Structure of PDB 1jlr Chain B Binding Site BS03

Receptor Information
>1jlr Chain B (length=235) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLVDPRYSTNDQEESILQDIITRFPNVVLMKQTAQLRAMMTIIRDKETPK
EEFVFYADRLIRLLIEEALNELPFQKKEVTTPLDVSYHGVSFYSKICGVS
IVRAGESMESGLRAVCRGVRIGKILIQRDETTAEPKLIYEKLPADIRERW
VMLLDPMCATAGSVCKAIEVLLRLGVKEERIIFVNILAAPQGIERVFKEY
PKVRMVTAAVDICLNSRYYIVPGIGDFGDRYFGTM
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain1jlr Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jlr The structural mechanism of GTP stabilized oligomerization and catalytic activation of the Toxoplasma gondii uracil phosphoribosyltransferase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Q44 R68
Binding residue
(residue number reindexed from 1)		Q35 R59
Annotation score2
Binding affinityMOAD: Kd=465uM
Enzymatic activity
Catalytic site (original residue number in PDB) R137 T141 D235 D238
Catalytic site (residue number reindexed from 1) R128 T132 D226 D229
Enzyme Commision number 2.4.2.9: uracil phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0004845 uracil phosphoribosyltransferase activity
GO:0005525 GTP binding
GO:0016757 glycosyltransferase activity
Biological Process
GO:0044206 UMP salvage
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jlr, PDBe:1jlr, PDBj:1jlr
PDBsum1jlr
PubMed11773618
UniProtQ26998|UPP_TOXGO Uracil phosphoribosyltransferase (Gene Name=uprt)

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