Structure of PDB 8swq Chain D Binding Site BS01

Receptor Information
>8swq Chain D (length=294) Species: 284590 (Kluyveromyces lactis NRRL Y-1140) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADE
PKPLILSYSTIPGFKGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPI
RALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRG
ANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPT
FESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDP
PASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI
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 chain8swq Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8swq Phosphate Binding in PNP Alters Transition-State Analogue Affinity and Subunit Cooperativity.
Resolution1.979 Å
Binding residue
(original residue number in PDB)		Y100 A129 A130 G131 F213 E214 M232 N256 H281 V284
Binding residue
(residue number reindexed from 1)		Y88 A117 A118 G119 F201 E202 M220 N244 H269 V272
Annotation score1
Enzymatic activity
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
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:8swq, PDBe:8swq, PDBj:8swq
PDBsum8swq
PubMed37812583
UniProtQ6CSZ6

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