data_1920 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Two-dimensional 1H-NMR studies of phospholipase-A2-inhibitor complexes bound to a micellar lipid-water interface ; _BMRB_accession_number 1920 _BMRB_flat_file_name bmr1920.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Dekker N. . . 2 Peters Anton R. . 3 Slotboom A. J. . 4 Boelens Rolf . . 5 Kaptein Robert . . 6 Dijkman Ruud . . 7 'de Haas' Gerard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Dekker, N., Peters, Anton R., Slotboom, A.J., Boelens, Rolf, Kaptein, Robert, Dijkman, Ruud, de Haas, Gerard, "Two-dimensional 1H-NMR studies of phospholipase-A2-inhibitor complexes bound to a micellar lipid-water interface," Eur. J. Biochem. 199 (3), 601-607 (1991). ; _Citation_title ; Two-dimensional 1H-NMR studies of phospholipase-A2-inhibitor complexes bound to a micellar lipid-water interface ; _Citation_status published _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 Dekker N. . . 2 Peters Anton R. . 3 Slotboom A. J. . 4 Boelens Rolf . . 5 Kaptein Robert . . 6 Dijkman Ruud . . 7 'de Haas' Gerard . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 199 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 601 _Page_last 607 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_phospholipase_A2 _Saveframe_category molecular_system _Mol_system_name 'phospholipase A2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'phospholipase A2' $phospholipase_A2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_phospholipase_A2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'phospholipase A2' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; ALWQFRSMIKCAIPGSHPLM DFNNYGCYCGLGGSGTPVDE LHRCCETHDNCYRDAKNLDS CKFLVDNPYTESYSYSCSNT EITCNSKNNACEAFICNCDR NAAICFSKAPYNKEHKNLDT KKYC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LEU 3 TRP 4 GLN 5 PHE 6 ARG 7 SER 8 MET 9 ILE 10 LYS 11 CYS 12 ALA 13 ILE 14 PRO 15 GLY 16 SER 17 HIS 18 PRO 19 LEU 20 MET 21 ASP 22 PHE 23 ASN 24 ASN 25 TYR 26 GLY 27 CYS 28 TYR 29 CYS 30 GLY 31 LEU 32 GLY 33 GLY 34 SER 35 GLY 36 THR 37 PRO 38 VAL 39 ASP 40 GLU 41 LEU 42 HIS 43 ARG 44 CYS 45 CYS 46 GLU 47 THR 48 HIS 49 ASP 50 ASN 51 CYS 52 TYR 53 ARG 54 ASP 55 ALA 56 LYS 57 ASN 58 LEU 59 ASP 60 SER 61 CYS 62 LYS 63 PHE 64 LEU 65 VAL 66 ASP 67 ASN 68 PRO 69 TYR 70 THR 71 GLU 72 SER 73 TYR 74 SER 75 TYR 76 SER 77 CYS 78 SER 79 ASN 80 THR 81 GLU 82 ILE 83 THR 84 CYS 85 ASN 86 SER 87 LYS 88 ASN 89 ASN 90 ALA 91 CYS 92 GLU 93 ALA 94 PHE 95 ILE 96 CYS 97 ASN 98 CYS 99 ASP 100 ARG 101 ASN 102 ALA 103 ALA 104 ILE 105 CYS 106 PHE 107 SER 108 LYS 109 ALA 110 PRO 111 TYR 112 ASN 113 LYS 114 GLU 115 HIS 116 LYS 117 ASN 118 LEU 119 ASP 120 THR 121 LYS 122 LYS 123 TYR 124 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 BMRB 1919 "phospholipase A2" 100.00 124 100.00 100.00 2.27e-85 BMRB 1921 "phospholipase A2" 100.00 124 100.00 100.00 2.27e-85 BMRB 387 "phospholipase A2" 100.00 124 100.00 100.00 2.27e-85 PDB 1FX9 "Carboxylic Ester Hydrolase Complex (Dimeric Pla2 + Mj33 Inhibitor + Sulphate Ions)" 100.00 124 99.19 99.19 4.23e-84 PDB 1FXF "Carboxylic Ester Hydrolase Complex (Dimeric Pla2 + Mj33 Inhibitor + Phosphate Ions)" 100.00 124 99.19 99.19 4.23e-84 PDB 1HN4 "Prophospholipase A2 Dimer Complexed With Mj33, Sulfate, And Calcium" 100.00 131 99.19 99.19 2.58e-84 PDB 1L8S "Carboxylic Ester Hydrolase Complex (Dimeric Pla2 + Lpc- Ether + Acetate + Phosphate Ions)" 100.00 124 99.19 99.19 4.23e-84 PDB 1P2P "Structure Of Porcine Pancreatic Phospholipase A2 At 2.6 Angstroms Resolution And Comparison With Bovine Phospholipase A2" 100.00 124 99.19 99.19 4.23e-84 PDB 1PIR "Solution Structure Of Porcine Pancreatic Phospholipase A2" 100.00 124 99.19 99.19 4.23e-84 PDB 1PIS "Solution Structure Of Porcine Pancreatic Phospholipase A2" 100.00 124 99.19 99.19 4.23e-84 PDB 1SFV "Porcine Pancreas Phospholipase A2, Nmr, Minimized Average Structure" 100.00 124 99.19 99.19 4.23e-84 PDB 1SFW "Porcine Pancreas Phospholipase A2, Nmr, 18 Structures" 100.00 124 99.19 99.19 4.23e-84 PDB 2AZY "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Cholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2AZZ "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Taurocholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2B00 "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Glycocholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2B01 "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Taurochenodeoxycholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2B03 "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Taurochenodeoxycholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2B04 "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With Glycochenodeoxycholate" 100.00 124 99.19 99.19 4.23e-84 PDB 2PHI "A Large Conformational Change Is Found In The Crystal Structure Of The Porcine Pancreatic Phospholipase A2 Point Mutant F63v" 100.00 124 98.39 98.39 2.99e-83 PDB 3FVI "Crystal Structure Of Complex Of Phospholipase A2 With Octyl Sulfates" 100.00 124 99.19 99.19 4.23e-84 PDB 3FVJ "Crystal Structure Of Phospholipase A2 1b Crystallized In The Presence Of Octyl Sulfate" 100.00 124 99.19 99.19 4.23e-84 PDB 3HSW "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With 2-Methoxycyclohexa-2-5-Diene-1,4-Dione" 100.00 124 99.19 99.19 4.23e-84 PDB 3L30 "Crystal Structure Of Porcine Pancreatic Phospholipase A2 Complexed With Dihydroxyberberine" 100.00 124 99.19 99.19 4.23e-84 PDB 3O4M "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With 1,2-Dihydroxybenzene" 100.00 124 99.19 99.19 4.23e-84 PDB 3QLM "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With N-Hexadecanoic Acid" 100.00 124 99.19 99.19 4.23e-84 PDB 4DBK "Crystal Structure Of Porcine Pancreatic Phospholipase A2 Complexed With Berberine" 100.00 124 99.19 99.19 4.23e-84 PDB 4G5I "Crystal Structure Of Porcine Pancreatic Pla2 In Complex With Dbp" 100.00 124 99.19 99.19 4.23e-84 PDB 4O1Y "Crystal Structure Of Porcine Pancreatic Phospholipase A2 In Complex With 1-naphthaleneacetic Acid" 100.00 124 99.19 99.19 4.23e-84 PDB 4P2P "An Independent Crystallographic Refinement Of Porcine Phospholipase A2 At 2.4 Angstroms Resolution" 100.00 124 99.19 99.19 4.23e-84 EMBL CAA68341 "unnamed protein product [Sus scrofa]" 100.00 146 99.19 99.19 4.13e-85 GB AAA31101 "phospholipase [Sus scrofa]" 100.00 146 99.19 99.19 4.13e-85 REF NP_001004037 "phospholipase A2, major isoenzyme precursor [Sus scrofa]" 100.00 146 99.19 99.19 4.13e-85 SP P00592 "RecName: Full=Phospholipase A2, major isoenzyme; AltName: Full=Group IB phospholipase A2; AltName: Full=Phosphatidylcholine 2-a" 100.00 146 99.19 99.19 4.13e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $phospholipase_A2 pig 9823 Eukaryota Metazoa Sus scrofa pancreas 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 $phospholipase_A2 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . na temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label HOD H . . ppm 4.6 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'phospholipase A2' _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 ALA HA H 3.3 . 1 2 . 1 ALA HB H -.26 . 1 3 . 3 TRP HD1 H 7.44 . 1 4 . 3 TRP HE3 H 7.52 . 1 5 . 3 TRP HZ2 H 7.55 . 1 6 . 3 TRP HZ3 H 7.16 . 1 7 . 3 TRP HH2 H 7.25 . 1 8 . 5 PHE HD1 H 7.17 . 1 9 . 5 PHE HD2 H 7.17 . 1 10 . 5 PHE HE1 H 6.97 . 1 11 . 5 PHE HE2 H 6.97 . 1 12 . 5 PHE HZ H 6.23 . 1 13 . 9 ILE HB H 1.64 . 1 14 . 9 ILE HD1 H -.08 . 1 15 . 17 HIS HD2 H 7.42 . 1 16 . 22 PHE HD1 H 6.9 . 1 17 . 22 PHE HD2 H 6.9 . 1 18 . 22 PHE HE1 H 7.01 . 1 19 . 22 PHE HE2 H 7.01 . 1 20 . 22 PHE HZ H 7.01 . 1 21 . 28 TYR HD1 H 7.2 . 1 22 . 28 TYR HD2 H 7.2 . 1 23 . 28 TYR HE1 H 6.49 . 1 24 . 28 TYR HE2 H 6.49 . 1 25 . 38 VAL HB H 1.77 . 1 26 . 38 VAL HG1 H .88 . 2 27 . 38 VAL HG2 H .56 . 2 28 . 41 LEU HB2 H 1.43 . 1 29 . 41 LEU HB3 H 1.43 . 1 30 . 41 LEU HG H 1.2 . 1 31 . 41 LEU HD1 H .11 . 2 32 . 41 LEU HD2 H .55 . 2 33 . 52 TYR HD1 H 6.73 . 1 34 . 52 TYR HD2 H 6.73 . 1 35 . 52 TYR HE1 H 6.23 . 1 36 . 52 TYR HE2 H 6.23 . 1 37 . 58 LEU HG H 1.48 . 1 38 . 58 LEU HD1 H .48 . 2 39 . 58 LEU HD2 H .58 . 2 40 . 63 PHE HD1 H 7.45 . 1 41 . 63 PHE HD2 H 7.45 . 1 42 . 63 PHE HE1 H 7.33 . 1 43 . 63 PHE HE2 H 7.33 . 1 44 . 63 PHE HZ H 7.33 . 1 45 . 69 TYR HD1 H 7.28 . 1 46 . 69 TYR HD2 H 7.28 . 1 47 . 69 TYR HE1 H 7.07 . 1 48 . 69 TYR HE2 H 7.07 . 1 49 . 75 TYR HD1 H 7.06 . 1 50 . 75 TYR HD2 H 7.06 . 1 51 . 75 TYR HE1 H 6.84 . 1 52 . 75 TYR HE2 H 6.84 . 1 53 . 94 PHE HD1 H 7.1 . 1 54 . 94 PHE HD2 H 7.1 . 1 55 . 94 PHE HE1 H 7.56 . 1 56 . 94 PHE HE2 H 7.56 . 1 57 . 94 PHE HZ H 7.45 . 1 58 . 106 PHE HD1 H 6.56 . 1 59 . 106 PHE HD2 H 6.56 . 1 60 . 106 PHE HE1 H 6.82 . 1 61 . 106 PHE HE2 H 6.82 . 1 62 . 106 PHE HZ H 7.1 . 1 63 . 111 TYR HD1 H 6.84 . 1 64 . 111 TYR HD2 H 6.84 . 1 65 . 111 TYR HE1 H 6.47 . 1 66 . 111 TYR HE2 H 6.47 . 1 67 . 115 HIS HD2 H 6.84 . 1 68 . 118 LEU HB2 H 1.2 . 1 69 . 118 LEU HB3 H 1.2 . 1 70 . 118 LEU HG H 1.33 . 1 71 . 118 LEU HD1 H .44 . 2 72 . 118 LEU HD2 H .47 . 2 73 . 123 TYR HD1 H 7.36 . 1 74 . 123 TYR HD2 H 7.36 . 1 75 . 123 TYR HE1 H 6.97 . 1 76 . 123 TYR HE2 H 6.97 . 1 stop_ save_