Structure of PDB 8ts4 Chain B Binding Site BS01

Receptor Information
>8ts4 Chain B (length=180) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLK
GSFVFTADMVRILGDFGVPTRVEFLRALCDIRGKHVLVLEDILDTALTLR
EVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLD
YDQSYREVRDVVILKPSVYETWGKELERRK
Ligand information
Ligand IDKFF
InChIInChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10-/m0/s1
InChIKeyAPDUDHYPFAMPGN-UWVGGRQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)N
ACDLabs 12.01O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O
FormulaC15 H24 N6 O9 P2
Name(3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain8ts4 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ts4 Development of Prolinol Containing Inhibitors of Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase: Rational Structure-Based Drug Design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L53 G55 D114 I115 D117 T118 A119 T121 K145 F166 V167 L172 D173 R179
Binding residue
(residue number reindexed from 1)		L49 G51 D91 I92 D94 T95 A96 T98 K122 F143 V144 L149 D150 R156
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.8: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0046100 hypoxanthine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0020015 glycosome
GO:0031981 nuclear lumen
GO:0097014 ciliary plasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ts4, PDBe:8ts4, PDBj:8ts4
PDBsum8ts4
PubMed38651522
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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