Structure of PDB 2vfc Chain B Binding Site BS01

Receptor Information
>2vfc Chain B (length=271) Species: 1781 (Mycobacterium marinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLTGYLDRINYGATDPTLDVLRDLVSAHTGAIAFENLDPLMGVPVDDLSA
EALADKLVDRRRGGYCYEHNGLIGYVLAELGYRVRRLAGRVVWLAPPDAP
TPAQTHTVLAVTFPGCQGPYLVDVGFGGMTPTAPLRLETGTVQQTALEPY
RLDDRGDGLVLQAMVRDEWQALYEFSTLTRPQVDLRVGSWFVSTHPTSHF
VTGLMAATVADDARWNLMGRNLAIHRRGGTEKILLEDAAAVVDTLGDRFG
INVADVGERGRLEARIDKVCF
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 chain2vfc Chain B Residue 1276 [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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PDB2vfc Divergence of Cofactor Recognition Across Evolution: Coenzyme a Binding in a Prokaryotic Arylamine N-Acetyltransferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F38 Y69 C70 F130 G131 E152 V169 F204 N220 M222 H229 K236
Binding residue
(residue number reindexed from 1)		F34 Y65 C66 F126 G127 E148 V165 F200 N216 M218 H225 K232
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E39 R65 C70 H110 D127
Catalytic site (residue number reindexed from 1) E35 R61 C66 H106 D123
Enzyme Commision number 2.3.1.5: arylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016407 acetyltransferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:2vfc, PDBe:2vfc, PDBj:2vfc
PDBsum2vfc
PubMed18005984
UniProtB2HIZ6

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