Structure of PDB 1drt Chain A Binding Site BS01

Receptor Information
>1drt Chain A (length=315) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVDCTAYGPELRALAARLPRTPRADLYAFLDAAHTAAASLPGALATALD
TFNAEGSEDGHLLLRGLPVEADADLPTTPSSTPAPEDRSLLTMEAMLGLV
GRRLGLHTGYRELRSGTVYHDVYPSPGAHHLSSETSETLLEFHTEMAYHR
LQPNYVMLACSRADHERTAATLVASVRKALPLLDERTRARLLDRRMPCCV
DVAFRIAQVKPLYGDADDPFLGYDRELLAPEDPADKEAVAALSKALDEVT
EAVYLEPGDLLIVDNFRTTHARTPFSPRWDGKDRWLHRVYIRTDRNGQLS
GGERAGDVVAFTPRG
Ligand information
Ligand IDPCV
InChIInChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1
InChIKeyNMCINKPVAOXDJH-VDTYLAMSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N(C(C(=O)O)C(O)CCN)CC1
CACTVS 3.341NCC[CH](O)[CH](N1CCC1=O)C(O)=O
CACTVS 3.341NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1CN(C1=O)C(C(CCN)O)C(=O)O
OpenEye OEToolkits 1.5.0C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O
FormulaC8 H14 N2 O4
Name5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID;
PROCLAVAMINIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1drt Chain A Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1drt Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L114 L132 S134 H144 E146 M147 D202 R297 Y299
Binding residue
(residue number reindexed from 1)		L113 L131 S133 H143 E145 M146 D201 R288 Y290
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.21: clavaminate synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0033758 clavaminate synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0033050 clavulanic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1drt, PDBe:1drt, PDBj:1drt
PDBsum1drt
PubMed10655615
UniProtQ05581|CAS1_STRCL Clavaminate synthase 1 (Gene Name=cs1)

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