Structure of PDB 1uog Chain A Binding Site BS01

Receptor Information
>1uog Chain A (length=256) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLV
IDFFEHGSEAEKRAVTSPVPTMRRGFTGLSMCYSMGTADNLFPSGDFERI
WTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFAPHY
DLSMVTLIQQTLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPR
HHVATSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVN
IRRTSK
Ligand information
Ligand IDP1C
InChIInChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
InChIKeyNNQIJOYQWYKBOW-JWKOBGCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
OpenEye OEToolkits 1.5.0CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O
CACTVS 3.341CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O
CACTVS 3.341CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
FormulaC14 H19 N3 O6 S
NameDEACETOXYCEPHALOSPORIN-C
ChEMBL
DrugBankDB03938
ZINC
PDB chain1uog Chain A Residue 1311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uog The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R160 H183 D185 I192 L204 F225 F264 N304 I305
Binding residue
(residue number reindexed from 1)		R142 H149 D151 I158 L162 F183 F210 N250 I251
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R74
Catalytic site (residue number reindexed from 1) R73
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:1uog, PDBe:1uog, PDBj:1uog
PDBsum1uog
PubMed14718929
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

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