Structure of PDB 3uxm Chain A Binding Site BS01

Receptor Information
>3uxm Chain A (length=197) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLFVTLEGPEGTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAP
SDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQG
GGRGLPEARIAALESFVQGDLRPDLTLVFDLPVEIGLARRLDRFEQEDRR
FFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLERL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3uxm Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uxm Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E158 D159
Binding residue
(residue number reindexed from 1)		E147 D148
Annotation score1
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:3uxm, PDBe:3uxm, PDBj:3uxm
PDBsum3uxm
PubMed22243413
UniProtQ9HZN8|KTHY_PSEAE Thymidylate kinase (Gene Name=tmk)

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