Structure of PDB 5jsq Chain A Binding Site BS01

Receptor Information
>5jsq Chain A (length=173) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLK
GSFVFTADMVRILGDFGVPTRVEFLRDIRGKHVLVLEDILDTALTLREVV
DSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQ
SYREVRDVVILKPSVYETWGKEL
Ligand information
Ligand ID6MS
InChIInChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyCULYTKHWSUTBGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N
FormulaC11 H18 N5 O4 P
Name[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid;
9-[7-(phosphonoheptyl]guanine
ChEMBLCHEMBL1928784
DrugBank
ZINCZINC000082150634
PDB chain5jsq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jsq Crystal structures and inhibition of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase.
Resolution1.503 Å
Binding residue
(original residue number in PDB)		L53 E113 I115 D117 T118 A119 T121 K145 F166 V167 D173
Binding residue
(residue number reindexed from 1)		L49 E87 I89 D91 T92 A93 T95 K119 F140 V141 D147
Annotation score1
Binding affinityMOAD: Ki=21.3uM
PDBbind-CN: -logKd/Ki=4.67,Ki=21.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) E113 D114 D117 F166 R179
Catalytic site (residue number reindexed from 1) E87 D88 D91 F140 R153
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jsq, PDBe:5jsq, PDBj:5jsq
PDBsum5jsq
PubMed27786284
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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