Structure of PDB 1dry Chain A Binding Site BS01

Receptor Information
>1dry Chain A (length=316) 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
DVAFRGIAQVKPLYGDADDPFLGYDRELLAPEDPADKEAVAALSKALDEV
TEAVYLEPGDLLIVDNFRTTHARTPFSPRWDGKDRWLHRVYIRTDRNGQL
SGGERAGDVVAFTPRG
Ligand information
Ligand IDAAG
InChIInChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
InChIKeySNEIUMQYRCDYCH-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCNC(=N)N)C(=O)O
ACDLabs 10.04O=C(NC(C(=O)O)CCCNC(=[N@H])N)C
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
CACTVS 3.341CC(=O)N[CH](CCCNC(N)=N)C(O)=O
CACTVS 3.341CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
FormulaC8 H16 N4 O3
NameN-ALPHA-L-ACETYL-ARGININE
ChEMBL
DrugBankDB01985
ZINCZINC000001847640
PDB chain1dry Chain A Residue 331 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dry Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L132 S133 S134 H144 E146 D202 D233 E235 R297
Binding residue
(residue number reindexed from 1)		L131 S132 S133 H143 E145 D201 D225 E227 R289
Annotation score2
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:1dry, PDBe:1dry, PDBj:1dry
PDBsum1dry
PubMed10655615
UniProtQ05581|CAS1_STRCL Clavaminate synthase 1 (Gene Name=cs1)

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