Structure of PDB 3uxm Chain A Binding Site BS03

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 ID0DN
InChIInChI=1S/C10H13FN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
InChIKeyMYWVPKQWFIVGJZ-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CF)O
CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@@H](CF)O2)C(=O)NC1=O
ACDLabs 12.01O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CF
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)CF)O
CACTVS 3.370CC1=CN([CH]2C[CH](O)[CH](CF)O2)C(=O)NC1=O
FormulaC10 H13 F N2 O4
Name5'-deoxy-5'-fluorothymidine
ChEMBLCHEMBL1956635
DrugBank
ZINC
PDB chain3uxm 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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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)		E12 E39 P40 R50 L54 M70 R74 R96 A100 T101 Y104 Q105 F155
Binding residue
(residue number reindexed from 1)		E10 E33 P34 R44 L48 M64 R68 R90 A94 T95 Y98 Q99 F144
Annotation score2
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
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
View graph for
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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