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Structure of PDB 1i5e Chain A Binding Site BS01

Receptor Information
>1i5e Chain A (length=208) Species: 1394 ([Bacillus] caldolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKVYVFDHPLIQHKLTYIRDKNTGTKEFRELVDEVATLMAFEITRDLPLE
EVEIETPVSKARAKVIAGKKLGVIPILRAGIGMVDGILKLIPAAKVGHIG
LYRDPQTLKPVEYYVKLPSDVEERDFIIVDPMLATGGSAVAAIDALKKRG
AKSIKFMCLIAAPEGVKAVETAHPDVDIYIAALDERLNDHGYIVPGLGDA
GDRLFGTK
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 chain1i5e Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1i5e Structure of product-bound Bacillus caldolyticus uracil phosphoribosyltransferase confirms ordered sequential substrate binding.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D131 M133 A135 T136 G138 S139 Y193 D200 A201
Binding residue
(residue number reindexed from 1)		D130 M132 A134 T135 G137 S138 Y192 D199 A200
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R104 T108 D200 D203
Catalytic site (residue number reindexed from 1) R103 T107 D199 D202
Enzyme Commision number 2.4.2.9: uracil phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004845 uracil phosphoribosyltransferase activity
GO:0005525 GTP binding
GO:0016757 glycosyltransferase activity
Biological Process
GO:0006223 uracil salvage
GO:0008655 pyrimidine-containing compound salvage
GO:0044206 UMP salvage

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Molecular Function
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Biological Process
External links
PDB RCSB:1i5e, PDBe:1i5e, PDBj:1i5e
PDBsum1i5e
PubMed12037295
UniProtP70881|UPP_BACCL Uracil phosphoribosyltransferase (Gene Name=upp)

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