Structure of PDB 6bup Chain B Binding Site BS04

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 IDPDO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CO)CO
ACDLabs 11.02
CACTVS 3.352		OCCCO
FormulaC3 H8 O2
Name1,3-PROPANDIOL
ChEMBLCHEMBL379652
DrugBankDB02774
ZINCZINC000001529437
PDB chain6bup Chain B Residue 405 [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)		W221 E301
Binding residue
(residue number reindexed from 1)		W222 E297
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

View graph for
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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