Structure of PDB 4bvs Chain B Binding Site BS02

Receptor Information
>4bvs Chain B (length=364) Species: 47660 (Pseudomonas sp. ADP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMYHIDVFRIPCHSPGDTSGLEDLIETGRVAPADIVAVMGKTEGNGCVND
YTREYATAMLAACLGRHLQLPPHEVEKRVAFVMSGGTEGVLSPHHTVFAR
RPAIDAHRPAGKRLTLGIAFTRDFLPEEIGRHAQITETAGAVKRAMRDAG
IASIDDLHFVQVKCPLLTPAKIASARSRGCAPVTTDTYESMGYSRGASAL
GIALATEEVPSSMLVDESVLNDWSLSSSLASASAGIELEHNVVIAIGMSE
QATSELVIAHGVMSDAIDAASVRRTIESLGIRSDDEMDRIVNVFAKAEAS
PDGVVRGMRHTMLSDSDINSTRHARAVTGAAIASVVGHGMVYVSGGAEHQ
GPAGGGPFAVIARA
Ligand information
Ligand IDAX2
InChIInChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
InChIKeyJDSHMPZPIAZGSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(nc(nc1N)N)N
OpenEye OEToolkits 1.5.0c1(nc(nc(n1)N)N)N
CACTVS 3.341Nc1nc(N)nc(N)n1
FormulaC3 H6 N6
Name1,3,5-triazine-2,4,6-triamine;
Melamine
ChEMBLCHEMBL1231106
DrugBank
ZINCZINC000000897751
PDB chain4bvs Chain B Residue 1365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bvs Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G45 R52 S83 G84 R194 S232 A233 R324 S343 G344
Binding residue
(residue number reindexed from 1)		G46 R53 S84 G85 R195 S233 A234 R325 S344 G345
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.15: cyanuric acid amidohydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0018753 cyanuric acid amidohydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0019381 atrazine catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4bvs, PDBe:4bvs, PDBj:4bvs
PDBsum4bvs
PubMed23651355
UniProtP58329|CAH_PSESD Cyanuric acid amidohydrolase (Gene Name=atzD)

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