Structure of PDB 3u9f Chain S Binding Site BS01

Receptor Information

>3u9f Chain S (length=214) Species: 562 (Escherichia coli)

KITGYTTVDISQWHRKEHFEAFQSVAQCTYNQTVQLDITAFLKTVKKNKH
KFYPAFIHILARLMNAHPEFRMAMKDGELVIWDSVHPCYTVFHEQTETFS
SLWSEYHDDFRQFLHIYSQDVACYGENLAYFPKGFIENMFFVSANPWVSF
TSFDLNVANMDNFFAPVFTMGKYYTQGDKVLMPLAIQVHHAVCDGFHVGR
MLNELQQYCDEWQG

Ligand information

• Ligand ID: CLM
• InChI: InChI=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
• InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
  CACTVS 3.341: OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(cc1)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
  CACTVS 3.341: OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
  ACDLabs 10.04: ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)CO
• Formula: C11 H12 Cl2 N2 O5
• Name: CHLORAMPHENICOL
• ChEMBL: CHEMBL130
• DrugBank: DB00446
• ZINC: ZINC000000113382
• PDB chain: 3u9f Chain R Residue 221

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3u9f The structural basis for substrate versatility of chloramphenicol acetyltransferase CAT(I).
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): C31 H193
• Binding residue (residue number reindexed from 1): C28 H190
• Annotation score: 5

Enzymatic activity

• 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

External links

• PDB: RCSB:3u9f, PDBe:3u9f, PDBj:3u9f
• PDBsum: 3u9f
• PubMed: 22294317
• UniProt: P62577|CAT_ECOLX Chloramphenicol acetyltransferase (Gene Name=cat)