Structure of PDB 1uog Chain A Binding Site BS01
Receptor Information
>1uog Chain A (length=256) Species:
1901
(Streptomyces clavuligerus) [
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DTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLV
IDFFEHGSEAEKRAVTSPVPTMRRGFTGLSMCYSMGTADNLFPSGDFERI
WTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFAPHY
DLSMVTLIQQTLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPR
HHVATSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVN
IRRTSK
Ligand information
Ligand ID
P1C
InChI
InChI=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
InChIKey
NNQIJOYQWYKBOW-JWKOBGCHSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
OpenEye OEToolkits 1.5.0
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O
ACDLabs 10.04
O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O
CACTVS 3.341
CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O
CACTVS 3.341
CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Formula
C14 H19 N3 O6 S
Name
DEACETOXYCEPHALOSPORIN-C
ChEMBL
DrugBank
DB03938
ZINC
PDB chain
1uog Chain A Residue 1311 [
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Receptor-Ligand Complex Structure
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PDB
1uog
The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Resolution
1.7 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 score
4
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
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Biological Process
External links
PDB
RCSB:1uog
,
PDBe:1uog
,
PDBj:1uog
PDBsum
1uog
PubMed
14718929
UniProt
P18548
|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)
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