Structure of PDB 1upu Chain A Binding Site BS02

Receptor Information
>1upu Chain A (length=224) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEESILQDIITRFPNVVLMKQTAQLRAMMTIIRDKETPKEEFVFYADRLI
RLLIEEALNELPFQKKEVTTPLDVSYHGVSFYSKICGVSIVRAGESMESG
LRAVCRGVRIGKILIQRDETTAEPKLIYEKLPADIRERWVMLLDPMCATA
GSVCKAIEVLLRLGVKEERIIFVNILAAPQGIERVFKEYPKVRMVTAAVD
ICLNSRYYIVPGIGDFGDRYFGTM
Ligand information
Ligand IDU5P
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyDJJCXFVJDGTHFX-XVFCMESISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214393
DrugBankDB03685
ZINCZINC000002123545
PDB chain1upu Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1upu Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M166 A168 T169 A170 G171 S172 Y228 I229 D235
Binding residue
(residue number reindexed from 1)		M146 A148 T149 A150 G151 S152 Y208 I209 D215
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R137 T141 D235 D238
Catalytic site (residue number reindexed from 1) R117 T121 D215 D218
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:1upu, PDBe:1upu, PDBj:1upu
PDBsum1upu
PubMed9628859
UniProtQ26998|UPP_TOXGO Uracil phosphoribosyltransferase (Gene Name=uprt)

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