Structure of PDB 4u2k Chain B Binding Site BS01

Receptor Information
>4u2k Chain B (length=245) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTV
YRAELDGQSVVVCSTGIGGPSTSIAVEELAQLGVRTFLRVGTTGAIQPHV
NVGDMIVTTGSVRLDGASLHFAPMEFPAVPDFDVATAMKAAAQESGATVH
MGVTASSDTFYPGQERYDTFTGRVVRRFQGSMKEWQDMGVLNFEMESATL
LTMCASSGLKAGCVAGVIINRTQTLKETEARSIKVVVEAARKMLK
Ligand information
Ligand ID4WR
InChIInChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1
InChIKeyZBKWVMMCABYTAU-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F
ACDLabs 12.01C1(N(C=C(C(N1)=O)F)CC(N)CN)=O
CACTVS 3.385NC[CH](N)CN1C=C(F)C(=O)NC1=O
CACTVS 3.385NC[C@@H](N)CN1C=C(F)C(=O)NC1=O
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1CC(CN)N)F
FormulaC7 H11 F N4 O2
Name1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000263621328
PDB chain4u2k Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u2k X-ray structure uridine phosphorylase from Vibrio cholerae in complex with new anticancer compound at 1.17 A resolution
Resolution2.13 Å
Binding residue
(original residue number in PDB)		G95 F161 Q165 R167
Binding residue
(residue number reindexed from 1)		G94 F160 Q164 R166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H7 G25 R29 R47 E79 R90 T93 R167 I219 I220 R222 L233
Catalytic site (residue number reindexed from 1) H6 G24 R28 R46 E78 R89 T92 R166 I218 I219 R221 L225
Enzyme Commision number 2.4.2.3: uridine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004850 uridine phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
GO:0047847 deoxyuridine phosphorylase activity
Biological Process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0009166 nucleotide catabolic process
GO:0044206 UMP salvage
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4u2k, PDBe:4u2k, PDBj:4u2k
PDBsum4u2k
PubMed
UniProtQ9K4U1

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