Structure of PDB 3rys Chain A Binding Site BS01

Receptor Information

>3rys Chain A (length=335) Species: 290340 (Paenarthrobacter aurescens TC1)

TTSTAPPVAELHLHIEGTLQPELIFALAERNGIELPYEDIEELREKYEFT
DLQSFLDLYYANMAVLQTEQDFTDMTRAYLERAAAGGVRHAEIMMDPQAH
TSRGVALETCVNGVANALATSEEDFGVSTLLIAAFLRDMSEDSALEVLDQ
LLAMHAPIAGIGLDSAEVGNPPSKFERLYQRAAEAGLRRIAHAGEEGPAS
YITEALDVLHVERIDHGIRCMEDTDVVQRLVAEQVPLTVCPLSNVRLRAV
DKLADHPLPEMLAIGLNVCVNSDDPAYFGGYVDDNFEQLVKVLEFSVPEQ
ATLAANSIRSSFASDARKAVLLDEVTEWVKASVTP

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3rys Chain A Residue 344

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rys The crystal structure of adenine deaminase (AAur1117) from Arthrobacter aurescens
• Resolution: 2.601 Å
• Binding residue (original residue number in PDB): H19 H21 H199 D280
• Binding residue (residue number reindexed from 1): H12 H14 H192 D273
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H19 H21 H199 E202 H223 D280
• Catalytic site (residue number reindexed from 1): H12 H14 H192 E195 H216 D273
• Enzyme Commision number: 3.5.4.2: adenine deaminase.

Gene Ontology

Molecular Function

• GO:0000034 adenine deaminase activity
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0019239 deaminase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006146 adenine catabolic process
• GO:0009117 nucleotide metabolic process
• GO:0043103 hypoxanthine salvage

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3rys, PDBe:3rys, PDBj:3rys
• PDBsum: 3rys
• UniProt: A1R3U3