Structure of PDB 2jkn Chain A Binding Site BS01

Receptor Information

>2jkn Chain A (length=139) Species: 562 (Escherichia coli)

GSFTPSGTTGTTKLTVTEKCQVRVGDLTVAKTRGQLTDAAPIGPVTVQAL
GCDARQVALKADTDNFEQGKFFLISDNNRDKLYVNIRPTDNSAWTTDNGV
FYKNDVGSWGGIIGIYVDGQQTNTPPGNYTLTLTGGYWA

Ligand information

• Ligand ID: CL8
• InChI: InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1
• InChIKey: LIRCDOVJWUGTMW-ZWNOBZJWSA-N
• SMILES:
  CACTVS 3.341: O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
  CACTVS 3.341: O[CH]([CH](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
  ACDLabs 10.04: ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)COC(=O)CCC(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
• Formula: C15 H16 Cl2 N2 O8
• Name: CHLORAMPHENICOL SUCCINATE
• ChEMBL: CHEMBL1201281
• DrugBank: DB07565
• ZINC: ZINC000001532336
• PDB chain: 2jkn Chain A Residue 1141

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jkn A structural study of the interaction between the Dr haemagglutinin DraE and derivatives of chloramphenicol.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): P40 I41 G42 P43 G113 I114 Y115
• Binding residue (residue number reindexed from 1): P41 I42 G43 P44 G114 I115 Y116
• Annotation score: 1

External links

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