Structure of PDB 5kap Chain A Binding Site BS01

Receptor Information
>5kap Chain A (length=159) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFT
ADMVRILGDFGVPTRVEFLRIRGKHVLVLEDILDTALTLREVVDSLKKSE
PASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRD
VVILKPSVY
Ligand information
Ligand ID6RH
InChIInChI=1S/C9H13N4O4P/c14-9-7-8(10-5-11-9)13(6-12-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
InChIKeySXKIHSHTTWSCGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O
CACTVS 3.385O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12
FormulaC9 H13 N4 O4 P
Name4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid;
9-(4-(phosphonobutil)hypoxanthine
ChEMBLCHEMBL1928781
DrugBank
ZINCZINC000073198913
PDB chain5kap 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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PDB5kap Crystal structures and inhibition of Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		I115 D117 V167
Binding residue
(residue number reindexed from 1)		I82 D84 V134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.23,Ki=58.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) E113 D114 D117 F166 R179
Catalytic site (residue number reindexed from 1) E80 D81 D84 F133 R146
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:5kap, PDBe:5kap, PDBj:5kap
PDBsum5kap
PubMed27786284
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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