Structure of PDB 7scr Chain F Binding Site BS01

Receptor Information
>7scr Chain F (length=211) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNVVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTL
KHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNV
VDFIRITDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLK
VCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLK
PEYAKRYPSKL
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 chain7scr Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7scr Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
Resolution2.12068 Å
Binding residue
(original residue number in PDB)		I149 D151 T152 G153 T155 K180 Y201 V202 E208
Binding residue
(residue number reindexed from 1)		I126 D128 T129 G130 T132 K157 Y178 V179 E185
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:0000310 xanthine phosphoribosyltransferase activity
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0042301 phosphate ion binding
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7scr, PDBe:7scr, PDBj:7scr
PDBsum7scr
PubMed35175749
UniProtQ38CA1

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