Structure of PDB 1upf Chain D Binding Site BS01

Receptor Information
>1upf Chain D (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 IDURF
InChIInChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKeyGHASVSINZRGABV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1)F
ACDLabs 10.04
CACTVS 3.341		FC1=CNC(=O)NC1=O
FormulaC4 H3 F N2 O2
Name5-FLUOROURACIL
ChEMBLCHEMBL185
DrugBankDB00544
ZINCZINC000038212689
PDB chain1upf Chain D Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1upf Crystal structures of Toxoplasma gondii uracil phosphoribosyltransferase reveal the atomic basis of pyrimidine discrimination and prodrug binding.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M166 A168 Y227 Y228 I229
Binding residue
(residue number reindexed from 1)		M146 A148 Y207 Y208 I209
Annotation score1
Binding affinityMOAD: Ki=25uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25uM
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:1upf, PDBe:1upf, PDBj:1upf
PDBsum1upf
PubMed9628859
UniProtQ26998|UPP_TOXGO Uracil phosphoribosyltransferase (Gene Name=uprt)

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