Structure of PDB 3b7k Chain B Binding Site BS01

Receptor Information
>3b7k Chain B (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVMSQAIQPAHATARGELSAGQLLKWIDTTACLAAEKHAGVSCVTASVDD
IQFEETARVGQVITIKAKVTRAFSTSMEISIKVMVQDMLTGIEKLVSVAF
STFVAKPVIHLKPVTLLTEQDHVEHNLAAERRKVRLQHEDGTSVQSIELV
LPPHANHHGNTFGGQIMAWMETVATISASRLCWAHPFLKSVDMFKFRGPS
TVGDRLVFTAIVNNCVEVGVRVEAFDCQEWAEGRGRHINSAFLIYNA
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 chain3b7k Chain B Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3b7k Human Acyl-coenzyme A thioesterase 12.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V52 T53 S55 S82 T83 R144 I205 K234 F235 G237 S239
Binding residue
(residue number reindexed from 1)		V44 T45 S47 S74 T75 R132 I166 K195 F196 G198 S200
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.1: acetyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0016790 thiolester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:3b7k, PDBe:3b7k, PDBj:3b7k
PDBsum3b7k
PubMed
UniProtQ8WYK0|ACO12_HUMAN Acetyl-coenzyme A thioesterase (Gene Name=ACOT12)

[Back to BioLiP]