Rv2754c

Tuberculist information
Gene namethyX
Protein functionProbable thymidylate synthase ThyX (ts) (TSase)
Functional category(tuberculist)intermediary metabolism and respiration
Gene location(kb)3067.19
Molecular mass(da)27559.2
External sites TB Database TubercuList WebTB
Protein sequence
Number of amino acids : 250
	  		  	1    VAETAPLRVQLIAKTDFLAPPDVPWTTDADGGPALVEFAGRACYQSWSKPNPKTATNAGY   60
			  	61   LRHIIDVGHFSVLEHASVSFYITGISRSCTHELIRHRHFSYSQLSQRYVPEKDSRVVVPP  120
			  	121  GMEDDADLRHILTEAADAARATYSELLAKLEAKFADQPNAILRRKQARQAARAVLPNATE  180
			  	181  TRIVVTGNYRAWRHFIAMRASEHADVEIRRLAIECLRQLAAVAPAVFADFEVTTLADGTE  240
			  	241  VATSPLATEA

Known structures in the PDB
PDB ID2AF6
Total residue count2064
Number of chains8
MethodX-RAY
Resolution2.01
PDB ID2GQ2
Total residue count1032
Number of chains4
MethodX-RAY
Resolution2.1
PDB ID3GWC
Total residue count2064
Number of chains8
MethodX-RAY
Resolution1.9
PDB ID3HZG
Total residue count1032
Number of chains4
MethodX-RAY
Resolution2.45
1 26 51 76 101 126 151 176 201 226 251 Range: 16 to 226  |  Coverage: 84% Thy1 Range: 2 to 247  |  Coverage: 98% 1 Range: 3 to 247  |  Coverage: 97% 2 Range: 1 to 245  |  Coverage: 97% 1
Number of amino acids : 250
Domains assigned based on sequence. Mtb Structural proteome models CHOPIN models
Profile-based domain assignment
Structural/Functional domain familyPfam acc.no./SCOP IDDomain Region
Thy1PF0251116-226
Mtb Structural Proteome models
Model Number1
Model nameRv2754c_3gwc_A
Template3GWC    APDBCREDO
Template coverage2_247
Template Identity(%)100.0
Model coverage(%)98.0
Normalized DOPE score-1.161

Model Number2
Model nameRv2754c
Template2AF6    APDBCREDO
Template coverage3_247
Template Identity(%)99.2
Model coverage(%)97.6
Normalized DOPE score-0.921

Structure Models from Chopin
Model Number1
Profiled.207.1.1
Click for model details
zscore36.61
Residue begin1
Residue end245
Binding pockets
STRING
Cytoscape Web will replace the contents of this div with protein-protein interaction network.
Protein interacting with Rv2754cGene nameConfidence Score
Rv2764cthyA0.993
Rv2763cdfrA0.989
Rv3247ctmk0.987
Rv1406fmt0.966
Rv1406fmt0.966
Rv2697cdut0.962
Rv0389purT0.943
Rv2964purU0.942
Rv2964purU0.942
Rv0956purN0.938
Rv3356cfolD0.938
Rv3356cfolD0.938
Rv1021Rv10210.923
Rv2752cRv2752c0.919
Rv2752cRv2752c0.919
Potential ligand/drug binding sites
No binding sites identified
Similarity to known drug target from sensitive sequence analysis
No drug targets
List of small molecules tested from TIBLE
  View results in TIBLE page
NameAffinityAssay descriptionDOI
CHEMBL1823492IC50 = 0.29 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823492Inhibition = 95.1 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823493Inhibition = 81.3 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823493IC50 = 7.4 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823494Inhibition = 74 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823494IC50 = 10 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823495Inhibition = 16 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823495IC50 > 50 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823496Inhibition = 82.6 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823496IC50 = 27.8 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823497IC50 > 50 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823497Inhibition = 19 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823498IC50 = 8.03 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823498Inhibition = 74.6 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823499Inhibition = 21 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823499IC50 > 50 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823500Inhibition = 92.8 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823500IC50 = 0.91 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823501Inhibition = 89.9 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823501IC50 = 8.61 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823502IC50 = 26.2 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823502Inhibition = 72 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823503IC50 = 7.3 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823503Inhibition = 86.9 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823504IC50 = 6.93 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823504Inhibition = 84.7 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823505Inhibition = 90.9 %Inhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate at 50 uM after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823505IC50 = 4.84 uMInhibition of Mycobacterium tuberculosis ThyX-mediated dTMP synthesis using [5-3H]dUMP as substrate after 10 mins by liquid scintillation countinghttp://www.ncbi.nlm.nih.gov/pubmed/21657202
Off-target activity - ligand based from TIBLE
  View results in TIBLE page
Predicted off-targetMethodSummaryFull results
Deoxyuridine 5-triphosphate nucleotidohydrolase; mitochondrial 1Q5HPharmMapper1 hydroph + 8 HB + 1 pos/neg + 0 aromLink
3-phosphoinositide-dependent protein kinase 1 2PE1PharmMapper3 hydroph + 4 HB + 0 pos/neg + 0 aromLink
Thymidylate kinase 1NMYPharmMapper1 hydroph + 6 HB + 1 pos/neg + 0 aromLink
Inosine-5-monophosphate dehydrogenase 2 1NFBPharmMapper0 hydroph + 8 HB + 0 pos/neg + 1 aromLink
GTPase HRas 5P21PharmMapper0 hydroph + 13 HB + 2 pos/neg + 0 aromLink
DNA synthesis  PASSPa = 0.954 & SM = CHEMBL1823492Link
DNA directed DNA polymerase  PASSPa = 0.919 & SM = CHEMBL1823492Link
Thymidine kinase  PASSPa = 0.776 & SM = CHEMBL1823492Link
Uridine phosphorylase  PASSPa = 0.71 & SM = CHEMBL1823492Link
Thymidine phosphorylase  PASSPa = 0.704 & SM = CHEMBL1823492Link
Thymidine Kinase Inhibitor SEAE_value = 3.46e-168 & MaxTC = 0.46Link
Mycobacterium tuberculosis thymidine monophosphate kinase [-] SEAE_value = 5.29e-163 & MaxTC = 0.83Link
Thymidylate kinase SEAE_value = 1.77e-123 & MaxTC = 0.54Link
Thymidine kinase; cytosolic SEAE_value = 1.3e-101 & MaxTC = 0.56Link
UDP-N-acetylglucosamine transporter; Golgi UDP-GlcNAc transporter [-] SEAE_value = 9.27e-100 & MaxTC = 0.68Link
deoxyuridine 5-triphosphate nucleotidohydrolase; mitochondrial; dUTP pyrophosphatase [-] SEAE_value = 3.52e-99 & MaxTC = 0.54Link
thymidylate kinase; thymidine monophosphate kinase [-] SEAE_value = 4.64e-72 & MaxTC = 0.54Link
DNA polymerase beta SEAE_value = 3.18e-60 & MaxTC = 0.59Link
human simplex virus 1 thymidine kinase [-] SEAE_value = 1.43e-50 & MaxTC = 0.6Link
human herpes virus thymidine kinase [-] SEAE_value = 3.77e-46 & MaxTC = 0.54Link
Thymidylate synthase SEAE_value = 7.69e-44 & MaxTC = 0.83Link
IL-8 Inhibitor SEAE_value = 1.12e-24 & MaxTC = 0.47Link
Reverse Transcriptase Inhibitor SEAE_value = 4.42e-23 & MaxTC = 0.47Link
DNA-directed DNA polymerase [-] SEAE_value = 6.82e-23 & MaxTC = 0.45Link
Thymidylate Synthetase Inhibitor SEAE_value = 2.04e-22 & MaxTC = 0.69Link
P2Y purinoceptor 6; ATP receptor [+] SEAE_value = 1.64e-17 & MaxTC = 0.56Link
Thymidylate synthase SEAE_value = 2.72e-17 & MaxTC = 0.83Link
DNA polymerase beta [-] SEAE_value = 1.82e-15 & MaxTC = 0.46Link
DNA polymerase gamma catalytic subunit [-] SEAE_value = 1.82e-15 & MaxTC = 0.46Link
thymidylate synthase [-] SEAE_value = 9.09e-13 & MaxTC = 0.83Link
RNA-directed DNA polymerase; DNA nucleotidyltransferase; revertase [-] SEAE_value = 1.04e-11 & MaxTC = 0.63Link
Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.
Data not available
STITCH interactions  
Chemical NameConfidence scoreMolecular Weight
thymidylatePubChem0.986322.208
flavin adenine dinucleotidePubChem0.983785.55
dUMPPubChem0.981308.182
5-bromo-2'-deoxyuridine-5'-monophosphatePubChem0.971387.078
FdUMPPubChem0.944326.172
5,10-methylenetetrahydrofolatePubChem0.93457.44
tetrahydrofolatePubChem0.926445.429
phosphatePubChem0.9296.9872
hydron diphosphatePubChem0.92391.981
selenomethioninePubChem0.92196.106
5-fluoro-2'-deoxyuridine-5'-monophosphatePubChem0.92326.172
NADPPubChem0.92744.413
SeMetPubChem0.92196.106
triethylene glycolPubChem0.92150.173
iodidePubChem0.9127.912
potassium hydridePubChem0.940.1062
potassiumPubChem0.939.0983
glycerolPubChem0.992.0938