Structure of PDB 6vfy Chain E Binding Site BS01

Receptor Information
>6vfy Chain E (length=303) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQICRIMRPDDANVAGNVHGGTILKMIEEAGAIISTRHCNSQNGERCVAA
LARVERTDFLSPMCIGEVAHVSAEITYTSKHSVEVQVHVMSENILTGTKK
LTNKATLWYVPLSLKNVDKVLEVPPIVYLRQEQEEEGRKRYEAQKLERMP
VLNPEPNTVSYSQSSLIHLVGPSDCTLHGFVHGGVTMKLMDEVAGIVAAR
HCKTNIVTASVDAINFHDKIRKGCVITISGRMTFTSNKSMEIEVLVDADP
VVDNSQKRYRAASAFFTYVSLNQEGKPMPVPQLVPETEDEKKRFEEGKGR
YLQ
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 chain6vfy Chain E 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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PDB6vfy Crystal structure of mouse acyl-CoA thioesterase 7 with CoA
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A109 R110 S136 K137 H138 Y198 Q201 R205 F284 H285 D286
Binding residue
(residue number reindexed from 1)		A52 R53 S79 K80 H81 Y141 Q144 R148 F216 H217 D218
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:6vfy, PDBe:6vfy, PDBj:6vfy
PDBsum6vfy
PubMed
UniProtQ91V12|BACH_MOUSE Cytosolic acyl coenzyme A thioester hydrolase (Gene Name=Acot7)

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