Rv2764c

Tuberculist information
Gene namethyA
Protein functionProbable thymidylate synthase ThyA (ts) (TSASE)
Functional category(tuberculist)intermediary metabolism and respiration
Gene location(kb)3073.68
Molecular mass(da)29820.8
External sites TB Database TubercuList WebTB
Protein sequence
Number of amino acids : 263
	  		  	1    VTPYEDLLRFVLETGTPKSDRTGTGTRSLFGQQMRYDLSAGFPLLTTKKVHFKSVAYELL   60
			  	61   WFLRGDSNIGWLHEHGVTIWDEWASDTGELGPIYGVQWRSWPAPSGEHIDQISAALDLLR  120
			  	121  TDPDSRRIIVSAWNVGEIERMALPPCHAFFQFYVADGRLSCQLYQRSADLFLGVPFNIAS  180
			  	181  YALLTHMMAAQAGLSVGEFIWTGGDCHIYDNHVEQVRLQLSREPRPYPKLLLADRDSIFE  240
			  	241  YTYEDIVVKNYDPHPAIKAPVAV

Known structures in the PDB
PDB ID3QJ7
Total residue count1056
Number of chains4
MethodX-RAY
Resolution2.5
PDB ID4FOA
Total residue count1056
Number of chains4
MethodX-RAY
Resolution2.25
PDB ID4FOG
Total residue count1052
Number of chains4
MethodX-RAY
Resolution2.4
PDB ID4FOX
Total residue count2104
Number of chains8
MethodX-RAY
Resolution2.3
PDB ID4FQS
Total residue count526
Number of chains2
MethodX-RAY
Resolution1.8
1 27 53 79 105 131 157 183 209 235 261 Range: 1 to 263  |  Coverage: 99% Thymidylat_synt Range: 2 to 263  |  Coverage: 99% 1 Range: 1 to 263  |  Coverage: 99% 1
Number of amino acids : 263
Domains assigned based on sequence. Mtb Structural proteome models CHOPIN models
Profile-based domain assignment
Structural/Functional domain familyPfam acc.no./SCOP IDDomain Region
Thymidylat_syntPF003031-263
Mtb Structural Proteome models
Model Number1
Model nameRv2764c
Template2G8M    APDBCREDO
Template coverage2_264
Template Identity(%)66.0
Model coverage(%)99.2
Normalized DOPE score-1.473

Structure Models from Chopin
Model Number1
Profiled.117.1.1
Click for model details
zscore56.07
Residue begin1
Residue end263
Binding pockets
STRING
Cytoscape Web will replace the contents of this div with protein-protein interaction network.
Protein interacting with Rv2764cGene nameConfidence Score
Rv2763cdfrA0.999
Rv3356cfolD0.994
Rv3356cfolD0.994
Rv2754cthyX0.993
Rv2697cdut0.993
Rv3247ctmk0.992
Rv0070cglyA20.983
Rv1093glyA10.982
Rv2211cgcvT0.98
Rv2211cgcvT0.98
Rv3048cnrdF20.979
Rv2447cfolC0.978
Rv2447cfolC0.978
Rv3051cnrdE0.976
Rv3051cnrdE0.976
Rv3051cnrdE0.976
Rv1981cnrdF10.974
Rv2976cung0.956
Rv0321dcd0.954
Rv3314cdeoA0.94
Rv3314cdeoA0.94
Rv3314cdeoA0.94
Rv1021Rv10210.931
Rv1832gcvB0.918
Rv1832gcvB0.918
Rv3052cnrdI0.907
Potential ligand/drug binding sites
No binding sites identified
Similarity to known drug target from sensitive sequence analysis
DrugBank IDDrug Name
DB01099DrugBankFlucytosine
List of small molecules tested from TIBLE
  View results in TIBLE page
NameAffinityAssay descriptionDOI
CHEMBL1823492Inhibition = 100 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823492IC50 = 0.57 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823493IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823493Inhibition = 8.8 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823494Inhibition = 1.1 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823494IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823495Inhibition = 0 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823495IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823496IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823496Inhibition = 32.5 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823497IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823497Inhibition = 26.2 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823498Inhibition = 6.4 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823498IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823499IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823499Inhibition = 5.5 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823500Inhibition = 15.6 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823500IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823501Inhibition = 14 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823501IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823502IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823502Inhibition = 14.8 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823503Inhibition = 32.7 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823503IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823504Inhibition = 7.2 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823504IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823505IC50 > 50 uMInhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assayhttp://www.ncbi.nlm.nih.gov/pubmed/21657202
CHEMBL1823505Inhibition = 17.9 %Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells at 50 uM after 30 mins by photometric assayhttp://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; cytosolic SEAE_value = 9.81e-76 & MaxTC = 0.54Link
Thymidylate kinase SEAE_value = 6.25e-66 & MaxTC = 0.54Link
DNA polymerase beta SEAE_value = 7.65e-49 & MaxTC = 0.59Link
Thymidylate synthase SEAE_value = 9.61e-29 & MaxTC = 0.83Link
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
dUMPPubChem0.998308.182
thymidylatePubChem0.997322.208
dihydrofolatePubChem0.994443.413
5,10-methylenetetrahydrofolatePubChem0.992457.44
tetrahydrofolatePubChem0.991445.429
N5,N10-methylenetetrahydrofolatePubChem0.987457.44
H4FPubChem0.985445.429
NADP(H)PubChem0.979745.421
CB 3717PubChem0.971477.469
NADPPubChem0.971744.413
CB3717PubChem0.969477.469
FdUMPPubChem0.969326.172
methotrexatePubChem0.967454.439
deoxyuridinePubChem0.961228.202
deoxyuridine triphosphatePubChem0.948468.142
folatePubChem0.941441.397
5-fluoro-2'-deoxyuridinePubChem0.932246.192
thymidine diphosphatePubChem0.93402.188
hydroxyl radicalsPubChem0.91217.0073
polyuridylic acidPubChem0.912324.181
raltitrexedPubChem0.911458.488
1843U89PubChem0.91500.503
ICI 198583PubChem0.91476.481
pyrimethaminePubChem0.909248.711
5-fluoro-2'-deoxyuridine-5'-monophosphatePubChem0.909326.172
pyrophosphatePubChem0.908177.975
WR99210PubChem0.907431.145
carbon dioxidePubChem0.90544.0095
magnesiumPubChem0.90324.305
reduced nicotinamide adenine dinucleotidePubChem0.903665.441
protiumPubChem0.9032.01576
adenosine triphosphatePubChem0.903507.181
cycloguanilPubChem0.901288.176
nolatrexed dihydrochloridePubChem0.901357.258
DL-serinePubChem0.9105.093
deuteriumPubChem0.92.01588
ammoniaPubChem0.917.0305
H(+)PubChem0.92.01588
L-serinePubChem0.9105.093
polyglycinePubChem0.975.0666
NAD+PubChem0.9663.425
adenosine diphosphatePubChem0.9427.201
dihydronicotinamide formycin dinucleotidePubChem0.9665.441
pemetrexedPubChem0.897427.411
uracilPubChem0.896112.087
dCMPPubChem0.878307.197
5-methyltetrahydrofolatePubChem0.878459.456
5,10-dideaza-5,6,7,8-tetrahydrofolic acidPubChem0.864443.453
COL-3PubChem0.863436.527
5-nitro-2'-deoxyuridine 5'-monophosphatePubChem0.854353.179
thyminePubChem0.844126.113
trimethoprimPubChem0.842290.318
methyltetrahydrofolatePubChem0.841459.456
hypoxanthinePubChem0.828136.111
thymidinePubChem0.826242.229
sulfatePubChem0.82596.0626
5-fluorouracilPubChem0.82130.077
phosphatePubChem0.80796.9872
hydron diphosphatePubChem0.799391.981
hydron sulfatePubChem0.798196.157
ZD9331PubChem0.796532.526
CHEMBL25889PubChem0.796476.481
2-mercaptoethanolPubChem0.79578.1334
5-fluorouridine monophosphatePubChem0.794342.172
CHEBI:189760PubChem0.788418.511
CHEBI:382399PubChem0.788448.537
CHEBI:398477PubChem0.788753.84
CHEBI:383146PubChem0.788427.52
CHEBI:398500PubChem0.788649.691
CHEBI:383152PubChem0.788451.475
CHEBI:189721PubChem0.788511.516
S-(2-hydroxyethylmercapto)-L-cysteinePubChem0.788197.276
CHEBI:382596PubChem0.788434.511
CHEBI:398501PubChem0.788619.708
DB02301PubChem0.788455.424
CHEBI:382801PubChem0.788358.436
CHEBI:398502PubChem0.788646.69
CHEBI:398516PubChem0.788753.84
CHEBI:190633PubChem0.788443.518
F-dUMPPubChem0.786326.172
CHEBI:383127PubChem0.786462.455
TCMDC-137371PubChem0.78248.711
CHEMBL56662PubChem0.778426.535
CHEBI:372820PubChem0.778285.324
Ag85PubChem0.776482.554
A156PubChem0.773437.272
CHEBI:373737PubChem0.769422.52
1ci7PubChem0.764477.469
CHEBI:373807PubChem0.764297.375
CHEBI:383187PubChem0.764462.564
MR20PubChem0.76413.379
dithiothreitolPubChem0.76154.251
CHEBI:373738PubChem0.76327.358
CHEBI:373091PubChem0.76313.374
CHEBI:373090PubChem0.76351.346
CHEBI:372445PubChem0.759283.348
pyrimidine ringPubChem0.75880.088
tetrahydrohomofolatePubChem0.756459.456
CHEBI:116149PubChem0.755342.627
CHEBI:105883PubChem0.752427.518
formatePubChem0.74445.0174
CHEBI:373190PubChem0.744284.336
CHEBI:383215PubChem0.736435.562
N(4)-hydroxy-dCMPPubChem0.736323.197
10-methyl-5,8-dideazafolatePubChem0.728453.448
1,2-naphthalein derivative, 2PubChem0.726368.381
glycerolPubChem0.72592.0938
potassiumPubChem0.72539.0983
LY-231514PubChem0.724427.411
N,O-Didansyl-L-tyrosinePubChem0.724647.761
chlorasquinPubChem0.723458.855
20CPubChem0.718297.262
dGMPPubChem0.717347.221
dithioerythritolPubChem0.717154.251
CHEBI:190634PubChem0.716371.356
5-fluorouridinePubChem0.715262.192
2'-deoxyuridine-5'-monophosphatePubChem0.709308.182
1f4ePubChem0.708269.317
N-tosyl-L-prolinePubChem0.708269.317
DB02899PubChem0.708193.221
threo-1,4-dimercapto-2,3-butanediolPubChem0.708154.251
DB03038PubChem0.708451.439
bromophenolPubChem0.708173.007
C15999PubChem0.708165.211
2'-5'dideoxyuridinePubChem0.708212.203
DB03818PubChem0.708328.45
DB02223PubChem0.708814.753
LY341770PubChem0.708451.439
bicarbonatePubChem0.70862.0248
TP3PubChem0.708428.414
TP4PubChem0.708499.492
DB04696PubChem0.708560.619
LydPubChem0.708397.428
CHEBI:165176PubChem0.708864.811
methionine sulfoxidePubChem0.708165.211
15CPubChem0.705279.29
DB02800PubChem0.705473.439
potassium hydridePubChem0.70540.1062
c16PubChem0.705262.263
14cPubChem0.705272.686
(2S)-2-[[4-[[(6S)-2-amino-4-keto-5-methylol-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]glutaPubChem0.705473.439
7C1PubChem0.705279.293
DB07507PubChem0.705329.349