Structure of PDB 2jkj Chain E Binding Site BS01

Receptor Information

>2jkj Chain E (length=136) Species: 562 (Escherichia coli)

GSFTPSGTTGTTKLTVTEKCQVRVGDLTVAKTRGQLTDAAPIGPVTVQAL
GCDARQVALKADTDNFEFFLISDNNRDKLYVNIRPTDNSAWTTDNGVFYK
NDVGSWGGIIGIYVDGQQTNTPPGNYTLTLTGGYWA

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: 2jkj Chain E Residue 1141

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): P40 G42 P43 G113 I114
• Binding residue (residue number reindexed from 1): P41 G43 P44 G111 I112
• Annotation score: 3

External links

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