Structure of PDB 3cla Chain A Binding Site BS02

Receptor Information
>3cla Chain A (length=213) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYTKFDVKNWVRREHFEFYRHRLPCGFSLTSKIDITTLKKSLDDSAYKF
YPVMIYLIAQAVNQFDELRMAIKDDELIVWDSVDPQFTVFHQETETFSAL
SCPYSSDIDQFMVNYLSVMERYKSDTKLFPQGVTPENHLNISALPWVNFD
SFNLNVANFTDYFAPIITMAKYQQEGDRLLLPLSVQVHHAVCDGFHVARF
INRLQELCNSKLK
Ligand information
Ligand IDCLM
InChIInChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKeyWIIZWVCIJKGZOK-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
CACTVS 3.341OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
FormulaC11 H12 Cl2 N2 O5
NameCHLORAMPHENICOL
ChEMBLCHEMBL130
DrugBankDB00446
ZINCZINC000000113382
PDB chain3cla Chain A Residue 221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cla Refined crystal structure of type III chloramphenicol acetyltransferase at 1.75 A resolution.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F135 N146 L160 I172
Binding residue
(residue number reindexed from 1)		F129 N140 L154 I166
Annotation score5
Binding affinityMOAD: Kd=13uM
Enzymatic activity
Catalytic site (original residue number in PDB) R18 T174 H195 D199
Catalytic site (residue number reindexed from 1) R13 T168 H189 D193
Enzyme Commision number 2.3.1.28: chloramphenicol O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008811 chloramphenicol O-acetyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cla, PDBe:3cla, PDBj:3cla
PDBsum3cla
PubMed2187098
UniProtP00484|CAT3_ECOLX Chloramphenicol acetyltransferase 3 (Gene Name=cat3)

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