Structure of PDB 2jb8 Chain A Binding Site BS01

Receptor Information

>2jb8 Chain A (length=273) Species: 1901 (Streptomyces clavuligerus)

MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLSMCYSMGTADNLFPSGDFER
IWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQR
MAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAI
ATLVTGGQVKAPRHHVAAPGSSRTSSVFFLRPNADFTFSVPLARECGFDV
SLDGETATFQDWIGGNYVNIRRT

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 2jb8 Chain A Residue 1309

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jb8 Study of the Oxidative Half-Reaction Catalysed by a Non-Heme Ferrous Catalytic Centre by Means of Structural and Computational Methodologies
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): H183 D185 H243
• Binding residue (residue number reindexed from 1): H154 D156 H214
• 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:2jb8, PDBe:2jb8, PDBj:2jb8
• PDBsum: 2jb8
• UniProt: P18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)