Structure of PDB 5nrq Chain B Binding Site BS01

Receptor Information
>5nrq Chain B (length=184) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSDAELQQRT
GAVYAELAAQGWGGRWLVVGADVDPGRLAATLAP
Ligand information
Ligand IDZUI
InChIInChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)
InChIKeyRNTPQXGZOHDUAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(cnc3)Oc4cccc(c4)Cl
CACTVS 3.385CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
FormulaC22 H23 Cl N4 O3
Name1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
ChEMBLCHEMBL4874579
DrugBank
ZINC
PDB chain5nrq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nrq Mtb TMK crystal structure in complex with compound LS3112
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F36 P37 L52 F70 R74 R95 S99 N100 Y103 R107 L171 Q172
Binding residue
(residue number reindexed from 1)		F36 P37 L52 F70 R74 R95 S99 N100 Y103 R107 L146 Q147
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5nrq, PDBe:5nrq, PDBj:5nrq
PDBsum5nrq
PubMed
UniProtP9WKE1|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

[Back to BioLiP]