Structure of PDB 1fsg Chain A Binding Site BS02

Receptor Information
>1fsg Chain A (length=233) Species: 383379 (Toxoplasma gondii RH) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMASKPIEDYGKGKGRIEPMYIPDNTFYNADDFLVPPHCKPYIDKILL
PGGLVKDRVEKLAYDIHRTYFGEELHIICILKGSRGFFNLLIDYLATIQK
YSGRESSVPPFFEHYVRLKSYQNDNSTGQLTVLSDDLSIFRDKHVLIVED
IVDTGFTLTEFGERLKAVGPKSMRIATLVEKRTDRSNSLKGDFVGFSIED
VWIVGCCYDFNEMFRDFDHVAVLSDAARKKFEK
Ligand information
Ligand ID9DG
InChIInChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChIKeyFFYPRJYSJODFFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2cc[nH]c2C(=O)N1
OpenEye OEToolkits 1.5.0c1c[nH]c2c1N=C(NC2=O)N
ACDLabs 10.04O=C1c2c(N=C(N1)N)ccn2
FormulaC6 H6 N4 O
Name9-DEAZAGUANINE
ChEMBLCHEMBL367746
DrugBankDB04356
ZINCZINC000100004977
PDB chain1fsg Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fsg Substrate deformation in a hypoxanthine-guanine phosphoribosyltransferase ternary complex: the structural basis for catalysis.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		Y118 D150 K178 W199 I200 Y205 D206
Binding residue
(residue number reindexed from 1)		Y121 D153 K181 W202 I203 Y208 D209
Annotation score2
Binding affinityMOAD: ic50=9.5uM
PDBbind-CN: -logKd/Ki=5.02,IC50=9.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) E146 D147 D150 W199 R212
Catalytic site (residue number reindexed from 1) E149 D150 D153 W202 R215
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
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Cellular Component
External links
PDB RCSB:1fsg, PDBe:1fsg, PDBj:1fsg
PDBsum1fsg
PubMed11188695
UniProtQ26997|HGXR_TOXGO Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=HPRT)

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