Structure of PDB 3uwo Chain B Binding Site BS01
Receptor Information
>3uwo Chain B (length=191) Species:
208964
(Pseudomonas aeruginosa PAO1) [
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GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIREL
LLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATY
AYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVLDRFEQEDRRFFE
AVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLL
Ligand information
Ligand ID
0DJ
InChI
InChI=1S/C14H12N4O2/c1-18-11-6-10(7-16-13(11)17-14(18)20)8-3-2-4-9(5-8)12(15)19/h2-7H,1H3,(H2,15,19)(H,16,17,20)
InChIKey
ROERWVFKCQTDPS-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
CN1C(=O)Nc2ncc(cc12)c3cccc(c3)C(N)=O
ACDLabs 12.01
O=C(N)c3cccc(c1cc2c(nc1)NC(=O)N2C)c3
OpenEye OEToolkits 1.7.6
CN1c2cc(cnc2NC1=O)c3cccc(c3)C(=O)N
Formula
C14 H12 N4 O2
Name
3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
ChEMBL
CHEMBL1956642
DrugBank
ZINC
ZINC000073315797
PDB chain
3uwo Chain B Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
3uwo
Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
E39 P40 M70 R74 R96 A100 T101 Y104 Q105 F155
Binding residue
(residue number reindexed from 1)
E37 P38 M68 R72 R94 A98 T99 Y102 Q103 F141
Annotation score
1
Binding affinity
MOAD
: ic50=0.44uM
Enzymatic activity
Enzyme Commision number
2.7.4.9
: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004798
thymidylate kinase activity
GO:0005524
ATP binding
GO:0016301
kinase activity
Biological Process
GO:0006227
dUDP biosynthetic process
GO:0006233
dTDP biosynthetic process
GO:0006235
dTTP biosynthetic process
GO:0009165
nucleotide biosynthetic process
GO:0016310
phosphorylation
GO:0046940
nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3uwo
,
PDBe:3uwo
,
PDBj:3uwo
PDBsum
3uwo
PubMed
22243413
UniProt
Q9HZN8
|KTHY_PSEAE Thymidylate kinase (Gene Name=tmk)
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