Structure of PDB 1unb Chain A Binding Site BS03

Receptor Information
>1unb Chain A (length=288) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL
VIDFFEHGSEAEKRAVTSPVPTMRRGFTGLTGSYSDYSMCYSMGTADNLF
PSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLR
FRYFPQLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDA
VLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADF
TFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTS
Ligand information
Ligand IDPN1
InChIInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1
InChIKeyAVKUERGKIZMTKX-BBGACYKPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](c3ccccc3)N)C(=O)O)C
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O
FormulaC16 H19 N3 O4 S
Name(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000004062610
PDB chain1unb 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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PDB1unb The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T72 M73 L158 R160 R162 M180 H183 D185 I192 H243 V262 F264 N304
Binding residue
(residue number reindexed from 1)		T72 M73 L148 R150 R152 M159 H162 D164 I171 H222 V241 F243 N283
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:1unb, PDBe:1unb, PDBj:1unb
PDBsum1unb
PubMed14718929
UniProtP18548|CEFE_STRCL Deacetoxycephalosporin C synthase (Gene Name=cefE)

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