Structure of PDB 3e9r Chain B Binding Site BS01

Receptor Information
>3e9r Chain B (length=273) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYT
KIPNFPQTSSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKL
LGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAF
GTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAE
CTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVEEEVLA
TGAQRAELMQSWFEKIIEKLPKD
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 chain3e9r Chain B Residue 288 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e9r Adenosine binding to low-molecular-weight purine nucleoside phosphorylase: the structural basis for recognition based on its complex with the enzyme from Schistosoma mansoni.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A118 A119 G120 Y202 E203 G220 M221 N245
Binding residue
(residue number reindexed from 1)		A111 A112 G113 Y195 E196 G213 M214 N238
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S35 H88 Y90 E91 A118 M221 S222 N245 S247
Catalytic site (residue number reindexed from 1) S32 H81 Y83 E84 A111 M214 S215 N238 S240
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e9r, PDBe:3e9r, PDBj:3e9r
PDBsum3e9r
PubMed20057051
UniProtQ9BMI9

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