Structure of PDB 1qk4 Chain A Binding Site BS01

Receptor Information
>1qk4 Chain A (length=224) Species: 383379 (Toxoplasma gondii RH) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASKPIEDYGKGKGRIEPMYIPDNTFYNADDFLVPPHCKPYIDKILLPGG
LVKDRVEKLAYDIHRTYFGEELHIICILKGSRGFFNLLIDYLATIQKYSG
RESSVPPFFEHYVRLKSYQGQLTVLSDDLSIFRDKHVLIVEDIVDTGFTL
TEFGERLKAVGPKSMRIATLVEKRTDRSNSLKGDFVGFSIEDVWIVGCCY
DFNEMFRDFDHVAVLSDAARKKFE
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain1qk4 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qk4 Crystal Structures of the Toxoplasma Gondii Hypoxanthine-Guanine Phosphoribosyltransferase Gmp and -Imp Complexes: Comparison of Purine Binding Interactions with the Xmp Complex
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E146 D147 I148 D150 T151 G152 T154 K178 W199 I200
Binding residue
(residue number reindexed from 1)		E141 D142 I143 D145 T146 G147 T149 K173 W194 I195
Annotation score4
Binding affinityMOAD: Kd=61uM
PDBbind-CN: -logKd/Ki=4.21,Kd=61uM
Enzymatic activity
Catalytic site (original residue number in PDB) E146 D147 D150 W199 R212
Catalytic site (residue number reindexed from 1) E141 D142 D145 W194 R207
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:1qk4, PDBe:1qk4, PDBj:1qk4
PDBsum1qk4
PubMed10545170
UniProtQ26997|HGXR_TOXGO Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=HPRT)

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