Structure of PDB 3rys Chain B Binding Site BS02

Receptor Information
>3rys Chain B (length=327) Species: 290340 (Paenarthrobacter aurescens TC1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPVAELHLHIEGTLQPELIFALAERNGIELPYEDIEELREKYEFTDLQS
FLDLYYANMAVLQTEQDFTDMTRAYLERAAAGGVRHAEIMMDPQAHTSRG
VALETCVNGVANALATSEEDFGVSTLLIAAFLRDMSEDSALEVLDQLLAM
HAPIAGIGLDSAEVGNPPSKFERLYQRAAEAGLRRIAHAGEEGPASYITE
ALDVLHVERIDHGIRCMEDTDVVQRLVAEQVPLTVCPLSNVRLRAVDKLA
DHPLPEMLAIGLNVCVNSDDPAYFGGYVDDNFEQLVKVLEFSVPEQATLA
ANSIRSSFASDARKAVLLDEVTEWVKA
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain3rys Chain B Residue 345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rys The crystal structure of adenine deaminase (AAur1117) from Arthrobacter aurescens
Resolution2.601 Å
Binding residue
(original residue number in PDB)		H21 L59 Y66 S172 H199 E202 D280 D281
Binding residue
(residue number reindexed from 1)		H10 L48 Y55 S161 H188 E191 D269 D270
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H19 H21 H199 E202 H223 D280
Catalytic site (residue number reindexed from 1) H8 H10 H188 E191 H212 D269
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rys, PDBe:3rys, PDBj:3rys
PDBsum3rys
PubMed
UniProtA1R3U3

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