Structure of PDB 6cwj Chain B Binding Site BS01

Receptor Information

>6cwj Chain B (length=363) Species: 264732 (Moorella thermoacetica ATCC 39073)

HMQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVND
FTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVR
KDVAAPAAPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQI
DDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALG
VALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTN
SASDLVIGHSVMKDAIDADAVRAALKDAGIRSDDEMDRIVNVLAKAEAAS
SGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQG
PDGGGPIAVIARV

Ligand information

• Ligand ID: 6JN
• InChI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
• InChIKey: OXTNCQMOKLOUAM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(C(=O)O)C(CC(O)=O)=O
  CACTVS 3.385: OC(=O)CC(=O)CC(O)=O
  OpenEye OEToolkits 2.0.4: C(C(=O)CC(=O)O)C(=O)O
• Formula: C5 H6 O5
• Name: 3-oxopentanedioic acid
• ZINC: ZINC000000388410
• PDB chain: 6cwj Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cwj Crystal structures of Moorella thermoacetica cyanuric acid hydrolase reveal conformational flexibility and asymmetry important for catalysis.
• Resolution: 2.253 Å
• Binding residue (original residue number in PDB): G45 R52 S83 G84 R193 S231 A232 R323 S342 G343
• Binding residue (residue number reindexed from 1): G46 R53 S84 G85 R194 S232 A233 R324 S343 G344
• Annotation score: 1

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

External links

• PDB: RCSB:6cwj, PDBe:6cwj, PDBj:6cwj
• PDBsum: 6cwj
• PubMed: 31181074
• UniProt: Q2RGM7|CAH_MOOTA Cyanuric acid amidohydrolase (Gene Name=Moth_2120)