Structure of PDB 4unp Chain A Binding Site BS01

Receptor Information
>4unp Chain A (length=183) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVAELQQRTGA
VYAELAAQGWGGRWLVVGADVDPGRLAATLAPP
Ligand information
Ligand IDTXW
InChIInChI=1S/C12H14N2O/c1-3-4-9-7-11-10(8(2)13-9)5-6-12(15)14-11/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyGNDSCMXBXGHCIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1cc2c(c(n1)C)C=CC(=O)N2
CACTVS 3.385CCCc1cc2NC(=O)C=Cc2c(C)n1
ACDLabs 12.01O=C2C=Cc1c(nc(cc1N2)CCC)C
FormulaC12 H14 N2 O
Name5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one
ChEMBLCHEMBL3394238
DrugBank
ZINCZINC000138195625
PDB chain4unp Chain A Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4unp Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F70 R74 N100 Y103
Binding residue
(residue number reindexed from 1)		F70 R74 N100 Y103
Annotation score1
Binding affinityMOAD: Kd=590uM
PDBbind-CN: -logKd/Ki=3.23,Kd=590uM
BindingDB: IC50=590000nM
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016301 kinase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
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:0046044 TMP metabolic process
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:4unp, PDBe:4unp, PDBj:4unp
PDBsum4unp
PubMed25486447
UniProtP9WKE1|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

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