data_17184 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17184 _Entry.Title ; Lactose Binding to Galectin-1 Modulates Structural Dynamics, Increases Conformational Entropy, and Occurs with Apparent Negative Cooperativity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-10 _Entry.Accession_date 2010-09-10 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Irina Nesmelova . V. . 17184 2 Elena Ermakova . . . 17184 3 Vladimir Daragan . A. . 17184 4 Mabel Pang . . . 17184 5 Margarita Menendez . . . 17184 6 Laura Lagartera . . . 17184 7 Dolores Solis . . . 17184 8 Linda Baum . G. . 17184 9 Kevin Mayo . H. . 17184 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 1 17184 'pKa values' 1 17184 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 17184 'pKa values' 1 17184 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-11-10 2010-09-10 original author . 17184 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17184 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20184898 _Citation.Full_citation . _Citation.Title 'Lactose Binding to Galectin-1 Modulates Structural Dynamics, Increases Conformational Entropy, and Occurs with Apparent Negative Cooperativity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 397 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1209 _Citation.Page_last 1230 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Irina Nesmelova . V. . 17184 1 2 Elena Ermakova . . . 17184 1 3 Vladimir Daragan . A. . 17184 1 4 Mabel Pang . . . 17184 1 5 Margarita Menendez . . . 17184 1 6 Laura Lagartera . . . 17184 1 7 Dolores Solis . . . 17184 1 8 Linda Baum . G. . 17184 1 9 Kevin Mayo . H. . 17184 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17184 _Assembly.ID 1 _Assembly.Name gal1/LAT _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 gal1 1 $gal1 A . yes native no no . . . 17184 1 2 LAT 2 $LAT B . yes native no no . . . 17184 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gal1 _Entity.Sf_category entity _Entity.Sf_framecode gal1 _Entity.Entry_ID 17184 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name gal1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MACGLVASNLNLKPGECLRV RGEVAPDAKSFVLNLGKDSN NLCLHFNPRFNAHGDANTIV CNSKDGGAWGTEQREAVFPF QPGSVAEVCITFDQANLTVK LPDGYEFKFPNRLNLEAINY MAADGDFKIKCVAFD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15800 . galectin-1 . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 2 no PDB 1GZW . "X-Ray Crystal Structure Of Human Galectin-1" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 3 no PDB 1W6M . "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Galactose" . . . . . 99.26 134 98.51 98.51 1.91e-90 . . . . 17184 1 4 no PDB 1W6N . "X-Ray Crystal Structure Of C2s Human Galectin-1" . . . . . 99.26 134 98.51 98.51 1.91e-90 . . . . 17184 1 5 no PDB 1W6O . "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Lactose" . . . . . 99.26 134 98.51 98.51 1.91e-90 . . . . 17184 1 6 no PDB 1W6P . "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With N-Acetyl-Lactosamine" . . . . . 99.26 134 98.51 98.51 1.91e-90 . . . . 17184 1 7 no PDB 1W6Q . "X-Ray Crystal Structure Of R111h Human Galectin-1" . . . . . 99.26 134 99.25 99.25 1.10e-91 . . . . 17184 1 8 no PDB 2KM2 . "Galectin-1 Dimer" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 9 no PDB 3OY8 . "Crystal Structure Of Human Galectin-1 In Complex With Lactobionic Acid" . . . . . 99.26 134 97.76 97.76 4.83e-89 . . . . 17184 1 10 no PDB 3OYW . "Crystal Structure Of Human Galectin-1 In Complex With Thiodigalactoside" . . . . . 99.26 134 97.76 97.76 4.83e-89 . . . . 17184 1 11 no PDB 3T2T . "Crystal Structure Of Human Galectin-1 In Complex With Methyl 2-o- Acetyl-3-o-toluoyl-beta-d-talopyranoside" . . . . . 100.00 135 97.78 97.78 5.87e-90 . . . . 17184 1 12 no PDB 3W58 . "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p21)" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 13 no PDB 3W59 . "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p212121)" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 14 no DBJ BAC77389 . "putative MAPK activating protein [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 15 no DBJ BAG35095 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 16 no DBJ BAG72608 . "lectin, galactoside-binding, soluble, 1 [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 17 no EMBL CAA32938 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 18 no EMBL CAA33328 . "14 kDa beta-galactoside-binding lectin [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 19 no EMBL CAG30397 . "LGALS1 [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 20 no EMBL CAH92239 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 135 97.04 97.78 2.67e-91 . . . . 17184 1 21 no EMBL CAK54541 . "LGALS1 [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 22 no GB AAA36170 . "lectin precursor [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 23 no GB AAB00777 . "14 kDa beta-galactoside-binding lectin [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 24 no GB AAH01693 . "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 25 no GB AAH20675 . "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 26 no GB AAP35421 . "lectin, galactoside-binding, soluble, 1 (galectin 1) [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 27 no PRF 1409286A . "beta galactoside binding lectin" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 28 no PRF 1713410A . "beta galactoside soluble lectin" . . . . . 99.26 134 100.00 100.00 1.70e-92 . . . . 17184 1 29 no REF NP_001126310 . "galectin-1 [Pongo abelii]" . . . . . 100.00 135 97.04 97.78 2.67e-91 . . . . 17184 1 30 no REF NP_001135409 . "galectin-1 [Papio anubis]" . . . . . 100.00 135 97.78 99.26 5.19e-92 . . . . 17184 1 31 no REF NP_001162098 . "galectin-1 [Macaca mulatta]" . . . . . 100.00 135 97.78 99.26 5.19e-92 . . . . 17184 1 32 no REF NP_002296 . "galectin-1 [Homo sapiens]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 33 no REF XP_001162104 . "PREDICTED: galectin-1 [Pan troglodytes]" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 34 no SP P09382 . "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa laminin-binding protein; Short=HLBP14; AltName: Full=14 kDa lectin;" . . . . . 100.00 135 100.00 100.00 1.49e-93 . . . . 17184 1 35 no SP Q5R7M1 . "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa lectin; AltName: Full=Beta-galactoside-binding lectin L-14-I; AltNa" . . . . . 100.00 135 97.04 97.78 2.67e-91 . . . . 17184 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17184 1 2 . ALA . 17184 1 3 . CYS . 17184 1 4 . GLY . 17184 1 5 . LEU . 17184 1 6 . VAL . 17184 1 7 . ALA . 17184 1 8 . SER . 17184 1 9 . ASN . 17184 1 10 . LEU . 17184 1 11 . ASN . 17184 1 12 . LEU . 17184 1 13 . LYS . 17184 1 14 . PRO . 17184 1 15 . GLY . 17184 1 16 . GLU . 17184 1 17 . CYS . 17184 1 18 . LEU . 17184 1 19 . ARG . 17184 1 20 . VAL . 17184 1 21 . ARG . 17184 1 22 . GLY . 17184 1 23 . GLU . 17184 1 24 . VAL . 17184 1 25 . ALA . 17184 1 26 . PRO . 17184 1 27 . ASP . 17184 1 28 . ALA . 17184 1 29 . LYS . 17184 1 30 . SER . 17184 1 31 . PHE . 17184 1 32 . VAL . 17184 1 33 . LEU . 17184 1 34 . ASN . 17184 1 35 . LEU . 17184 1 36 . GLY . 17184 1 37 . LYS . 17184 1 38 . ASP . 17184 1 39 . SER . 17184 1 40 . ASN . 17184 1 41 . ASN . 17184 1 42 . LEU . 17184 1 43 . CYS . 17184 1 44 . LEU . 17184 1 45 . HIS . 17184 1 46 . PHE . 17184 1 47 . ASN . 17184 1 48 . PRO . 17184 1 49 . ARG . 17184 1 50 . PHE . 17184 1 51 . ASN . 17184 1 52 . ALA . 17184 1 53 . HIS . 17184 1 54 . GLY . 17184 1 55 . ASP . 17184 1 56 . ALA . 17184 1 57 . ASN . 17184 1 58 . THR . 17184 1 59 . ILE . 17184 1 60 . VAL . 17184 1 61 . CYS . 17184 1 62 . ASN . 17184 1 63 . SER . 17184 1 64 . LYS . 17184 1 65 . ASP . 17184 1 66 . GLY . 17184 1 67 . GLY . 17184 1 68 . ALA . 17184 1 69 . TRP . 17184 1 70 . GLY . 17184 1 71 . THR . 17184 1 72 . GLU . 17184 1 73 . GLN . 17184 1 74 . ARG . 17184 1 75 . GLU . 17184 1 76 . ALA . 17184 1 77 . VAL . 17184 1 78 . PHE . 17184 1 79 . PRO . 17184 1 80 . PHE . 17184 1 81 . GLN . 17184 1 82 . PRO . 17184 1 83 . GLY . 17184 1 84 . SER . 17184 1 85 . VAL . 17184 1 86 . ALA . 17184 1 87 . GLU . 17184 1 88 . VAL . 17184 1 89 . CYS . 17184 1 90 . ILE . 17184 1 91 . THR . 17184 1 92 . PHE . 17184 1 93 . ASP . 17184 1 94 . GLN . 17184 1 95 . ALA . 17184 1 96 . ASN . 17184 1 97 . LEU . 17184 1 98 . THR . 17184 1 99 . VAL . 17184 1 100 . LYS . 17184 1 101 . LEU . 17184 1 102 . PRO . 17184 1 103 . ASP . 17184 1 104 . GLY . 17184 1 105 . TYR . 17184 1 106 . GLU . 17184 1 107 . PHE . 17184 1 108 . LYS . 17184 1 109 . PHE . 17184 1 110 . PRO . 17184 1 111 . ASN . 17184 1 112 . ARG . 17184 1 113 . LEU . 17184 1 114 . ASN . 17184 1 115 . LEU . 17184 1 116 . GLU . 17184 1 117 . ALA . 17184 1 118 . ILE . 17184 1 119 . ASN . 17184 1 120 . TYR . 17184 1 121 . MET . 17184 1 122 . ALA . 17184 1 123 . ALA . 17184 1 124 . ASP . 17184 1 125 . GLY . 17184 1 126 . ASP . 17184 1 127 . PHE . 17184 1 128 . LYS . 17184 1 129 . ILE . 17184 1 130 . LYS . 17184 1 131 . CYS . 17184 1 132 . VAL . 17184 1 133 . ALA . 17184 1 134 . PHE . 17184 1 135 . ASP . 17184 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17184 1 . ALA 2 2 17184 1 . CYS 3 3 17184 1 . GLY 4 4 17184 1 . LEU 5 5 17184 1 . VAL 6 6 17184 1 . ALA 7 7 17184 1 . SER 8 8 17184 1 . ASN 9 9 17184 1 . LEU 10 10 17184 1 . ASN 11 11 17184 1 . LEU 12 12 17184 1 . LYS 13 13 17184 1 . PRO 14 14 17184 1 . GLY 15 15 17184 1 . GLU 16 16 17184 1 . CYS 17 17 17184 1 . LEU 18 18 17184 1 . ARG 19 19 17184 1 . VAL 20 20 17184 1 . ARG 21 21 17184 1 . GLY 22 22 17184 1 . GLU 23 23 17184 1 . VAL 24 24 17184 1 . ALA 25 25 17184 1 . PRO 26 26 17184 1 . ASP 27 27 17184 1 . ALA 28 28 17184 1 . LYS 29 29 17184 1 . SER 30 30 17184 1 . PHE 31 31 17184 1 . VAL 32 32 17184 1 . LEU 33 33 17184 1 . ASN 34 34 17184 1 . LEU 35 35 17184 1 . GLY 36 36 17184 1 . LYS 37 37 17184 1 . ASP 38 38 17184 1 . SER 39 39 17184 1 . ASN 40 40 17184 1 . ASN 41 41 17184 1 . LEU 42 42 17184 1 . CYS 43 43 17184 1 . LEU 44 44 17184 1 . HIS 45 45 17184 1 . PHE 46 46 17184 1 . ASN 47 47 17184 1 . PRO 48 48 17184 1 . ARG 49 49 17184 1 . PHE 50 50 17184 1 . ASN 51 51 17184 1 . ALA 52 52 17184 1 . HIS 53 53 17184 1 . GLY 54 54 17184 1 . ASP 55 55 17184 1 . ALA 56 56 17184 1 . ASN 57 57 17184 1 . THR 58 58 17184 1 . ILE 59 59 17184 1 . VAL 60 60 17184 1 . CYS 61 61 17184 1 . ASN 62 62 17184 1 . SER 63 63 17184 1 . LYS 64 64 17184 1 . ASP 65 65 17184 1 . GLY 66 66 17184 1 . GLY 67 67 17184 1 . ALA 68 68 17184 1 . TRP 69 69 17184 1 . GLY 70 70 17184 1 . THR 71 71 17184 1 . GLU 72 72 17184 1 . GLN 73 73 17184 1 . ARG 74 74 17184 1 . GLU 75 75 17184 1 . ALA 76 76 17184 1 . VAL 77 77 17184 1 . PHE 78 78 17184 1 . PRO 79 79 17184 1 . PHE 80 80 17184 1 . GLN 81 81 17184 1 . PRO 82 82 17184 1 . GLY 83 83 17184 1 . SER 84 84 17184 1 . VAL 85 85 17184 1 . ALA 86 86 17184 1 . GLU 87 87 17184 1 . VAL 88 88 17184 1 . CYS 89 89 17184 1 . ILE 90 90 17184 1 . THR 91 91 17184 1 . PHE 92 92 17184 1 . ASP 93 93 17184 1 . GLN 94 94 17184 1 . ALA 95 95 17184 1 . ASN 96 96 17184 1 . LEU 97 97 17184 1 . THR 98 98 17184 1 . VAL 99 99 17184 1 . LYS 100 100 17184 1 . LEU 101 101 17184 1 . PRO 102 102 17184 1 . ASP 103 103 17184 1 . GLY 104 104 17184 1 . TYR 105 105 17184 1 . GLU 106 106 17184 1 . PHE 107 107 17184 1 . LYS 108 108 17184 1 . PHE 109 109 17184 1 . PRO 110 110 17184 1 . ASN 111 111 17184 1 . ARG 112 112 17184 1 . LEU 113 113 17184 1 . ASN 114 114 17184 1 . LEU 115 115 17184 1 . GLU 116 116 17184 1 . ALA 117 117 17184 1 . ILE 118 118 17184 1 . ASN 119 119 17184 1 . TYR 120 120 17184 1 . MET 121 121 17184 1 . ALA 122 122 17184 1 . ALA 123 123 17184 1 . ASP 124 124 17184 1 . GLY 125 125 17184 1 . ASP 126 126 17184 1 . PHE 127 127 17184 1 . LYS 128 128 17184 1 . ILE 129 129 17184 1 . LYS 130 130 17184 1 . CYS 131 131 17184 1 . VAL 132 132 17184 1 . ALA 133 133 17184 1 . PHE 134 134 17184 1 . ASP 135 135 17184 1 stop_ save_ save_LAT _Entity.Sf_category entity _Entity.Sf_framecode LAT _Entity.Entry_ID 17184 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name LAT _Entity.Type SACCHARIDE _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID LAT _Entity.Nonpolymer_comp_label $chem_comp_LAT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LAT . 17184 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17184 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $gal1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17184 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17184 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $gal1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17184 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LAT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LAT _Chem_comp.Entry_ID 17184 _Chem_comp.ID LAT _Chem_comp.Provenance . _Chem_comp.Name BETA-LACTOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code LAT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LAT _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.296 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DLL _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 11 16:17:50 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17184 LAT C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17184 LAT GUBGYTABKSRVRQ-DCSYEGIMSA-N InChIKey InChI 1.03 17184 LAT InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 InChI InChI 1.03 17184 LAT O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO SMILES ACDLabs 10.04 17184 LAT OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 17184 LAT OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 17184 LAT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17184 LAT 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 17184 LAT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . S 0 . . . . no no . . . . 24.303 . 15.400 . 77.362 . -0.482 0.116 -1.129 1 . 17184 LAT C2 . C2 . . C . . R 0 . . . . no no . . . . 24.409 . 14.955 . 75.927 . -1.232 0.711 -2.323 2 . 17184 LAT C3 . C3 . . C . . S 0 . . . . no no . . . . 23.175 . 15.384 . 75.136 . -1.045 -0.205 -3.537 3 . 17184 LAT C4 . C4 . . C . . R 0 . . . . no no . . . . 21.957 . 14.835 . 75.867 . 0.455 -0.428 -3.754 4 . 17184 LAT C5 . C5 . . C . . R 0 . . . . no no . . . . 21.929 . 15.374 . 77.289 . 1.077 -0.938 -2.452 5 . 17184 LAT C6 . C6 . . C . . N 0 . . . . no no . . . . 20.745 . 14.816 . 78.048 . 2.569 -1.198 -2.669 6 . 17184 LAT O1 . O1 . . O . . N 0 . . . . no no . . . . 25.347 . 14.809 . 78.097 . -0.677 0.949 0.015 7 . 17184 LAT O2 . O2 . . O . . N 0 . . . . no no . . . . 25.601 . 15.386 . 75.280 . -2.623 0.816 -2.010 8 . 17184 LAT O3 . O3 . . O . . N 0 . . . . no no . . . . 23.272 . 14.957 . 73.786 . -1.614 0.410 -4.694 9 . 17184 LAT O4 . O4 . . O . . N 0 . . . . no no . . . . 22.027 . 13.423 . 75.959 . 1.072 0.804 -4.133 10 . 17184 LAT O5 . O5 . . O . . N 0 . . . . no no . . . . 23.113 . 14.938 . 77.987 . 0.910 0.036 -1.424 11 . 17184 LAT O6 . O6 . . O . . N 0 . . . . no no . . . . 20.907 . 15.096 . 79.425 . 3.150 -1.677 -1.455 12 . 17184 LAT C1' . C1' . . C . . R 0 . . . . no no . . . . 27.195 . 15.055 . 81.755 . 0.011 0.041 3.973 13 . 17184 LAT C2' . C2' . . C . . R 0 . . . . no no . . . . 25.680 . 15.187 . 81.860 . 1.274 0.323 3.156 14 . 17184 LAT C3' . C3' . . C . . R 0 . . . . no no . . . . 25.055 . 14.764 . 80.516 . 0.882 1.047 1.863 15 . 17184 LAT C4' . C4' . . C . . S 0 . . . . no no . . . . 25.709 . 15.482 . 79.329 . -0.190 0.221 1.144 16 . 17184 LAT C5' . C5' . . C . . R 0 . . . . no no . . . . 27.233 . 15.429 . 79.387 . -1.342 -0.054 2.112 17 . 17184 LAT C6' . C6' . . C . . N 0 . . . . no no . . . . 27.890 . 16.349 . 78.374 . -2.432 -0.852 1.394 18 . 17184 LAT O1' . O1' . . O . . N 0 . . . . no yes . . . . 27.785 . 15.504 . 82.930 . 0.370 -0.607 5.194 19 . 17184 LAT O2' . O2' . . O . . N 0 . . . . no no . . . . 25.147 . 14.351 . 82.853 . 2.163 1.145 3.914 20 . 17184 LAT O3' . O3' . . O . . N 0 . . . . no no . . . . 23.661 . 14.972 . 80.608 . 2.027 1.185 1.020 21 . 17184 LAT O5' . O5' . . O . . N 0 . . . . no no . . . . 27.668 . 15.866 . 80.680 . -0.866 -0.801 3.230 22 . 17184 LAT O6' . O6' . . O . . N 0 . . . . no no . . . . 28.766 . 15.614 . 77.533 . -3.512 -1.102 2.295 23 . 17184 LAT H1 . H1 . . H . . N 0 . . . . no no . . . . 24.329 . 16.514 . 77.351 . -0.867 -0.881 -0.920 24 . 17184 LAT H2 . H2 . . H . . N 0 . . . . no no . . . . 24.460 . 13.841 . 75.952 . -0.834 1.700 -2.548 25 . 17184 LAT H3 . H3 . . H . . N 0 . . . . no no . . . . 23.084 . 16.494 . 75.081 . -1.535 -1.161 -3.353 26 . 17184 LAT H4 . H4 . . H . . N 0 . . . . no no . . . . 21.048 . 15.143 . 75.298 . 0.604 -1.167 -4.542 27 . 17184 LAT H5 . H5 . . H . . N 0 . . . . no no . . . . 21.867 . 16.485 . 77.233 . 0.587 -1.865 -2.156 28 . 17184 LAT H61 . H61 . . H . . N 0 . . . . no no . . . . 19.772 . 15.188 . 77.650 . 3.060 -0.271 -2.966 29 . 17184 LAT H62 . H62 . . H . . N 0 . . . . no no . . . . 20.588 . 13.729 . 77.851 . 2.698 -1.944 -3.453 30 . 17184 LAT HO2 . HO2 . . H . . N 0 . . . . no no . . . . 25.667 . 15.105 . 74.374 . -2.693 1.394 -1.239 31 . 17184 LAT HO3 . HO3 . . H . . N 0 . . . . no no . . . . 22.504 . 15.223 . 73.294 . -2.553 0.542 -4.507 32 . 17184 LAT HO4 . HO4 . . H . . N 0 . . . . no no . . . . 21.267 . 13.080 . 76.415 . 0.646 1.089 -4.952 33 . 17184 LAT HO6 . HO6 . . H . . N 0 . . . . no no . . . . 20.163 . 14.745 . 79.901 . 4.089 -1.828 -1.635 34 . 17184 LAT H1' . H1' . . H . . N 0 . . . . no no . . . . 27.455 . 13.985 . 81.578 . -0.492 0.981 4.197 35 . 17184 LAT H2' . H2' . . H . . N 0 . . . . no no . . . . 25.449 . 16.246 . 82.118 . 1.767 -0.617 2.911 36 . 17184 LAT H3' . H3' . . H . . N 0 . . . . no no . . . . 25.243 . 13.683 . 80.317 . 0.484 2.033 2.103 37 . 17184 LAT H4' . H4' . . H . . N 0 . . . . no no . . . . 25.356 . 16.539 . 79.370 . 0.239 -0.723 0.810 38 . 17184 LAT H5' . H5' . . H . . N 0 . . . . no no . . . . 27.525 . 14.375 . 79.167 . -1.756 0.892 2.459 39 . 17184 LAT H6'1 . H6'1 . . H . . N 0 . . . . no no . . . . 27.137 . 16.925 . 77.787 . -2.797 -0.282 0.539 40 . 17184 LAT H6'2 . H6'2 . . H . . N 0 . . . . no no . . . . 28.407 . 17.205 . 78.865 . -2.020 -1.800 1.048 41 . 17184 LAT HO1' . HO1' . . H . . N 0 . . . . no no . . . . 28.729 . 15.421 . 82.864 . -0.450 -0.766 5.678 42 . 17184 LAT HO2' . HO2' . . H . . N 0 . . . . no no . . . . 24.202 . 14.433 . 82.918 . 2.384 0.653 4.716 43 . 17184 LAT HO3' . HO3' . . H . . N 0 . . . . no no . . . . 23.275 . 14.711 . 79.779 . 2.674 1.710 1.510 44 . 17184 LAT HO6' . HO6' . . H . . N 0 . . . . no no . . . . 29.177 . 16.189 . 76.899 . -4.176 -1.606 1.804 45 . 17184 LAT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 17184 LAT 2 . SING C1 O1 no N 2 . 17184 LAT 3 . SING C1 O5 no N 3 . 17184 LAT 4 . SING C1 H1 no N 4 . 17184 LAT 5 . SING C2 C3 no N 5 . 17184 LAT 6 . SING C2 O2 no N 6 . 17184 LAT 7 . SING C2 H2 no N 7 . 17184 LAT 8 . SING C3 C4 no N 8 . 17184 LAT 9 . SING C3 O3 no N 9 . 17184 LAT 10 . SING C3 H3 no N 10 . 17184 LAT 11 . SING C4 C5 no N 11 . 17184 LAT 12 . SING C4 O4 no N 12 . 17184 LAT 13 . SING C4 H4 no N 13 . 17184 LAT 14 . SING C5 C6 no N 14 . 17184 LAT 15 . SING C5 O5 no N 15 . 17184 LAT 16 . SING C5 H5 no N 16 . 17184 LAT 17 . SING C6 O6 no N 17 . 17184 LAT 18 . SING C6 H61 no N 18 . 17184 LAT 19 . SING C6 H62 no N 19 . 17184 LAT 20 . SING O1 C4' no N 20 . 17184 LAT 21 . SING O2 HO2 no N 21 . 17184 LAT 22 . SING O3 HO3 no N 22 . 17184 LAT 23 . SING O4 HO4 no N 23 . 17184 LAT 24 . SING O6 HO6 no N 24 . 17184 LAT 25 . SING C1' C2' no N 25 . 17184 LAT 26 . SING C1' O1' no N 26 . 17184 LAT 27 . SING C1' O5' no N 27 . 17184 LAT 28 . SING C1' H1' no N 28 . 17184 LAT 29 . SING C2' C3' no N 29 . 17184 LAT 30 . SING C2' O2' no N 30 . 17184 LAT 31 . SING C2' H2' no N 31 . 17184 LAT 32 . SING C3' C4' no N 32 . 17184 LAT 33 . SING C3' O3' no N 33 . 17184 LAT 34 . SING C3' H3' no N 34 . 17184 LAT 35 . SING C4' C5' no N 35 . 17184 LAT 36 . SING C4' H4' no N 36 . 17184 LAT 37 . SING C5' C6' no N 37 . 17184 LAT 38 . SING C5' O5' no N 38 . 17184 LAT 39 . SING C5' H5' no N 39 . 17184 LAT 40 . SING C6' O6' no N 40 . 17184 LAT 41 . SING C6' H6'1 no N 41 . 17184 LAT 42 . SING C6' H6'2 no N 42 . 17184 LAT 43 . SING O1' HO1' no N 43 . 17184 LAT 44 . SING O2' HO2' no N 44 . 17184 LAT 45 . SING O3' HO3' no N 45 . 17184 LAT 46 . SING O6' HO6' no N 46 . 17184 LAT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17184 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'LAT was titrated into solution' _Sample.Aggregate_sample_number 26 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 gal1 '[U-13C; U-15N]' . . 1 $gal1 . . . 34 2000 uM . . . . 17184 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 17184 1 3 'deuterated DTT' 'natural abundance' . . . . . . 2 . . mM . . . . 17184 1 4 LAT 'natural abundance' . . 2 $LAT . . . 0 100 mM . . . . 17184 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17184 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17184 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17184 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 17184 1 pressure ambient . atm 17184 1 temperature 303 . K 17184 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17184 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17184 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17184 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17184 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17184 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17184 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17184 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17184 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Unity Inova' . 800 . . . 17184 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17184 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17184 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_titration _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pH_titration _PH_titration_list.Entry_ID 17184 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $sample_conditions_1 _PH_titration_list.Expt_observed_param 'chemcial shifts' _PH_titration_list.Details . _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17184 1 stop_ loop_ _PH_titration_software.Software_ID _PH_titration_software.Software_label _PH_titration_software.Method_ID _PH_titration_software.Method_label _PH_titration_software.Entry_ID _PH_titration_software.PH_titration_list_ID 1 $NMRPipe . . 17184 1 2 $NMRView . . 17184 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . 1 1 . . . . . . . . . . . . . . . . . . . . . . . 0.08 . . . . . . . . . 17184 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17184 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17184 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $NMRPipe . . 17184 1 2 $NMRView . . 17184 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 . 1 . 1 1 . . . . . . . . . . . 'chemical shifts' K1 21000 6000 M-1 17184 1 2 . 2 . 1 1 . . . . . . . . . . . 'chemical shifts' K2 4000 2000 M-1 17184 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 gal1 1 $gal1 17184 1 1 1 2 LAT 2 $LAT 17184 1 2 1 1 gal1 1 $gal1 17184 1 2 1 2 LAT 2 $LAT 17184 1 stop_ save_