Structure of PDB 4cla Chain A Binding Site BS02

Receptor Information
>4cla 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
SFNFNVANFTDYFAPIITMAKYQQEGDRLLLPLSVQVHHAVCDGFHVARF
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 chain4cla Chain A Residue 221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4cla Alternative binding modes for chloramphenicol and 1-substituted chloramphenicol analogues revealed by site-directed mutagenesis and X-ray crystallography of chloramphenicol acetyltransferase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F135 N146 F160 V162 Y168
Binding residue
(residue number reindexed from 1)		F129 N140 F154 V156 Y162
Annotation score5
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:4cla, PDBe:4cla, PDBj:4cla
PDBsum4cla
PubMed2015231
UniProtP00484|CAT3_ECOLX Chloramphenicol acetyltransferase 3 (Gene Name=cat3)

[Back to BioLiP]