Structure of PDB 2vfc Chain A Binding Site BS01

Receptor Information
>2vfc Chain A (length=272) Species: 1781 (Mycobacterium marinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLTGYLDRINYRGATDPTLDVLRDLVSAHTGAIAFENLDPLMGVPVDDLS
AEALADKLVDRRRGGYCYEHNGLIGYVLAELGYRVRRLAGRVVWLAPPDA
PTPAQTHTVLAVTFPGCQGPYLVDVGFGGMTPTAPLRLETGTVQQTALEP
YRLDDRGDGLVLQAMVRDEWQALYEFSTLTRPQVDLRVGSWFVSTHPTSH
FVTGLMAATVADDARWNLMGRNLAIHRRGGTEKILLEDAAAVVDTLGDRF
GINVADVGERGRLEARIDKVCF
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 A 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)		C70 L98 F130 G131 G132 E152 V169 R170 F204 M209 N220 H229
Binding residue
(residue number reindexed from 1)		C67 L95 F127 G128 G129 E149 V166 R167 F201 M206 N217 H226
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E39 R65 C70 H110 D127
Catalytic site (residue number reindexed from 1) E36 R62 C67 H107 D124
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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