SInCRe - Rv2977c

Tuberculist information

Gene name	thiL
Protein function	Probable thiamine-monophosphate kinase ThiL (thiamine-phosphate kinase)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	3332.79
Molecular mass(da)	34298.5
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 333

	  		  	1    VTTKDHSLATESPTLQQLGEFAVIDRLVRGRRQPATVLLGPGDDAALVSAGDGRTVVSTD   60
			  	61   MLVQDSHFRLDWSTPQDVGRKAIAQNAADIEAMGARATAFVVGFGAPAETPAAQASALVD  120
			  	121  GMWEEAGRIGAGIVGGDLVSCRQWVVSVTAIGDLDGRAPVLRSGAKAGSVLAVVGELGRS  180
			  	181  AAGYALWCNGIEDFAELRRRHLVPQPPYGHGAAAAAVGAQAMIDVSDGLLADLRHIAEAS  240
			  	241  GVRIDLSAAALAADRDALTAAATALGTDPWPWVLSGGEDHALVACFVGPVPAGWRTIGRV  300
			  	301  LDGPARVLVDGEEWTGYAGWQSFGEPDNQGSLG

Known structures in the PDB

No Known structures

Number of amino acids : 333

Domains assigned based on sequence.

Mtb Structural proteome models

CHOPIN models

Profile-based domain assignment

Structural/Functional domain family	Pfam acc.no./SCOP ID	Domain Region
AIRS	PF00586	42-138
AIRS_C	PF02769	166-278

Mtb Structural Proteome models

Model Number	1
Model name	Rv2977c
Template	1VQV APDB CREDO
Template coverage	3_300
Template Identity(%)	29.0
Model coverage(%)	90.4
Normalized DOPE score	0.077

Structure Models from Chopin

Model Number	1
Profile	d.139.1.1, d.79.4.1 - 3.30.1330.10, 3.90.650.10 Click for model details
zscore	34.97
Residue begin	11
Residue end	323

Model Number	2
Profile	3.30.1330.10 Click for model details
zscore	21.42
Residue begin	42
Residue end	138

Model Number	3
Profile	3.30.1330.10 Click for model details
zscore	20.78
Residue begin	6
Residue end	161

Model Number	4
Profile	3.90.650.10 Click for model details
zscore	14.78
Residue begin	160
Residue end	323

Model Number	5
Profile	d.139.1.1 Click for model details
zscore	12.92
Residue begin	166
Residue end	278

Binding pockets

STRING

Cytoscape Web will replace the contents of this div with protein-protein interaction network.

Protein interacting with Rv2977c	Gene name	Confidence Score
Rv0414c	thiE	0.995
Rv0422c	thiD	0.986
Rv1416	ribH	0.934
Rv1409	ribG	0.924
Rv1409	ribG	0.924
Rv3420c	rimI	0.912
Rv2533c	nusB	0.906

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

Name	Affinity	Assay description	DOI
CDD-1152231	None	None	None
CDD-1419971	None	None	None
CDD-1419975	None	None	None
CDD-1419977	None	None	None
CDD-1419978	None	None	None
CDD-1419979	None	None	None
CDD-1419980	None	None	None
CDD-1419981	None	None	None
CDD-1419982	None	None	None
CDD-1419983	None	None	None
CDD-1419984	None	None	None
CDD-1419985	None	None	None
CDD-1419986	None	None	None
CDD-1419987	None	None	None
CDD-1419988	None	None	None
CDD-1419989	None	None	None
CDD-1419990	None	None	None
CDD-1419991	None	None	None
CDD-1419992	None	None	None
CDD-1419993	None	None	None
CDD-1419997	None	None	None
CDD-241997	None	None	None
CDD-273	None	None	None
CDD-279309	None	None	None
CDD-303363	None	None	None
CDD-335	None	None	None
CDD-342069	None	None	None
CDD-342204	None	None	None
CDD-342285	None	None	None
CDD-342408	None	None	None
CDD-342683	None	None	None
CDD-342816	None	None	None
CDD-343079	None	None	None
CDD-343091	None	None	None
CDD-343125	None	None	None
CDD-343126	None	None	None
CDD-343151	None	None	None
CDD-343153	None	None	None
CDD-343154	None	None	None
CDD-343258	None	None	None
CDD-343261	None	None	None
CDD-343262	None	None	None
CDD-343265	None	None	None
CDD-343318	None	None	None
CDD-343319	None	None	None
CDD-343321	None	None	None
CDD-343401	None	None	None
CDD-343402	None	None	None
CDD-343404	None	None	None
CDD-343405	None	None	None
CDD-343408	None	None	None
CDD-343474	None	None	None
CDD-343475	None	None	None
CDD-343477	None	None	None
CDD-343479	None	None	None
CDD-343521	None	None	None
CDD-343525	None	None	None
CDD-343561	None	None	None
CDD-343667	None	None	None
CDD-343765	None	None	None
CDD-343789	None	None	None
CDD-343802	None	None	None
CDD-343810	None	None	None
CDD-343838	None	None	None
CDD-343840	None	None	None
CDD-343871	None	None	None
CDD-343880	None	None	None
CDD-343895	None	None	None
CDD-343897	None	None	None
CDD-343903	None	None	None
CDD-343927	None	None	None
CDD-343993	None	None	None
CDD-343993	None	None	None
CDD-344007	None	None	None
CDD-344063	None	None	None
CDD-344084	None	None	None
CDD-344104	None	None	None
CDD-344114	None	None	None
CDD-344132	None	None	None
CDD-344333	None	None	None
CDD-344333	None	None	None
CDD-344334	None	None	None
CDD-344358	None	None	None
CDD-344362	None	None	None
CDD-344370	None	None	None
CDD-344375	None	None	None
CDD-344507	None	None	None
CDD-344522	None	None	None
CDD-344526	None	None	None
CDD-344700	None	None	None
CDD-344701	None	None	None
CDD-344831	None	None	None
CDD-344832	None	None	None
CDD-344899	None	None	None
CDD-344994	None	None	None
CDD-344995	None	None	None
CDD-344998	None	None	None
CDD-345097	None	None	None
CDD-345098	None	None	None
CDD-345186	None	None	None
CDD-345186	None	None	None
CDD-44441	None	None	None
CDD-45665	None	None	None
CDD-45677	None	None	None
CDD-47925	None	None	None
CDD-698	None	None	None
CDD-728	None	None	None
CDD-740	None	None	None
CDD-786	None	None	None

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Pyruvate kinase isozymes R/L 1LIY	PharmMapper	0 hydroph + 8 HB + 2 pos/neg + 0 arom	Link
Pyruvate kinase isozymes R/L 1LIU	PharmMapper	0 hydroph + 7 HB + 2 pos/neg + 0 arom	Link
GTPase HRas 5P21	PharmMapper	0 hydroph + 13 HB + 2 pos/neg + 0 arom	Link
Sulfotransferase family cytosolic 2B member 1 1Q1Z	PharmMapper	0 hydroph + 8 HB + 2 pos/neg + 0 arom	Link
NONE 1HFV	PharmMapper	0 hydroph + 11 HB + 3 pos/neg + 0 arom	Link
Uridine phosphorylase	PASS	Pa = 0.974 & SM = CDD-1419993	Link
DNA synthesis	PASS	Pa = 0.923 & SM = CDD-1419993	Link
DNA directed DNA polymerase	PASS	Pa = 0.917 & SM = CDD-1419993	Link
Argininosuccinate synthase	PASS	Pa = 0.776 & SM = CDD-1419993	Link
Thymidine kinase	PASS	Pa = 0.758 & SM = CDD-1419993	Link
Thymidine Kinase Inhibitor	SEA	E_value = 7.6e-261 & MaxTC = 0.76	Link
deoxyuridine 5-triphosphate nucleotidohydrolase; mitochondrial; dUTP pyrophosphatase [-]	SEA	E_value = 6.64e-92 & MaxTC = 0.79	Link
DNA polymerase beta	SEA	E_value = 3.8e-76 & MaxTC = 0.8	Link
thymidine kinase 2; mitochondrial [-]	SEA	E_value = 1.72e-72 & MaxTC = 0.66	Link
Cytidine deaminase	SEA	E_value = 2.14e-60 & MaxTC = 0.53	Link
DNA-directed DNA polymerase [-]	SEA	E_value = 6.43e-52 & MaxTC = 0.56	Link
IL-8 Inhibitor	SEA	E_value = 1.16e-46 & MaxTC = 0.72	Link
DNA beta-glucosyltransferase [-]	SEA	E_value = 3.82e-45 & MaxTC = 0.55	Link
P2Y purinoceptor 6; ATP receptor [+]	SEA	E_value = 1.63e-44 & MaxTC = 0.84	Link
human simplex virus 1 thymidine kinase	SEA	E_value = 2.64e-39 & MaxTC = 0.43	Link
P2Y purinoceptor 2; ATP receptor [+]	SEA	E_value = 2.34e-32 & MaxTC = 0.62	Link
Thymidylate Synthetase Inhibitor	SEA	E_value = 1.83e-25 & MaxTC = 0.72	Link
DNA polymerase gamma catalytic subunit [-]	SEA	E_value = 5.7e-25 & MaxTC = 0.83	Link
DNA polymerase beta [-]	SEA	E_value = 5.7e-25 & MaxTC = 0.83	Link
Glutamate receptor ionotropic kainate 5	SEA	E_value = 1.09e-16 & MaxTC = 0.52	Link
uridine phosphorylase [-]	SEA	E_value = 1.82e-13 & MaxTC = 0.65	Link
P2Y purinoceptor 1 [+]	SEA	E_value = 1.09e-12 & MaxTC = 0.8	Link

Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.

Data not available

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
thiamine pyrophosphatePubChem	0.982	425.314
thiamine monophosphatePubChem	0.973	345.334
adenosine triphosphatePubChem	0.958	507.181
adenosine diphosphatePubChem	0.958	427.201
thiaminePubChem	0.944	265.355
pyrophosphatePubChem	0.9	177.975
H(+)PubChem	0.9	2.01588
protiumPubChem	0.9	2.01576
4-methyl-5-(beta-hydroxyethyl)thiazole phosphatePubChem	0.9	223.187
HMP-PPPubChem	0.9	299.115
deuteriumPubChem	0.9	2.01588
selenomethioninePubChem	0.733	196.106
SeMetPubChem	0.733	196.106