SInCRe - Rv2870c

Tuberculist information

Gene name	dxr
Protein function	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomerase)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	3181.77
Molecular mass(da)	42821.4
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 413

	  		  	1    VTNSTDGRADGRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ   60
			  	61   TGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAALKTG  120
			  	121  ARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPDEVAKLVLTASGGP  180
			  	181  FRGWSAADLEHVTPEQAGAHPTWSMGPMNTLNSASLVNKGLEVIETHLLFGIPYDRIDVV  240
			  	241  VHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEP  300
			  	301  LDTDVFPAVELARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQ  360
			  	361  WAVEPATVDDVLDAQRWARERAQRAVSGMASVAIASTAKPGAAGRHASTLERS

Known structures in the PDB

	PDB ID	2C82
	Total residue count	826
	Number of chains	2
	Method	X-RAY
	Resolution	1.9

	PDB ID	2JCV
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.2

	PDB ID	2JCX
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.1

	PDB ID	2JCY
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.35

	PDB ID	2JD0
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.3

	PDB ID	2JD1
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2

	PDB ID	2JD2
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.15

	PDB ID	2Y1C
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	1.9

	PDB ID	2Y1D
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.05

	PDB ID	2Y1E
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	1.65

	PDB ID	2Y1F
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	1.96

	PDB ID	2Y1G
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	1.95

	PDB ID	3RAS
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.55

	PDB ID	3ZHX
	Total residue count	794
	Number of chains	2
	Method	X-RAY
	Resolution	2

	PDB ID	3ZHY
	Total residue count	794
	Number of chains	2
	Method	X-RAY
	Resolution	2.3

	PDB ID	3ZHZ
	Total residue count	794
	Number of chains	2
	Method	X-RAY
	Resolution	2.25

	PDB ID	3ZI0
	Total residue count	794
	Number of chains	2
	Method	X-RAY
	Resolution	1.9

	PDB ID	4A03
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	1.65

	PDB ID	4AIC
	Total residue count	796
	Number of chains	2
	Method	X-RAY
	Resolution	2.05

	PDB ID	4OOE
	Total residue count	1616
	Number of chains	4
	Method	X-RAY
	Resolution	1.83

	PDB ID	4OOF
	Total residue count	806
	Number of chains	2
	Method	X-RAY
	Resolution	2.3

Number of amino acids : 413

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
DXP_reductoisom	PF02670	15-135
DXP_redisom_C	PF08436	147-230
DXPR_C	PF13288	262-382

Mtb Structural Proteome models

Model Number	1
Model name	Rv2870c_2jd1_A
Template	2JD1 APDB CREDO
Template coverage	11_389
Template Identity(%)	100.0
Model coverage(%)	91.5
Normalized DOPE score	-1.704

Model Number	2
Model name	Rv2870c
Template	2C82 APDB CREDO
Template coverage	11_389
Template Identity(%)	100.0
Model coverage(%)	91.5
Normalized DOPE score	-1.338

Structure Models from Chopin

Model Number	1
Profile	c.2.1.3 Click for model details
zscore	22.76
Residue begin	15
Residue end	128

Binding pockets

STRING

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

Protein interacting with Rv2870c	Gene name	Confidence Score
Rv2682c	dxs1	0.999
Rv2682c	dxs1	0.999
Rv2682c	dxs1	0.999
Rv2868c	gcpE	0.999
Rv3379c	dxs2	0.998
Rv3379c	dxs2	0.998
Rv3379c	dxs2	0.998
Rv3582c	ispD	0.992
Rv3581c	ispF	0.988
Rv2869c	rip	0.981
Rv3382c	lytB1	0.98
Rv1110	lytB2	0.974
Rv2361c	Rv2361c	0.948
Rv1086	Rv1086	0.947
Rv2883c	pyrH	0.932
Rv2882c	frr	0.93
Rv2555c	alaS	0.907
Rv2555c	alaS	0.907
Rv2555c	alaS	0.907
Rv2881c	cdsA	0.902
Rv2678c	hemE	0.902

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2870c_2jd1_A	3	1lhv_NOG_A_301 PDB CREDO	0.627	0.148	0.608	0.002
Rv2870c_2jd1_A	3	3q70_RIT_A_2001 PDB CREDO	0.659	0.116	0.601	0.002
Rv2870c_2jd1_A	3	3tne_RIT_A_401 PDB CREDO	0.599	0.180	0.599	0.002
Rv2870c_2jd1_A	3	3ut5_LOC_D_502 PDB CREDO	0.597	0.183	0.597	0.002
Rv2870c_2jd1_A	3	3so9_017_A_100 PDB CREDO	0.634	0.141	0.596	0.002
Rv2870c_2jd1_A	3	3tkd_CYZ_A_266 PDB CREDO	0.583	0.200	0.583	0.003
Rv2870c_2jd1_A	3	3tne_RIT_B_401 PDB CREDO	0.582	0.201	0.582	0.003
Rv2870c_2jd1_A	3	1jg2_ADN_A_500 PDB CREDO	0.703	0.079	0.576	0.003
Rv2870c_2jd1_A	3	3tkd_CYZ_B_267 PDB CREDO	0.610	0.168	0.573	0.003
Rv2870c_2jd1_A	3	3ut5_LOC_B_502 PDB CREDO	0.606	0.172	0.569	0.004
Rv2870c_2jd1_A	3	1sa1_POD_D_701 PDB CREDO	0.622	0.154	0.567	0.004
Rv2870c_2jd1_A	3	2nni_MTK_A_501 PDB CREDO	0.658	0.117	0.565	0.004
Rv2870c_2jd1_A	3	1uwh_BAX_B_1723 PDB CREDO	0.601	0.178	0.565	0.004
Rv2870c_2jd1_A	3	1uwh_BAX_A_1723 PDB CREDO	0.600	0.179	0.564	0.004
Rv2870c_2jd1_A	3	3spk_TPV_A_100 PDB CREDO	0.637	0.138	0.559	0.004
Rv2870c_2jd1_A	3	3d91_REM_B_350 PDB CREDO	0.628	0.147	0.556	0.005
Rv2870c_2jd1_A	3	3spk_TPV_B_100 PDB CREDO	0.647	0.128	0.556	0.005
Rv2870c_2jd1_A	3	3d91_REM_A_350 PDB CREDO	0.628	0.147	0.556	0.005
Rv2870c_2jd1_A	3	1sa1_POD_B_700 PDB CREDO	0.625	0.150	0.554	0.005
Rv2870c_2jd1_A	3	2y6o_1N1_A_1892 PDB CREDO	0.564	0.224	0.547	0.005
Rv2870c_2jd1_A	3	1jg3_ADN_A_500 PDB CREDO	0.739	0.054	0.545	0.005
Rv2870c_2jd1_A	3	3bbt_FMM_D_91 PDB CREDO	0.639	0.136	0.542	0.006
Rv2870c_2jd1_A	3	3e22_LOC_D_700 PDB CREDO	0.541	0.257	0.541	0.006
Rv2870c_2jd1_A	3	3ri5_IVM_C_350 PDB CREDO	0.705	0.077	0.539	0.006
Rv2870c_2jd1_A	3	3ria_IVM_C_349 PDB CREDO	0.704	0.078	0.538	0.006
Rv2870c_2jd1_A	3	3rif_IVM_D_402 PDB CREDO	0.704	0.078	0.538	0.006
Rv2870c_2jd1_A	3	3e22_LOC_B_700 PDB CREDO	0.537	0.263	0.537	0.006
Rv2870c_2jd1_A	3	3rif_IVM_A_402 PDB CREDO	0.703	0.079	0.537	0.006
Rv2870c_2jd1_A	3	3rif_IVM_B_403 PDB CREDO	0.701	0.080	0.536	0.006
Rv2870c_2jd1_A	3	2ito_IRE_A_2020 PDB CREDO	0.776	0.035	0.530	0.007
Rv2870c_2jd1_A	3	1uwj_BAX_B_1723 PDB CREDO	0.599	0.181	0.530	0.007
Rv2870c_2jd1_A	3	3rif_IVM_A_403 PDB CREDO	0.694	0.086	0.530	0.007
Rv2870c_2jd1_A	3	1t7j_478_A_200 PDB CREDO	0.558	0.233	0.524	0.008
Rv2870c_2jd1_A	3	1hwi_115_D_3 PDB CREDO	0.524	0.282	0.524	0.008
Rv2870c_2jd1_A	3	2oax_SNL_B_2001 PDB CREDO	0.524	0.282	0.524	0.008
Rv2870c_2jd1_A	3	2fum_MIX_D_3539 PDB CREDO	0.617	0.160	0.523	0.008
Rv2870c_2jd1_A	3	2oax_SNL_C_3001 PDB CREDO	0.521	0.286	0.521	0.008
Rv2870c_2jd1_A	3	1uwj_BAX_A_1723 PDB CREDO	0.641	0.133	0.520	0.008
Rv2870c_2jd1_A	3	1hwi_115_B_1 PDB CREDO	0.520	0.288	0.520	0.008
Rv2870c_2jd1_A	3	3vhu_SNL_A_1001 PDB CREDO	0.518	0.290	0.518	0.008
Rv2870c_2jd1_A	3	2ab2_SNL_B_503 PDB CREDO	0.518	0.291	0.518	0.008
Rv2870c_2jd1_A	3	2ab2_SNL_A_502 PDB CREDO	0.516	0.293	0.516	0.009
Rv2870c_2jd1_A	3	1n49_RIT_D_401 PDB CREDO	0.619	0.157	0.516	0.009
Rv2870c_2jd1_A	3	1z2b_VLB_C_800 PDB CREDO	0.565	0.223	0.515	0.009
Rv2870c_2jd1_A	3	1lhu_EST_A_301 PDB CREDO	0.648	0.127	0.513	0.009
Rv2870c_2jd1_A	3	3ri5_IVM_B_349 PDB CREDO	0.747	0.050	0.510	0.009
Rv2870c_2jd1_A	3	3rhw_IVM_B_348 PDB CREDO	0.746	0.050	0.510	0.009
Rv2870c_2jd1_A	3	3rhw_IVM_B_349 PDB CREDO	0.744	0.051	0.508	0.010
Rv2870c_2jd1_A	3	3ria_IVM_A_348 PDB CREDO	0.744	0.051	0.508	0.010
Rv2870c_2jd1_A	3	3rhw_IVM_D_348 PDB CREDO	0.743	0.052	0.508	0.010
Rv2870c_2jd1_A	3	3rhw_IVM_D_349 PDB CREDO	0.743	0.052	0.508	0.010
Rv2870c_2jd1_A	3	3ri5_IVM_A_349 PDB CREDO	0.743	0.052	0.508	0.010
Rv2870c_2jd1_A	3	3ri5_IVM_D_349 PDB CREDO	0.743	0.052	0.508	0.010
Rv2870c_2jd1_A	3	3ria_IVM_E_348 PDB CREDO	0.742	0.052	0.507	0.010
Rv2870c_2jd1_A	3	3ria_IVM_C_350 PDB CREDO	0.741	0.053	0.506	0.010
Rv2870c_2jd1_A	3	3rif_IVM_E_402 PDB CREDO	0.739	0.054	0.505	0.010
Rv2870c_2jd1_A	3	3v5w_8PR_A_701 PDB CREDO	0.539	0.260	0.505	0.010
Rv2870c_2jd1_A	3	1jg3_ADN_B_550 PDB CREDO	0.766	0.039	0.504	0.010
Rv2870c_2jd1_A	3	3rhw_IVM_A_348 PDB CREDO	0.737	0.056	0.503	0.010
Rv2870c_2jd1_A	3	3ria_IVM_E_349 PDB CREDO	0.737	0.056	0.503	0.010
Rv2870c_2jd1_A	3	1hwl_FBI_B_1 PDB CREDO	0.551	0.242	0.502	0.011
Rv2870c_2jd1_A	3	1hwl_FBI_D_3 PDB CREDO	0.550	0.244	0.502	0.011
Rv2870c_2jd1_A	3	1hwi_115_A_2 PDB CREDO	0.552	0.241	0.501	0.011
Rv2870c_2jd1_A	3	3pww_ROC_A_1001 PDB CREDO	0.707	0.075	0.500	0.011

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
CHEMBL1208368	IC50 = 41 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1208368	Inhibition = 78 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1208374	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1615245	Ki = 1.6 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1615246	Ki = 3.2 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1615247	Ki = 6.9 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1651838	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1651840	Ki = 6.8 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1651841	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1741437	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL179801	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801638	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801639	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801640	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801641	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801642	Ki = 12.4 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801643	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801644	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801645	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801646	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801647	Ki = 32.7 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801648	Ki = 6.9 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801649	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801650	Ki = 45.2 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801651	Ki = 17.3 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801652	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801653	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801654	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801655	Ki = 50.7 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801656	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801657	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801658	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801659	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801660	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801805	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801806	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801807	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801808	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801809	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801810	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1801811	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL1823388	Inhibition = 0 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823389	IC50 > 100 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823389	Inhibition = 36 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823390	Inhibition = 29 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823391	Inhibition = 0 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823392	Inhibition = 13 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823393	Inhibition = 41 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823393	IC50 = 151 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823394	Inhibition = 23 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823395	Inhibition = 8 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823396	Inhibition = 0 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823397	Inhibition = 7 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823398	Inhibition = 11 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823399	Inhibition = 11 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823400	Inhibition = 61 %	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate at 100 uM measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL1823400	IC50 = 53 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL203125	IC50 = 0.08 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL203125	Ki = 0.14 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL203125	IC50 = 80 nM	Inhibition of Mycobacterium tuberculosis DXR assessed as NADPH-dependent conversion of 1-deoxy-D-xylulose 5-phosphate to 2-C-methyl-D-erythritol 4-phosphate by spectrophotometric method	http://www.ncbi.nlm.nih.gov/pubmed/17491006
CHEMBL203125	IC50 = 80 nM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and Mn2+ as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL204106	Ki = 1.2 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL204107	Ki = 1.5 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL205338	Ki = 0.13 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL205338	IC50 = 0.16 uM	Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis	http://www.ncbi.nlm.nih.gov/pubmed/21824775
CHEMBL291727	Ki = 32.7 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL299737	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL54714	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL574580	Ki = 21.8 uM	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155
CHEMBL72628	Not Active	Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor at 100 uM preincubated for 10 mins	http://www.ncbi.nlm.nih.gov/pubmed/21561155

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Tyrosine-protein kinase BTK 1B55	PharmMapper	0 hydroph + 9 HB + 3 pos/neg + 0 arom	Link
Phenylethanolamine N-methyltransferase 1YZ3	PharmMapper	2 hydroph + 9 HB + 0 pos/neg + 0 arom	Link
Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 1 1NST	PharmMapper	0 hydroph + 6 HB + 2 pos/neg + 1 arom	Link
Sulfotransferase family cytosolic 2B member 1 1Q1Z	PharmMapper	0 hydroph + 8 HB + 2 pos/neg + 0 arom	Link
Neprilysin 1R1H	PharmMapper	3 hydroph + 5 HB + 2 pos/neg + 0 arom	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
fosmidomycinPubChem	0.998	183.1
1-deoxy-D-xylulose 5-phosphatePubChem	0.998	214.11
manganesePubChem	0.988	54.938
sulfatePubChem	0.979	96.0626
NADP(H)PubChem	0.979	745.421
2-C-methyl-D-erythritol-4-phosphatePubChem	0.975	216.126
phosphonicPubChem	0.969	243.239
hydron sulfatePubChem	0.967	196.157
isopentenyl diphosphatePubChem	0.934	246.092
mevalonatePubChem	0.932	148.157
magnesiumPubChem	0.929	24.305
2-C-methylerythritolPubChem	0.905	136.146
Chebi:17764PubChem	0.9	216.126
xylulosePubChem	0.878	150.13
ribulosePubChem	0.848	150.13
phosphatePubChem	0.778	96.9872
cetyltrimethylammonium bromidePubChem	0.751	284.543
selenomethioninePubChem	0.738	196.106
chlorhexidinePubChem	0.732	505.447
cobaltPubChem	0.715	117.866
acetatePubChem	0.709	59.044
FR900098PubChem	0.7	197.126
dimethylallyl diphosphatePubChem	0.7	246.092