Structure of PDB 4oae Chain A Binding Site BS01

Receptor Information

>4oae Chain A (length=160) Species: 208964 (Pseudomonas aeruginosa PAO1)

HMQLSHRPAETGDLETVAGFPQDRDELFYAYPKAIWPFSVAQLAAAIAER
RGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGV
MENLAREQYKARLMKISAFNANAAGLLLATQLGYQPRAIAERHDPDGRRV
ALIQMDKPLE

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: 4oae Chain A Residue 207

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4oae Crystal structure of a GNAT superfamily acetyltransferase PA4794 C29A/C117A/Y128A mutant in complex with chloramphenicol
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): F19 P20 E25 Y28 M81 M82 V83 N121 G124
• Binding residue (residue number reindexed from 1): F20 P21 E26 Y29 M82 M83 V84 N122 G125
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4oae, PDBe:4oae, PDBj:4oae
• PDBsum: 4oae
• UniProt: Q9HV14