Structure of PDB 8swr Chain B Binding Site BS01

Receptor Information
>8swr Chain B (length=274) Species: 284590 (Kluyveromyces lactis NRRL Y-1140) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGEGLSGISTKIADE
PKPLILSYSTIPGFKGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPI
RALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGDAYDLE
LRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGM
STVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHE
EVLENSAKASKDVQELIFSVVAEI
Ligand information
Ligand IDIM5
InChIInChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1
InChIKeyGSPTUGDLYPMLCQ-SFYZADRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3CC(C(C3)O)CO
CACTVS 3.370NC1=Nc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c2C(=O)N1
CACTVS 3.370NC1=Nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2C(=O)N1
ACDLabs 12.01O=C2NC(=Nc1c(cnc12)CN3CC(C(O)C3)CO)N
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3C[C@@H]([C@H](C3)O)CO
FormulaC12 H17 N5 O3
Name2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
DADMe-ImmG
ChEMBLCHEMBL475750
DrugBank
ZINCZINC000004846228
PDB chain8swr Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8swr Phosphate Binding in PNP Alters Transition-State Analogue Affinity and Subunit Cooperativity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A129 A130 G131 F213 E214 V230 M232 N256 H281 V284
Binding residue
(residue number reindexed from 1)		A117 A118 G119 F181 E182 V198 M200 N224 H249 V252
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:8swr, PDBe:8swr, PDBj:8swr
PDBsum8swr
PubMed37812583
UniProtQ6CSZ6

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