Structure of PDB 3uwk Chain A Binding Site BS01

Receptor Information
>3uwk Chain A (length=202) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIREL
LLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATY
AYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVEIGLARAAARDRF
EQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLL
ER
Ligand information
Ligand ID0DF
InChIInChI=1S/C13H11N3O/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17/h2-8H,1H3,(H,14,15,17)
InChIKeyPDYMCBRGMDRAPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=O)Nc2ncc(cc12)c3ccccc3
OpenEye OEToolkits 1.7.6CN1c2cc(cnc2NC1=O)c3ccccc3
ACDLabs 12.01O=C2Nc1ncc(cc1N2C)c3ccccc3
FormulaC13 H11 N3 O
Name1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
ChEMBLCHEMBL1956634
DrugBank
ZINCZINC000006756209
PDB chain3uwk 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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PDB3uwk Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		E12 E39 M70 R74 R96 A100 T101 Y104 Q105 F155
Binding residue
(residue number reindexed from 1)		E10 E37 M68 R72 R94 A98 T99 Y102 Q103 F150
Annotation score1
Binding affinityMOAD: ic50=58uM
PDBbind-CN: -logKd/Ki=4.24,IC50=58uM
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:3uwk, PDBe:3uwk, PDBj:3uwk
PDBsum3uwk
PubMed22243413
UniProtQ9HZN8|KTHY_PSEAE Thymidylate kinase (Gene Name=tmk)

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