Structure of PDB 2jb8 Chain A Binding Site BS02

Receptor Information
>2jb8 Chain A (length=273) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLSMCYSMGTADNLFPSGDFER
IWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQR
MAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAI
ATLVTGGQVKAPRHHVAAPGSSRTSSVFFLRPNADFTFSVPLARECGFDV
SLDGETATFQDWIGGNYVNIRRT
Ligand information
Ligand IDHKV
InChIInChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
InChIKeyYHUFRVYVNKGICT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)O)C(=O)C=O
ACDLabs 10.04O=CC(=O)CCC(=O)O
CACTVS 3.341OC(=O)CCC(=O)C=O
FormulaC5 H6 O4
Name4,5-DIOXOPENTANOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2jb8 Chain A Residue 1310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2jb8 Study of the Oxidative Half-Reaction Catalysed by a Non-Heme Ferrous Catalytic Centre by Means of Structural and Computational Methodologies
Resolution1.53 Å
Binding residue
(original residue number in PDB)		H183 H243 R258
Binding residue
(residue number reindexed from 1)		H154 H214 R223
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jb8, PDBe:2jb8, PDBj:2jb8
PDBsum2jb8
PubMed
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

[Back to BioLiP]