Structure of PDB 6bup Chain A Binding Site BS01

Receptor Information
>6bup Chain A (length=361) 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
KDVAAPPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDD
PRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVA
LALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSA
SDLVIGHSVMKDAIDADAVRAALKDAGIRSDDEMDRIVNVLAKAEAASSG
TVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPD
GGGPIAVIARV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6bup Chain A 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)		E301 A350 Q353 G354 P355 G358
Binding residue
(residue number reindexed from 1)		E295 A344 Q347 G348 P349 G352
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
View graph for
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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