Structure of PDB 6apt Chain A Binding Site BS01

Receptor Information
>6apt Chain A (length=169) 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
SYREVRDVVILKPSVYETW
Ligand information
Ligand ID45T
InChIInChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1
InChIKeyKFMQQVHVLQIQPE-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1C[C@@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385NC1=Nc2n(C[C@@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
FormulaC12 H21 N5 O9 P2
Name{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
ChEMBL
DrugBank
ZINCZINC000095582835
PDB chain6apt 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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PDB6apt Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Resolution1.795 Å
Binding residue
(original residue number in PDB)		L53 K54 G55 I115 D117 T118 A119 T121 K145 F166 V167 D173 R179
Binding residue
(residue number reindexed from 1)		L49 K50 G51 I89 D91 T92 A93 T95 K119 F140 V141 D147 R153
Annotation score1
Binding affinityMOAD: Ki=0.89uM
PDBbind-CN: -logKd/Ki=6.05,Ki=0.89uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6apt, PDBe:6apt, PDBj:6apt
PDBsum6apt
PubMed29481567
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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