Structure of PDB 5k51 Chain A Binding Site BS01

Receptor Information
>5k51 Chain A (length=167) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGS
FVFTADMVRILGDFGVPTRVEFLIRGKHVLVLEDILDTALTLREVVDSLK
KSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYRE
VRDVVILKPSVYETWGK
Ligand information
Ligand ID6QD
InChIInChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
InChIKeyHKVZDTLGAPBOBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12
OpenEye OEToolkits 2.0.5c1nc2c(n1CCCCCP(=O)(O)O)NC=NC2=O
FormulaC10 H15 N4 O4 P
Name5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid;
9-[5-(phosphonoheptyl]hypoxanthine
ChEMBLCHEMBL13130
DrugBank
ZINCZINC000013735751
PDB chain5k51 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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PDB5k51 Crystal structures and inhibition of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase.
Resolution2.956 Å
Binding residue
(original residue number in PDB)		D117 T118 A119 T121 F166 V167
Binding residue
(residue number reindexed from 1)		D87 T88 A89 T91 F136 V137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.80,Ki=15.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) E113 D114 D117 F166 R179
Catalytic site (residue number reindexed from 1) E83 D84 D87 F136 R149
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:5k51, PDBe:5k51, PDBj:5k51
PDBsum5k51
PubMed27786284
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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