Structure of PDB 7tux Chain C Binding Site BS01

Receptor Information
>7tux Chain C (length=229) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVI
KNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVE
TSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTG
KTLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVG
YSLDYNEIFRDLDHCCLVNDEGKKKYKAT
Ligand information
Ligand IDYBM
InChIInChI=1S/C11H18N5O5P/c12-11-15-8-6(4-14-9(8)10(18)16-11)3-13-7(5-17)1-2-22(19,20)21/h4,7,13-14,17H,1-3,5H2,(H2,19,20,21)(H3,12,15,16,18)/t7-/m0/s1
InChIKeyWDBHHLGLZFXXDD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)O)CO
CACTVS 3.385Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O)(O)=O)c2n1
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(nc(n2)N)O)CN[C@@H](CCP(=O)(O)O)CO
ACDLabs 12.01O=P(O)(O)CCC(CO)NCc1c[NH]c2c(O)nc(N)nc21
CACTVS 3.385Nc1nc(O)c2[nH]cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1
FormulaC11 H18 N5 O5 P
Name[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
ChEMBLCHEMBL5219075
DrugBank
ZINC
PDB chain7tux Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tux Inhibition and Mechanism of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Y116 E144 D145 I146 D148 T149 G150 T152 K176 F197 V198 L203 D204
Binding residue
(residue number reindexed from 1)		Y116 E144 D145 I146 D148 T149 G150 T152 K176 F197 V198 L203 D204
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.22: xanthine phosphoribosyltransferase.
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: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:0032265 XMP salvage
GO:0046100 hypoxanthine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tux, PDBe:7tux, PDBj:7tux
PDBsum7tux
PubMed36413975
UniProtP20035|HGXR_PLAFG Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=LACZ)

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