Structure of PDB 6pub Chain A Binding Site BS01

Receptor Information
>6pub Chain A (length=210) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMNFFTSPFSGIPLDQQVTNPNIIVGKHSYYSGYYHGHSFDDCVRYLH
PERDDVDKLVIGSFCSIGSGAVFMMAGNQGHRSDWISTFPFFYQDNDNFA
DARDGFTRSGDTIIGHDVWIGTEAMIMPGVKIGHGAIIASRSVVTKDVAP
YEVVGSNPAKHIKFRFSDVEIAMLLEMAWWNWPESWLKESMQSLCSSDIE
GLYLNWQSKA
Ligand information
Ligand IDCVI
InChIInChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
InChIKeyLGLFFNDHMLKUMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
ACDLabs 10.04C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
FormulaC25 H30 N3
NameCRYSTAL VIOLET
ChEMBLCHEMBL459265
DrugBankDB00406
ZINCZINC000013763987
PDB chain6pub Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pub Crystal Structure of the Type B Chloramphenicol Acetyltransferase from Vibrio cholerae in the Complex with Crystal Violet
Resolution2.43 Å
Binding residue
(original residue number in PDB)		M1 F4 S6 P7 F8 Y33 Y34
Binding residue
(residue number reindexed from 1)		M4 F7 S9 P10 F11 Y36 Y37
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.28: chloramphenicol O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:6pub, PDBe:6pub, PDBj:6pub
PDBsum6pub
PubMed
UniProtQ9KMN1

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