Structure of PDB 2jkj Chain F Binding Site BS01

Receptor Information

>2jkj Chain F (length=140) Species: 562 (Escherichia coli)

GSFTPSGTTGTTKLTVTEKCQVRVGDLTVAKTRGQLTDAAPIGPVTVQAL
GCDARQVALKADTDNFEQGKFFLISDNNRDKLYVNIRPTDNSAWTTDNGV
FYKNDVGSWGGIIGIYVDGQQTNTPPGNYTLTLTGGYWAK

Ligand information

• Ligand ID: TH8
• InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
• InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
• SMILES:
  CACTVS 3.341: C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
  ACDLabs 10.04: ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO
  CACTVS 3.341: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
  OpenEye OEToolkits 1.5.0: CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O
  OpenEye OEToolkits 1.5.0: CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O
• Formula: C12 H15 Cl2 N O5 S
• Name: THIAMPHENICOL
• ChEMBL: CHEMBL1236282
• DrugBank: DB08621
• ZINC: ZINC000000538440
• PDB chain: 2jkj Chain D Residue 1143

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jkj A Structural Study of the Interaction between the Dr Haemagglutinin Drae and Derivatives of Chloramphenicol
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): A53 Q55 D104 V105
• Binding residue (residue number reindexed from 1): A54 Q56 D105 V106
• Annotation score: 1

External links

• PDB: RCSB:2jkj, PDBe:2jkj, PDBj:2jkj
• PDBsum: 2jkj
• PubMed: 19465765
• UniProt: P24093|DRAA_ECOLX Dr hemagglutinin structural subunit (Gene Name=draA)