Structure of PDB 7cz3 Chain E Binding Site BS01

Receptor Information
>7cz3 Chain E (length=162) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKFMRESKAIKTTRVFPNDLNNHQTLFGGKLLAEIDSIASIAAARHSRK
HCVTASIDSVDFLTPIHQADSVCYEAFVCYTGKSSMEVFVKVIAENLLAG
ERRIAATCFITFVAIKDGKPSSVPQVLPETQEEHWLHKTGLERAENRKKG
RLKSKEMAEVLT
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 chain7cz3 Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cz3 Structural basis for nucleotide-independent regulation of acyl-CoA thioesterase from Bacillus cereus ATCC 14579.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T55 A56 K84 S85 S86 V114 R152
Binding residue
(residue number reindexed from 1)		T54 A55 K83 S84 S85 V113 R151
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.2.20: acyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity
GO:0047617 fatty acyl-CoA hydrolase activity
GO:0052816 long-chain fatty acyl-CoA hydrolase activity
Biological Process
GO:0006637 acyl-CoA metabolic process
GO:0009062 fatty acid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cz3, PDBe:7cz3, PDBj:7cz3
PDBsum7cz3
PubMed33383082
UniProtQ814K4

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