Structure of PDB 2v1o Chain F Binding Site BS02

Receptor Information
>2v1o Chain F (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 F 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)		A61 L62 A63 R64 S90 K91 H92 V121 Y152 Q155 K156 R159
Binding residue
(residue number reindexed from 1)		A48 L49 A50 R51 S77 K78 H79 V108 Y139 Q142 K143 R146
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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