Structure of PDB 1uob Chain A Binding Site BS02

Receptor Information
>1uob Chain A (length=282) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGYSMCYSMGTADNLFPSGDFER
IWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQV
LRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCG
AIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPL
ARECGFDVSLDGETATFQDWIGGNYVNIRRTS
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 chain1uob Chain A Residue 1311 [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]
PDB1uob The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M73 L158 R160 R162 M180 H183 I192 H243 V262 F264
Binding residue
(residue number reindexed from 1)		M73 L141 R143 R145 M153 H156 I165 H216 V235 F237
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:1uob, PDBe:1uob, PDBj:1uob
PDBsum1uob
PubMed14718929
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

[Back to BioLiP]