Structure of PDB 1uof Chain A Binding Site BS02

Receptor Information
>1uof Chain A (length=267) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLYSMCYSMGTADNLFPSGDFE
RIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFRM
APHYDLSMVTLIQQTPFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVT
GGQVKAPRHHVAAPRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETAT
FQDWIGGNYVNIRRTSK
Ligand information
Ligand IDPNN
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyJGSARLDLIJGVTE-MBNYWOFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)Cc3ccccc3)C(=O)N2[CH]1C(O)=O
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04O=C(O)C2N3C(=O)C(NC(=O)Cc1ccccc1)C3SC2(C)C
FormulaC16 H18 N2 O4 S
NamePENICILLIN G
ChEMBLCHEMBL29
DrugBankDB01053
ZINCZINC000003871701
PDB chain1uof Chain A Residue 1312 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uof The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F164 R179 H183 D185 H243 V245 R258 V262
Binding residue
(residue number reindexed from 1)		F148 R149 H153 D155 H209 V211 R215 V219
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:1uof, PDBe:1uof, PDBj:1uof
PDBsum1uof
PubMed14718929
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

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