Structure of PDB 6bup Chain B Binding Site BS01

Receptor Information
>6bup Chain B (length=363) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVND
FTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVR
KDVAAPAAPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQI
DDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALG
VALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTN
SASDLVIGHSVMKDAIDADAVRAALKDAGIRSDDEMDRIVNVLAKAEAAS
SGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQG
PDGGGPIAVIARV
Ligand information
Ligand IDWDL
InChIInChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
InChIKeyZFSLODLOARCGLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1(nc(nc(n1)O)O)O
ACDLabs 12.01
CACTVS 3.385		Oc1nc(O)nc(O)n1
FormulaC3 H3 N3 O3
Name1,3,5-triazine-2,4,6-triol;
Cyanuric Acid
ChEMBLCHEMBL243087
DrugBank
ZINCZINC000018044615
PDB chain6bup Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bup Crystal structures of Moorella thermoacetica cyanuric acid hydrolase reveal conformational flexibility and asymmetry important for catalysis.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		G45 R52 G84 R193 S231 A232 R328 S347 G348
Binding residue
(residue number reindexed from 1)		G46 R53 G85 R194 S232 A233 R324 S343 G344
Annotation score5
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:6bup, PDBe:6bup, PDBj:6bup
PDBsum6bup
PubMed31181074
UniProtQ2RGM7|CAH_MOOTA Cyanuric acid amidohydrolase (Gene Name=Moth_2120)

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