Structure of PDB 6apu Chain A Binding Site BS02

Receptor Information
>6apu Chain A (length=177) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLK
GSFVFTADMVRILGDFGVPTRVEFLRASSYDIRGKHVLVLEDILDTALTL
REVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGL
DYDQSYREVRDVVILKPSVYETWGKEL
Ligand information
Ligand ID3L6
InChIInChI=1S/C12H22N7O4P/c13-2-1-3-18(6-7-24(21,22)23)4-5-19-8-15-9-10(19)16-12(14)17-11(9)20/h8H,1-7,13H2,(H2,21,22,23)(H3,14,16,17,20)
InChIKeyJXSWXCFQTAYPAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=O)c2nc1)N
FormulaC12 H22 N7 O4 P
Name(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
ChEMBL
DrugBank
ZINCZINC000221703225
PDB chain6apu Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6apu Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Resolution1.842 Å
Binding residue
(original residue number in PDB)		I115 D117 T118 A119 T121 K145 F166 V167
Binding residue
(residue number reindexed from 1)		I93 D95 T96 A97 T99 K123 F144 V145
Annotation score1
Binding affinityMOAD: Ki=13.46uM
Enzymatic activity
Catalytic site (original residue number in PDB) E113 D114 D117 F166 R179
Catalytic site (residue number reindexed from 1) E91 D92 D95 F144 R157
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:6apu, PDBe:6apu, PDBj:6apu
PDBsum6apu
PubMed29481567
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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