Structure of PDB 3gpc Chain A Binding Site BS02

Receptor Information
>3gpc Chain A (length=532) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHQEVPAKFNFASDVLDHWADMEKAGKRPPSPALWWVNGKGKELMWNFRE
LSENSQQAANVLSGACGLQRGDRVAVVLPRVPEWWLVILGCIRAGLIFMP
GTIQMKSTDILYRLQMSKAKAIVAGDEVIQEVDTVASECPSLRIKLLVSE
KSCDGWLNFKKLLNEASTTHHCVETGSQEASAIYFTSGGLPKMAEHSYSS
LGLKAKMDAGWTGLQASDIMWTISDTGWILNILCSLMEPWALGACTFVHL
LPKFDPLVILKTLSSYPIKSMMGAPIVYRMLLQQDLSSYKFPHLQNCVTV
GESLLPETLENWRAQTGLDIRESYGQTETGLTCMVSKTMKIKPGYMGTAA
SCYDVQIIDDKGNVLPPGTEGDIGIRVKPIRPIGIFSGYVDNPDKTAANI
RGDFWLLGDRGIKDEDGYFQFMGRADDIINSSGYRIGPSEVENALMEHPA
VVETAVISSPDPVRGEVVKAFVVLASQFLSHDPEQLTKELQQHVKSVTAP
YKYPRKIEFVLNLPKTVTGKIQRAKLRDKEWK
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain3gpc Chain A Residue 578 [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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PDB3gpc Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G338 E339 S340 E359 Y361 G362 Q363 T364 D446 F458 R461 T553 K557 Q559
Binding residue
(residue number reindexed from 1)		G301 E302 S303 E322 Y324 G325 Q326 T327 D409 F421 R424 T516 K520 Q522
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T221 T364 E365 N467 R472 K557
Catalytic site (residue number reindexed from 1) T186 T327 E328 N430 R435 K520
Enzyme Commision number 6.2.1.2: medium-chain acyl-CoA ligase.
6.2.1.25: benzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005524 ATP binding
GO:0015645 fatty acid ligase activity
GO:0016874 ligase activity
GO:0018858 benzoate-CoA ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0046872 metal ion binding
GO:0102391 decanoate-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006637 acyl-CoA metabolic process
GO:0036112 medium-chain fatty-acyl-CoA metabolic process
GO:0042593 glucose homeostasis
GO:0070328 triglyceride homeostasis
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gpc, PDBe:3gpc, PDBj:3gpc
PDBsum3gpc
PubMed19345228
UniProtQ08AH3|ACS2A_HUMAN Acyl-coenzyme A synthetase ACSM2A, mitochondrial (Gene Name=ACSM2A)

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