Structure of PDB 4unq Chain A Binding Site BS01

Receptor Information
>4unq Chain A (length=186) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAEDAELQQ
RTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAP
Ligand information
Ligand IDH6D
InChIInChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1
InChIKeyLDLFTWUQLJNHAW-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N
ACDLabs 12.01N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C
CACTVS 3.385C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
CACTVS 3.385C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
OpenEye OEToolkits 1.7.6CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N
FormulaC14 H9 F3 N2 O3 S
Name4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain4unq Chain A Residue 1210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4unq 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)		P37 F70 R74 R95 S99 N100 Y103 S104 R107
Binding residue
(residue number reindexed from 1)		P37 F70 R74 R95 S99 N100 Y103 S104 R107
Annotation score1
Binding affinityMOAD: ic50=0.24uM
PDBbind-CN: -logKd/Ki=6.62,IC50=0.24uM
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
View graph for
Cellular Component
External links
PDB RCSB:4unq, PDBe:4unq, PDBj:4unq
PDBsum4unq
PubMed25486447
UniProtP9WKE1|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

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