Structure of PDB 1hjf Chain A Binding Site BS01

Receptor Information

>1hjf Chain A (length=273) Species: 1901 (Streptomyces clavuligerus)

MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDI
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLETGSYSDYSMCYSMGTADNL
FPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLL
RFRYFLRMAPHYDLSMVTLIQQTFVSLQAEVGGAFTDLPYRPDAVLVFCG
AIATLVTGGQVKAPRHHVAASQTSSVFFLRPNADFTFSVPLARECGFDVS
LDGETATFQDWIGGNYVNIRRTS

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 1hjf Chain A Residue 1310

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hjf Alteration of the 2-Oxoacid Cosubstrate Selectivity in Deacetoxycephalosporin C Synthase: The Role of Arginine-258
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H183 D185 H243 T308 S309
• Binding residue (residue number reindexed from 1): H161 D163 H216 T272 S273
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R74
• Catalytic site (residue number reindexed from 1): R74
• Enzyme Commision number: 1.14.20.1: deacetoxycephalosporin-C synthase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016491 oxidoreductase activity
• GO:0016706 2-oxoglutarate-dependent dioxygenase activity
• GO:0031418 L-ascorbic acid binding
• GO:0050599 deacetoxycephalosporin-C synthase activity

Biological Process

• GO:0009058 biosynthetic process
• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:1hjf, PDBe:1hjf, PDBj:1hjf
• PDBsum: 1hjf
• PubMed: 11279000
• UniProt: P18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)