Structure of PDB 3u9f Chain J Binding Site BS01

Receptor Information
>3u9f Chain J (length=216) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKITGYTTVDISQWHRKEHFEAFQSVAQCTYNQTVQLDITAFLKTVKKN
KHKFYPAFIHILARLMNAHPEFRMAMKDGELVIWDSVHPCYTVFHEQTET
FSSLWSEYHDDFRQFLHIYSQDVACYGENLAYFPKGFIENMFFVSANPWV
SFTSFDLNVANMDNFFAPVFTMGKYYTQGDKVLMPLAIQVHHAVCDGFHV
GRMLNELQQYCDEWQG
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 chain3u9f Chain J Residue 221 [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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PDB3u9f The structural basis for substrate versatility of chloramphenicol acetyltransferase CAT(I).
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T93 S104 F144 S146 L158 F166 V170
Binding residue
(residue number reindexed from 1)		T92 S103 F143 S145 L157 F165 V169
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R18 T172 H193 D197
Catalytic site (residue number reindexed from 1) R17 T171 H192 D196
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:3u9f, PDBe:3u9f, PDBj:3u9f
PDBsum3u9f
PubMed22294317
UniProtP62577|CAT_ECOLX Chloramphenicol acetyltransferase (Gene Name=cat)

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