Structure of PDB 7sb7 Chain B Binding Site BS01

Receptor Information
>7sb7 Chain B (length=178) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PACKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSV
LKGSFVFTADMVRILGDFGVPTRVEFLRGLCDIRGKHVLVLEDILDTALT
LREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYG
LDYDQSYREVRDVVILKPSVYETWGKEE
Ligand information
Ligand ID8QI
InChIInChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1
InChIKeyBCERVIXRVPEQOK-BQBZGAKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7c1nc2c(n1CC(COCP(=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01O=P(O)(O)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
CACTVS 3.385NC1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P](O)(O)=O)cnc2C(=O)N1
FormulaC11 H19 N5 O10 P2
Name({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
ChEMBLCHEMBL5221905
DrugBank
ZINC
PDB chain7sb7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sb7 Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
Resolution2.64717 Å
Binding residue
(original residue number in PDB)		L53 I115 D117 T118 A119 T121 K145 F166 V167 D173 R179
Binding residue
(residue number reindexed from 1)		L51 I94 D96 T97 A98 T100 K124 F145 V146 D152 R158
Annotation score1
Enzymatic activity
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:7sb7, PDBe:7sb7, PDBj:7sb7
PDBsum7sb7
PubMed35175749
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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