Structure of PDB 4zv3 Chain A Binding Site BS01

Receptor Information
>4zv3 Chain A (length=299) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTMGRIMRPDDANVAGNVHGGTILKMIEEAGAIISTRHCNSQNGERCVAA
LARVERTDFLSPMCIGEVAHVSAEITYTSKHSVEVQVHVMSENILTGTKK
LTNKATLWYVPLSLKNVDKVLEVPPIVYLRQEQEEEGRKRYEAQKLERMP
EPNTVSYSQSSLIHLVGPSDCTLHGFVHGGVTMKLMDEVAGIVAARHCKT
NIVTASVDAINFHDKIRKGCVITISGRMTFTSNKSMEIEVLVDADPVVDN
SQKRYRAASAFFTYVSLNQEGKPMPVPQLVPETEDEKKRFEEGKGRYLQ
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 chain4zv3 Chain A Residue 401 [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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PDB4zv3 Crystal structure of the N- and C-terminal domains of mouse acyl-CoA thioesterase 7
Resolution3.1 Å
Binding residue
(original residue number in PDB)		L108 A109 R110 S136 K137 H138 V167 Y198 K202 R205 T254 N283 F284 K287
Binding residue
(residue number reindexed from 1)		L51 A52 R53 S79 K80 H81 V110 Y141 K145 R148 T182 N211 F212 K215
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:4zv3, PDBe:4zv3, PDBj:4zv3
PDBsum4zv3
PubMed
UniProtQ91V12|BACH_MOUSE Cytosolic acyl coenzyme A thioester hydrolase (Gene Name=Acot7)

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