Structure of PDB 2qpl Chain A Binding Site BS01

Receptor Information
>2qpl Chain A (length=266) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSE
IPNFPEGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLL
GVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFG
VRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAEC
RLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYEAGKQAA
QKLEQFVSLLMASIPV
Ligand information
Ligand IDBTY
InChIInChI=1S/C6H7N5O/c1-3-2-4-8-6(12)9-5(7)11(4)10-3/h2H,1H3,(H3,7,8,9,12)
InChIKeyAIOHMASJJVGZOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2n(n1)C(=NC(=O)N2)N
ACDLabs 10.04O=C1N=C(n2nc(cc2N1)C)N
CACTVS 3.341Cc1cc2NC(=O)N=C(N)n2n1
FormulaC6 H7 N5 O
Name4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain2qpl Chain A Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qpl Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A117 G118 F200 E201 V217 M219 T242 N243
Binding residue
(residue number reindexed from 1)		A111 G112 F194 E195 V211 M213 T236 N237
Annotation score1
Binding affinityMOAD: ic50=18.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) S33 H64 H86 Y88 E89 A116 M219 S220 N243 V245
Catalytic site (residue number reindexed from 1) S31 H58 H80 Y82 E83 A110 M213 S214 N237 V239
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:0016763 pentosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006166 purine ribonucleoside salvage
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:2qpl, PDBe:2qpl, PDBj:2qpl
PDBsum2qpl
PubMed17927987
UniProtP55859|PNPH_BOVIN Purine nucleoside phosphorylase (Gene Name=PNP)

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