Structure of PDB 1u1f Chain B Binding Site BS03

Receptor Information
>1u1f Chain B (length=251) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSDVFHLGLTKNDLQGATLAIVPGDPDRVEKIAALMDKPVKLASHREFTT
WRAELDGKPVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHI
NVGDVLVTTASVRLDGASLHFAPLEFPAVADFECTTALVEAAKSIGATTH
VGVTASSDTFYPGQERYDTYSGRVVRHFKGSMEEWQAMGVMNYEMESATL
LTMCASQGLRAGMVAGVIVNRTQQEIPNAETMKQTESHAVKIVVEAARRL
L
Ligand information
Ligand ID183
InChIInChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
InChIKeyCSXNPJKDZKLDET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2cccc(c2)CC3=CN(C(=O)NC3=O)COCCO
CACTVS 3.341OCCOCN1C=C(Cc2cccc(OCc3ccccc3)c2)C(=O)NC1=O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3
FormulaC21 H22 N2 O5
Name1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
ChEMBLCHEMBL277577
DrugBankDB06873
ZINCZINC000006096461
PDB chain1u1f Chain B Residue 4300 [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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PDB1u1f Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T94 T95 G96 F162 Q166 R168 E196 M197 I220 P229
Binding residue
(residue number reindexed from 1)		T92 T93 G94 F160 Q164 R166 E194 M195 I218 P227
Annotation score1
Binding affinityMOAD: Ki~680nM
Enzymatic activity
Catalytic site (original residue number in PDB) H8 G26 R30 R48 E80 R91 T94 R168 I220 V221 R223 M234
Catalytic site (residue number reindexed from 1) H6 G24 R28 R46 E78 R89 T92 R166 I218 V219 R221 M232
Enzyme Commision number 2.4.2.3: uridine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004850 uridine phosphorylase activity
GO:0005524 ATP binding
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0030955 potassium ion binding
GO:0042802 identical protein binding
GO:0047847 deoxyuridine phosphorylase activity
Biological Process
GO:0006218 uridine catabolic process
GO:0006974 DNA damage response
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0009166 nucleotide catabolic process
GO:0044206 UMP salvage
GO:0046050 UMP catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1u1f, PDBe:1u1f, PDBj:1u1f
PDBsum1u1f
PubMed15983408
UniProtP12758|UDP_ECOLI Uridine phosphorylase (Gene Name=udp)

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