Structure of PDB 2v1o Chain B Binding Site BS02

Receptor Information
>2v1o Chain B (length=148) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMRIMRPDDANVAGNVHGGTILKMIEEAGAIISTRHCNSQNGERCVAALA
RVERTDFLSPMCIGEVAHVSAEITYTSKHSVEVQVHVMSENILTGTKKLT
NKATLWYVPLSLKNVDKVLEVPPIVYLRQEQEEEGRKRYEAQKLERME
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 chain2v1o Chain C Residue 1162 [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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PDB2v1o Structural Basis for Recruitment of Tandem Hotdog Domains in Acyl-Coa Thioesterase 7 and its Role in Inflammation.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		V29 I34 D69 F70 L71 S72 P73
Binding residue
(residue number reindexed from 1)		V16 I21 D56 F57 L58 S59 P60
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.2: palmitoyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0016790 thiolester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:2v1o, PDBe:2v1o, PDBj:2v1o
PDBsum2v1o
PubMed17563367
UniProtQ91V12|BACH_MOUSE Cytosolic acyl coenzyme A thioester hydrolase (Gene Name=Acot7)

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