Structure of PDB 1y7u Chain A Binding Site BS02

Receptor Information
>1y7u Chain A (length=164) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKTANESRVFKTSRVFPTDLNDHNTLFGGKILSEMDMVASISASRHSRK
ECVTASMDWVDFLHPVRSSDCVSYESFVIWTGRTSMEVFVKVVSEYLISG
EKRIAATSFVTFVALSKENNPVPVPRVIPDTEEEKESHRIAVLRAEQRHI
RKAESKKVATLLTF
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 chain1y7u Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y7u Crystal Structure of Acyl-CoA hydrolase from Bacillus cereus
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V60 S63 G89 R90 T91 S92 T118 V120 R155 K159
Binding residue
(residue number reindexed from 1)		V53 S56 G82 R83 T84 S85 T111 V113 R148 K152
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.20: acyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity
GO:0046872 metal ion binding
GO:0047617 fatty acyl-CoA hydrolase activity
GO:0052816 long-chain fatty acyl-CoA hydrolase activity
Biological Process
GO:0006637 acyl-CoA metabolic process
GO:0009062 fatty acid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1y7u, PDBe:1y7u, PDBj:1y7u
PDBsum1y7u
PubMed
UniProtQ81EE4

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