data_19468 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Fragment based approach and binding behavior of LFampinB with Lipopolysaccharide:biophysical aspects ; _BMRB_accession_number 19468 _BMRB_flat_file_name bmr19468.str _Entry_type original _Submission_date 2013-08-29 _Accession_date 2013-08-29 _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 Bhunia Anirban . . 2 Chatterjee Subhrangsu . . 3 Ghosh Anirban . . 4 Jana Jagannath . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19469 WK10_LPS 19470 KR8_LPS 19471 WG12_LPS stop_ _Original_release_date 2013-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Fragment based approach and binding behavior of LFampinB with Lipopolysaccharide: biophysical aspects' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhunia Anirban . . 2 Chatterjee Subhrangsu . . 3 Ghosh Anirban . . 4 Jana Jagannath . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name WR17_LPS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WR17_LPS $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2054.460 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence WKLLSKAQEKFGKNKSR loop_ _Residue_seq_code _Residue_label 1 TRP 2 LYS 3 LEU 4 LEU 5 SER 6 LYS 7 ALA 8 GLN 9 GLU 10 LYS 11 PHE 12 GLY 13 LYS 14 ASN 15 LYS 16 SER 17 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1BIY "Structure Of Diferric Buffalo Lactoferrin" 94.12 689 100.00 100.00 3.88e+00 PDB 1BLF "Structure Of Diferric Bovine Lactoferrin At 2.8 Angstroms Resolution" 100.00 689 100.00 100.00 7.45e-01 PDB 1CE2 "Structure Of Diferric Buffalo Lactoferrin At 2.5a Resolution" 94.12 689 100.00 100.00 3.85e+00 PDB 2MD1 "Fragment Based Approach And Binding Behavior Of Lfampinb With Lipopolysaccharide:biophysical Aspects" 100.00 17 100.00 100.00 3.10e-01 DBJ BAB03470 "lactoferrin [Bos taurus]" 100.00 708 100.00 100.00 7.22e-01 EMBL CAA06441 "lactoferrin [Bubalus bubalis]" 94.12 708 100.00 100.00 3.76e+00 EMBL CAA38572 "Bovine Lactoferrin [Bos taurus]" 100.00 681 100.00 100.00 6.95e-01 EMBL CAA40366 "lactotransferrin [Bos taurus]" 100.00 708 100.00 100.00 7.36e-01 GB AAA30609 "lactoferrin [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 GB AAA30610 "lactoferrin [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 GB AAB62030 "lactoferrin [Bos taurus]" 100.00 117 100.00 100.00 1.31e-01 GB AAI16052 "Lactotransferrin [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 GB ABD49105 "lactoferrin [Bos grunniens]" 100.00 708 100.00 100.00 7.43e-01 REF NP_001277789 "lactotransferrin precursor [Bubalus bubalis]" 94.12 708 100.00 100.00 3.69e+00 REF NP_851341 "lactotransferrin precursor [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 REF XP_005223077 "PREDICTED: lactotransferrin isoform X1 [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 REF XP_005900958 "PREDICTED: lactotransferrin [Bos mutus]" 100.00 708 100.00 100.00 7.22e-01 REF XP_006071637 "PREDICTED: lactotransferrin-like [Bubalus bubalis]" 94.12 563 100.00 100.00 3.06e+00 SP O77698 "RecName: Full=Lactotransferrin; Short=Lactoferrin; Flags: Precursor" 94.12 708 100.00 100.00 3.76e+00 SP P24627 "RecName: Full=Lactotransferrin; Short=Lactoferrin; Contains: RecName: Full=Lactoferricin-B; Short=Lfcin-B; Flags: Precursor" 100.00 708 100.00 100.00 7.29e-01 TPG DAA16815 "TPA: lactotransferrin precursor [Bos taurus]" 100.00 708 100.00 100.00 7.29e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.5 . pH pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name WR17_LPS _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 1 1 TRP HA H 4.652 0.004 1 2 1 1 TRP HB2 H 3.200 0.008 2 3 1 1 TRP HB3 H 3.200 0.008 2 4 1 1 TRP H H 8.180 -0.035 1 5 2 2 LYS H H 8.307 0.007 1 6 2 2 LYS HA H 4.337 0.011 1 7 2 2 LYS HB2 H 1.992 -0.005 2 8 2 2 LYS HB3 H 1.992 -0.005 2 9 2 2 LYS HD2 H 1.164 -0.002 2 10 2 2 LYS HD3 H 1.164 -0.002 2 11 3 3 LEU H H 8.230 0.007 1 12 3 3 LEU HA H 4.240 0.001 1 13 3 3 LEU HB2 H 1.595 0.002 2 14 3 3 LEU HB3 H 1.595 0.002 2 15 3 3 LEU HD1 H 0.897 -0.919 1 16 3 3 LEU HD2 H 0.897 -0.919 1 17 4 4 LEU H H 8.36 0.010 1 18 4 4 LEU HA H 4.390 0.001 1 19 4 4 LEU HB2 H 1.630 0.002 2 20 4 4 LEU HB3 H 1.630 0.002 2 21 4 4 LEU HD1 H 0.900 -0.006 1 22 4 4 LEU HD2 H 0.900 -0.006 1 23 5 5 SER H H 8.300 0.004 1 24 5 5 SER HA H 4.450 0.001 1 25 5 5 SER HB2 H 3.890 0.003 2 26 5 5 SER HB3 H 3.890 0.003 2 27 6 6 LYS H H 8.420 0.001 1 28 6 6 LYS HA H 4.300 0.002 1 29 6 6 LYS HB2 H 1.850 -0.004 2 30 6 6 LYS HB3 H 1.850 -0.004 2 31 6 6 LYS HG2 H 1.430 0.002 2 32 6 6 LYS HG3 H 1.430 0.002 2 33 6 6 LYS HD2 H 1.740 -0.003 2 34 6 6 LYS HD3 H 1.740 -0.003 2 35 7 7 ALA H H 8.275 0.002 1 36 7 7 ALA HA H 4.390 0.004 1 37 7 7 ALA HB H 1.490 0.003 1 38 8 8 GLN H H 8.294 0.004 1 39 8 8 GLN HA H 4.256 0.005 1 40 8 8 GLN HB2 H 2.080 0.001 2 41 8 8 GLN HB3 H 2.080 0.001 2 42 9 9 GLU H H 8.356 0.003 1 43 9 9 GLU HA H 4.417 0.005 1 44 9 9 GLU HB2 H 1.950 0.002 2 45 9 9 GLU HB3 H 1.950 0.002 2 46 9 9 GLU HG2 H 2.224 0.004 2 47 9 9 GLU HG3 H 2.224 0.004 2 48 10 10 LYS H H 7.888 0.003 1 49 10 10 LYS HA H 4.113 0.003 1 50 10 10 LYS HB2 H 1.889 0.003 2 51 10 10 LYS HB3 H 1.889 0.003 2 52 10 10 LYS HG2 H 1.414 -0.002 2 53 10 10 LYS HG3 H 1.414 -0.002 2 54 10 10 LYS HD2 H 1.600 0.001 2 55 10 10 LYS HD3 H 1.600 0.001 2 56 11 11 PHE H H 8.190 0.003 1 57 11 11 PHE HA H 4.200 -0.003 1 58 11 11 PHE HB2 H 3.200 0.002 2 59 11 11 PHE HB3 H 3.085 0.005 2 60 12 12 GLY H H 8.201 0.002 1 61 12 12 GLY HA2 H 3.908 0.002 2 62 12 12 GLY HA3 H 3.908 0.002 2 63 13 13 LYS H H 8.254 -0.003 1 64 13 13 LYS HA H 4.289 -0.001 1 65 13 13 LYS HB2 H 1.920 -0.002 2 66 13 13 LYS HB3 H 1.920 -0.002 2 67 13 13 LYS HG2 H 1.420 -0.002 2 68 13 13 LYS HG3 H 1.420 -0.002 2 69 13 13 LYS HD2 H 1.710 0.002 2 70 13 13 LYS HD3 H 1.710 0.002 2 71 14 14 ASN H H 8.476 -0.003 1 72 14 14 ASN HA H 4.688 0.002 1 73 14 14 ASN HB2 H 2.773 0.003 2 74 14 14 ASN HB3 H 2.773 0.003 2 75 15 15 LYS H H 8.206 0.001 1 76 15 15 LYS HA H 4.254 0.003 1 77 15 15 LYS HB2 H 1.866 0.003 2 78 15 15 LYS HB3 H 1.866 0.003 2 79 15 15 LYS HD2 H 1.771 0.005 2 80 15 15 LYS HD3 H 1.771 0.005 2 81 16 16 SER H H 8.410 -0.002 1 82 16 16 SER HA H 4.426 0.003 1 83 16 16 SER HB2 H 3.877 0.002 2 84 16 16 SER HB3 H 3.877 0.002 2 85 17 17 ARG H H 7.961 0.003 1 86 17 17 ARG HA H 4.159 0.002 1 87 17 17 ARG HB2 H 1.831 -0.005 2 88 17 17 ARG HB3 H 1.831 -0.005 2 89 17 17 ARG HG2 H 1.710 -0.004 2 90 17 17 ARG HG3 H 1.710 -0.004 2 stop_ save_