Structure of PDB 1hjg Chain A Binding Site BS02

Receptor Information
>1hjg Chain A (length=264) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDI
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLSMCYSMGTADNLFPSGDFER
IWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPLR
MAPHYDLSMVTLIQQTFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVT
GGQVKAPRHHVAASQTSSVFFLRPNADFTFSVPLARECGFDVSLDGETAT
FQDWIGGNYVNIRR
Ligand information
Ligand IDKIV
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyQHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)O)C(C)C
CACTVS 3.341CC(C)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(=O)C(=O)O
FormulaC5 H8 O3
Name3-METHYL-2-OXOBUTANOIC ACID;
ALPHA-KETOISOVALERIC ACID;
KETOVALINE
ChEMBLCHEMBL146554
DrugBankDB04074
ZINCZINC000001532553
PDB chain1hjg Chain A Residue 1308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hjg Alteration of the 2-Oxoacid Cosubstrate Selectivity in Deacetoxycephalosporin C Synthase: The Role of Arginine-258
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R162 H183 H243 F264
Binding residue
(residue number reindexed from 1)		R145 H154 H209 F221
Annotation score1
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:1hjg, PDBe:1hjg, PDBj:1hjg
PDBsum1hjg
PubMed11279000
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

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