Structure of PDB 2p4s Chain B Binding Site BS02

Receptor Information
>2p4s Chain B (length=282) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTYDTLQEIATYLLERTELRPKVGIICGSGLGTLAEQLTDVDSFDYETIP
HFPVSTVAGHVGRLVFGYLAGVPVMCMQGRFHHYEGYPLAKCAMPVRVMH
LIGCTHLIATNAAGGANPKYRVGDIMLIKDHINLMGFAGNNPLQGPNDER
FGPRFFGMANTYDPKLNQQAKVIARQIGIENELREGVYTCLGGPNFETVA
EVKMLSMLGVDAIGMSTVHEIITARHCGMTCFAFSLITNMCTMSYEEEEE
HCHDSIVGVGKNREKTLGEFVSRIVKHIHYEA
Ligand information
Ligand IDDIH
InChIInChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
InChIKeyAFNHHLILYQEHKK-BDAKNGLRSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO
OpenEye OEToolkits 2.0.6c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[C@@H]([C@H](C3)O)CO
CACTVS 3.385OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
CACTVS 3.385OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23
FormulaC12 H17 N4 O3
Name7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain2p4s Chain B Residue 403 [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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PDB2p4s Anopheles gambiae purine nucleoside phosphorylase: catalysis, structure, and inhibition.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H171 Y173 A201 A202 G203 F285 E286 I302 M304 N328 H342
Binding residue
(residue number reindexed from 1)		H82 Y84 A112 A113 G114 F196 E197 I213 M215 N239 H253
Annotation score1
Binding affinityMOAD: Ki=0.31nM
Enzymatic activity
Catalytic site (original residue number in PDB) S118 H149 H171 Y173 E174 A201 M304 S305 N328 C330 H342
Catalytic site (residue number reindexed from 1) S29 H60 H82 Y84 E85 A112 M215 S216 N239 C241 H253
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
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:2p4s, PDBe:2p4s, PDBj:2p4s
PDBsum2p4s
PubMed17918964
UniProtA4Q998|PNPH_ANOGA Purine nucleoside phosphorylase (Gene Name=pnp)

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