Structure of PDB 8sws Chain A Binding Site BS01

Receptor Information
>8sws Chain A (length=302) 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
PKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLRSYEGHS
LAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGL
CGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGT
YSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLI
TNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVA
EI
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 chain8sws Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sws Phosphate Binding in PNP Alters Transition-State Analogue Affinity and Subunit Cooperativity.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		A129 A130 G131 F213 E214 V230 M232 T255 N256 H281 V284
Binding residue
(residue number reindexed from 1)		A125 A126 G127 F209 E210 V226 M228 T251 N252 H277 V280
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
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:8sws, PDBe:8sws, PDBj:8sws
PDBsum8sws
PubMed37812583
UniProtQ6CSZ6

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