Structure of PDB 3pao Chain A Binding Site BS02

Receptor Information
>3pao Chain A (length=313) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEWLNALPKAELHLHLEGTLEPELLFALAERNRIALPWNDVETLRKAYAF
NNLQEFLDLYYAGADVLRTEQDFYDLTWAYLQKCKAQNVVHVEPFFDPQT
HTDRGIPFEVVLAGIRAALRDGEKLLGIRHGLILSFLRHLSEEQAQKTLD
QALPFRDAFIAVGLDSSEVGHPPSKFQRVFDRARSEGFLTVAHAGEEGPP
EYIWEALDLLKVERIDHGVRAFEDERLMRRLIDEQIPLTVCPLSNTKLCV
FDDMSQHTILDMLERGVKVTVNSDDPAYFGGYVTENFHALQQSLGMTEEQ
ARRLAQNSLDARL
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 chain3pao Chain A Residue 328 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pao The crystal structure of adenosine deaminase with adenine bound from Pseudomonas aeruginosa
Resolution2.493 Å
Binding residue
(original residue number in PDB)		H18 L56 L60 Y63 S169 H196 E199 D277 D278
Binding residue
(residue number reindexed from 1)		H15 L53 L57 Y60 S166 H193 E196 D274 D275
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H16 H18 H196 E199 H220 D277
Catalytic site (residue number reindexed from 1) H13 H15 H193 E196 H217 D274
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3pao, PDBe:3pao, PDBj:3pao
PDBsum3pao
PubMed
UniProtQ9I6Y4|ADE_PSEAE Adenine deaminase (Gene Name=PA0148)

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