Structure of PDB 6qjz Chain A Binding Site BS01

Receptor Information
>6qjz Chain A (length=504) Species: 3860 (Lathyrus sativus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETATTLTGLLQSVAKTFPSRRGISLAGKFDLTHSHLNELVESAADHLISA
GIKPNDVVALTFPNTVEYVILFLAVIRVRATAAPLNAAYTAEEFEFYLSD
SESKLLLTPLEGNKPAQDAASKLSIPLGSASLTKSEEETKLTISLKHPES
GSVAKLINEPSDVALFLHTSGTTSRPKGVPLTQHNLVSSVKNIQSVYQLT
ESDSTVIVLPLFHVHGLIAGLLSSLGSGAAVVLPAAGRFSASTFWKDMIQ
YNATWYTAVPTIHQIILDRHLNNPEPAYPKLRFIRSCSASLAPVILGRLE
ESFGAPVLEAYAMTEASHLMSSNPLPQNGPHKAGSVGKPVGQEMAILDES
GRVLEAGVNGEVCIRGENVTKGYKNNEAANTAAFLFGWFHTGDIGYFDSD
GYLHLVGRIKELINRGGEKISPIEVDAVLLSHPDVAQAVAFGIPDQKYGE
EIHCAIIPREGSNIDAEEVLTFCKKNLASFKVPKKVFITDSLPRRLVAEH
FVSK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6qjz Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6qjz The identification and characterization of an oxalyl-CoA synthetase from grass pea ( Lathyrus sativus L.).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H221 S296 A297 S298 A320 M321 T322 D401 L413 K418 K427
Binding residue
(residue number reindexed from 1)		H213 S288 A289 S290 A312 M313 T314 D393 L405 K410 K419
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T177 S197 H221 T322 E323 N422 K427
Catalytic site (residue number reindexed from 1) T169 S189 H213 T314 E315 N414 K419
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016874 ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qjz, PDBe:6qjz, PDBj:6qjz
PDBsum6qjz
PubMed35359497
UniProtA0A3G8GC37

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