Structure of PDB 3uwo Chain A Binding Site BS01

Receptor Information
>3uwo Chain A (length=194) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIREL
LLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATY
AYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVRLDRFEQEDRRFF
EAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLER
Ligand information
Ligand ID0DJ
InChIInChI=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)
InChIKeyROERWVFKCQTDPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=O)Nc2ncc(cc12)c3cccc(c3)C(N)=O
ACDLabs 12.01O=C(N)c3cccc(c1cc2c(nc1)NC(=O)N2C)c3
OpenEye OEToolkits 1.7.6CN1c2cc(cnc2NC1=O)c3cccc(c3)C(=O)N
FormulaC14 H12 N4 O2
Name3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
ChEMBLCHEMBL1956642
DrugBank
ZINCZINC000073315797
PDB chain3uwo Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uwo Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E39 M70 R74 R96 A100 T101 Y104 Q105 F155
Binding residue
(residue number reindexed from 1)		E37 M68 R72 R94 A98 T99 Y102 Q103 F142
Annotation score1
Binding affinityMOAD: ic50=0.44uM
PDBbind-CN: -logKd/Ki=6.36,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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uwo, PDBe:3uwo, PDBj:3uwo
PDBsum3uwo
PubMed22243413
UniProtQ9HZN8|KTHY_PSEAE Thymidylate kinase (Gene Name=tmk)

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