data_7388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; sPLA2 inhibitor pip 17 ; _BMRB_accession_number 7388 _BMRB_flat_file_name bmr7388.str _Entry_type original _Submission_date 2007-04-20 _Accession_date 2007-06-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Gopalakrishnakone P. P. . 6 Arjunan P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-20 original author . stop_ _Original_release_date 2008-02-20 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel peptide inhibitors of human secretory phospholipase A2 with antiinflammatory activity: solution structure and molecular modeling. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17973469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thwin M. M. . 2 Satyanarayanajois D. S. . 3 Nagarajarao L. M. . 4 Sato K. . . 5 Arjunan P. . . 6 Ramapatna S. L. . 7 Kumna P. V. . 8 Gopalakrishnakone P. P. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 50 _Journal_issue 24 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5938 _Page_last 5950 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pip17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pip17 $pip17 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pip17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pip17 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence LGRVDIHVWDGVYIRGR loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLY 3 ARG 4 VAL 5 ASP 6 ILE 7 HIS 8 VAL 9 TRP 10 ASP 11 GLY 12 VAL 13 TYR 14 ILE 15 ARG 16 GLY 17 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2P5J "Spla2 Inhibitor Pip 17" 100.00 17 100.00 100.00 9.13e-02 GB AAF73945 "antitoxic factor PLI [Malayopython reticulatus]" 100.00 201 100.00 100.00 9.07e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pip17 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $pip17 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details DMSO loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pip17 3 mM 'natural abundance' dimethylsulfoxide 50 % . H2O 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' . . . pressure 1 . atm temperature . . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pip17 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY HA2 H 3.947 0.020 2 2 2 2 GLY HA3 H 3.834 0.020 2 3 3 3 ARG H H 8.201 0.020 1 4 3 3 ARG HA H 4.367 0.020 1 5 3 3 ARG HB2 H 1.801 0.020 2 6 3 3 ARG HB3 H 1.591 0.020 2 7 3 3 ARG HG2 H 1.62 0.020 2 8 4 4 VAL H H 8.137 0.020 1 9 4 4 VAL HA H 4.154 0.020 1 10 4 4 VAL HB H 2.045 0.020 1 11 4 4 VAL HG2 H 0.843 0.020 1 12 5 5 ASP H H 8.503 0.020 1 13 5 5 ASP HA H 4.569 0.020 1 14 5 5 ASP HB3 H 2.583 0.020 2 15 6 6 ILE H H 7.738 0.020 1 16 6 6 ILE HA H 4.152 0.020 1 17 6 6 ILE HB H 1.736 0.020 1 18 6 6 ILE HD1 H 0.737 0.020 1 19 6 6 ILE HG12 H 1.236 0.020 2 20 6 6 ILE HG2 H 1.051 0.020 1 21 7 7 HIS H H 8.423 0.020 1 22 7 7 HIS HA H 4.598 0.020 1 23 7 7 HIS HB2 H 3.107 0.020 2 24 7 7 HIS HB3 H 2.990 0.020 2 25 8 8 VAL H H 7.860 0.020 1 26 8 8 VAL HA H 4.137 0.020 1 27 8 8 VAL HB H 1.899 0.020 1 28 8 8 VAL HG2 H 0.721 0.020 1 29 9 9 TRP H H 8.174 0.020 1 30 9 9 TRP HA H 4.558 0.020 1 31 9 9 TRP HB2 H 2.899 0.020 2 32 9 9 TRP HB3 H 2.750 0.020 2 33 10 10 ASP H H 8.238 0.020 1 34 10 10 ASP HA H 4.382 0.020 1 35 10 10 ASP HB2 H 2.691 0.020 2 36 10 10 ASP HB3 H 2.463 0.020 2 37 11 11 GLY H H 7.884 0.020 1 38 11 11 GLY HA2 H 3.741 0.020 2 39 11 11 GLY HA3 H 3.574 0.020 2 40 12 12 VAL H H 7.641 0.020 1 41 12 12 VAL HA H 4.081 0.020 1 42 12 12 VAL HB H 1.976 0.020 1 43 12 12 VAL HG2 H 0.770 0.020 1 44 13 13 TYR H H 8.227 0.020 1 45 13 13 TYR HA H 4.572 0.020 1 46 13 13 TYR HB2 H 3.203 0.020 2 47 13 13 TYR HB3 H 3.020 0.020 2 48 14 14 ILE H H 7.956 0.020 1 49 14 14 ILE HA H 4.149 0.020 1 50 14 14 ILE HB H 1.719 0.020 1 51 14 14 ILE HD1 H 0.789 0.020 1 52 14 14 ILE HG12 H 1.388 0.020 2 53 14 14 ILE HG2 H 1.081 0.020 1 54 15 15 ARG H H 8.196 0.020 1 55 15 15 ARG HA H 4.345 0.020 1 56 15 15 ARG HB2 H 1.798 0.020 2 57 15 15 ARG HB3 H 1.612 0.020 2 58 15 15 ARG HG2 H 1.62 0.020 2 59 16 16 GLY H H 8.285 0.020 1 60 16 16 GLY HA2 H 3.794 0.020 2 61 16 16 GLY HA3 H 3.794 0.020 2 62 17 17 ARG H H 7.889 0.020 1 63 17 17 ARG HA H 4.149 0.020 1 64 17 17 ARG HB2 H 1.765 0.020 2 65 17 17 ARG HB3 H 1.627 0.020 2 stop_ save_