SInCRe - Rv1885c

Tuberculist information

Gene name	Rv1885c
Protein function	Chorismate mutase
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	2134.27
Molecular mass(da)	21926.8
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 199

	  		  	1    LLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERLEVADPVAAFK   60
			  	61   WRAQLPIEDSGRVEQQLAKLGEDARSQHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNP  120
			  	121  ASAPPEPPDLSASRSAIDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSL  180
			  	181  YQRALTTATQSYCQALPPA

Known structures in the PDB

	PDB ID	2AO2
	Total residue count	495
	Number of chains	3
	Method	X-RAY
	Resolution	2.07

	PDB ID	2F6L
	Total residue count	332
	Number of chains	2
	Method	X-RAY
	Resolution	1.7

	PDB ID	2FP1
	Total residue count	332
	Number of chains	2
	Method	X-RAY
	Resolution	1.55

	PDB ID	2FP2
	Total residue count	332
	Number of chains	2
	Method	X-RAY
	Resolution	1.64

Number of amino acids : 199

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
CM_2	PF01817	32-112

Mtb Structural Proteome models

Model Number	1
Model name	Rv1885c_2fp1_A
Template	2FP1 APDB CREDO
Template coverage	35_199
Template Identity(%)	100.0
Model coverage(%)	82.4
Normalized DOPE score	-2.441

Model Number	2
Model name	Rv1885c
Template	2FP1 APDB CREDO
Template coverage	39_199
Template Identity(%)	100.0
Model coverage(%)	80.4
Normalized DOPE score	-2.076

Structure Models from Chopin

Model Number	1
Profile	a.130.1.4 Click for model details
zscore	30.2
Residue begin	36
Residue end	199

Binding pockets

STRING

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

Protein interacting with Rv1885c	Gene name	Confidence Score
Rv3838c	pheA	0.986
Rv3838c	pheA	0.986
Rv3754	tyrA	0.983
Rv1884c	rpfC	0.948
Rv1609	trpE	0.945
Rv1609	trpE	0.945
Rv1882c	Rv1882c	0.934
Rv2540c	aroF	0.931
Rv1881c	lppE	0.913

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv1885c_2fp1_A	1	1hwl_FBI_B_1 PDB CREDO	0.657	0.118	0.657	0.001
Rv1885c_2fp1_A	1	1hwl_FBI_D_3 PDB CREDO	0.657	0.118	0.657	0.001
Rv1885c_2fp1_A	1	1hwl_FBI_C_4 PDB CREDO	0.651	0.124	0.651	0.001
Rv1885c_2fp1_A	1	1hwl_FBI_A_2 PDB CREDO	0.650	0.124	0.650	0.001
Rv1885c_2fp1_A	1	1hwk_117_B_1 PDB CREDO	0.698	0.082	0.639	0.001
Rv1885c_2fp1_A	1	1hwk_117_C_4 PDB CREDO	0.658	0.117	0.639	0.001
Rv1885c_2fp1_A	1	1hwk_117_A_2 PDB CREDO	0.657	0.118	0.637	0.001
Rv1885c_2fp1_A	1	1hwi_115_D_3 PDB CREDO	0.696	0.084	0.635	0.001
Rv1885c_2fp1_A	1	1hwk_117_D_3 PDB CREDO	0.652	0.123	0.632	0.001
Rv1885c_2fp1_A	1	1hwi_115_B_1 PDB CREDO	0.691	0.087	0.630	0.001
Rv1885c_2fp1_A	1	1hwi_115_A_2 PDB CREDO	0.714	0.070	0.591	0.002
Rv1885c_2fp1_A	1	1sa1_POD_B_700 PDB CREDO	0.603	0.176	0.585	0.003
Rv1885c_2fp1_A	1	3ut5_LOC_B_502 PDB CREDO	0.597	0.183	0.579	0.003
Rv1885c_2fp1_A	1	1sa1_POD_D_701 PDB CREDO	0.577	0.208	0.577	0.003
Rv1885c_2fp1_A	1	1uob_PNN_A_1311 PDB CREDO	0.577	0.208	0.577	0.003
Rv1885c_2fp1_A	1	3spk_TPV_B_100 PDB CREDO	0.611	0.166	0.576	0.003
Rv1885c_2fp1_A	1	4asd_BAX_A_1500 PDB CREDO	0.583	0.199	0.566	0.004
Rv1885c_2fp1_A	1	1uwj_BAX_A_1723 PDB CREDO	0.635	0.140	0.565	0.004
Rv1885c_2fp1_A	1	3ut5_LOC_D_502 PDB CREDO	0.619	0.157	0.564	0.004
Rv1885c_2fp1_A	1	1uwj_BAX_B_1723 PDB CREDO	0.577	0.207	0.560	0.004
Rv1885c_2fp1_A	1	3tkd_CYZ_B_267 PDB CREDO	0.575	0.210	0.558	0.004
Rv1885c_2fp1_A	1	1uwh_BAX_A_1723 PDB CREDO	0.567	0.220	0.550	0.005
Rv1885c_2fp1_A	1	2y6o_1N1_A_1892 PDB CREDO	0.623	0.152	0.550	0.005
Rv1885c_2fp1_A	1	1uwh_BAX_B_1723 PDB CREDO	0.567	0.221	0.550	0.005
Rv1885c_2fp1_A	1	3gcs_BAX_A_401 PDB CREDO	0.565	0.223	0.549	0.005
Rv1885c_2fp1_A	1	3tne_RIT_A_401 PDB CREDO	0.594	0.187	0.541	0.006
Rv1885c_2fp1_A	1	3spk_TPV_A_100 PDB CREDO	0.676	0.101	0.541	0.006
Rv1885c_2fp1_A	1	1xkk_FMM_A_91 PDB CREDO	0.735	0.057	0.541	0.006
Rv1885c_2fp1_A	1	3hec_STI_A_1 PDB CREDO	0.590	0.191	0.538	0.006
Rv1885c_2fp1_A	1	3tkd_CYZ_A_266 PDB CREDO	0.584	0.198	0.533	0.007
Rv1885c_2fp1_A	1	3e22_LOC_B_700 PDB CREDO	0.581	0.202	0.530	0.007
Rv1885c_2fp1_A	1	3heg_BAX_A_1 PDB CREDO	0.529	0.274	0.529	0.007
Rv1885c_2fp1_A	1	1t46_STI_A_3 PDB CREDO	0.682	0.095	0.529	0.007
Rv1885c_2fp1_A	1	1hwi_115_C_4 PDB CREDO	0.707	0.076	0.528	0.007
Rv1885c_2fp1_A	1	3e22_LOC_D_700 PDB CREDO	0.577	0.208	0.526	0.007
Rv1885c_2fp1_A	1	3tne_RIT_B_401 PDB CREDO	0.577	0.208	0.526	0.007
Rv1885c_2fp1_A	1	3frq_ERY_B_195 PDB CREDO	0.573	0.213	0.522	0.008
Rv1885c_2fp1_A	1	3frq_ERY_A_195 PDB CREDO	0.549	0.245	0.517	0.008
Rv1885c_2fp1_A	1	2nni_MTK_A_501 PDB CREDO	0.544	0.253	0.512	0.009
Rv1885c_2fp1_A	1	1n49_RIT_D_401 PDB CREDO	0.558	0.233	0.511	0.009
Rv1885c_2fp1_A	1	3so9_017_A_100 PDB CREDO	0.522	0.285	0.506	0.010
Rv1885c_2fp1_A	1	3oez_STI_B_601 PDB CREDO	0.554	0.239	0.505	0.010
Rv1885c_2fp1_A	1	1jg2_ADN_A_500 PDB CREDO	0.672	0.104	0.502	0.011
Rv1885c_2fp1_A	1	2hyy_STI_B_600 PDB CREDO	0.502	0.316	0.502	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
CHEMBL1945934	Inhibition = 31 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945935	Inhibition = 35 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945936	Inhibition = 36 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945937	Inhibition = 42 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945938	IC50 = 19.74 uM	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945938	Inhibition = 64 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945938	Dose-dependent effect	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945939	Inhibition = 35 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945940	Inhibition = 45 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945941	Inhibition = 31 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945942	Inhibition = 21 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL1945943	Inhibition = 27 %	Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate at 50 uM after 5 mins by Spectrophotometry	http://www.ncbi.nlm.nih.gov/pubmed/22316553
CHEMBL232427	Ki = 17.71 uM	Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain	http://www.ncbi.nlm.nih.gov/pubmed/17418569
CHEMBL232622	Ki = 21.1 uM	Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain	http://www.ncbi.nlm.nih.gov/pubmed/17418569
CHEMBL242816	Ki = 28.8 uM	Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain	http://www.ncbi.nlm.nih.gov/pubmed/17418569
CHEMBL396982	Ki = 5.7 uM	Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain	http://www.ncbi.nlm.nih.gov/pubmed/17418569

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Peptidyl-prolyl cis-trans isomerase FKBP1A 1BL4	PharmMapper	5 hydroph + 4 HB + 0 pos/neg + 0 arom	Link
GTPase HRas 1P2S	PharmMapper	0 hydroph + 14 HB + 1 pos/neg + 0 arom	Link
Peptidyl-prolyl cis-trans isomerase FKBP1A 1BL4	PharmMapper	5 hydroph + 4 HB + 0 pos/neg + 0 arom	Link
Androgen receptor 1GS4	PharmMapper	5 hydroph + 3 HB + 0 pos/neg + 0 arom	Link
Thymidylate kinase 1E9D	PharmMapper	1 hydroph + 7 HB + 2 pos/neg + 0 arom	Link
Apoptosis regulator Bcl-X	SEA	E_value = 8.15e-17 & MaxTC = 0.38	Link
Voltage-gated N-type calcium channel alpha-1B subunit	SEA	E_value = 1.18e-14 & MaxTC = 0.38	Link
Calpain 1	SEA	E_value = 9.27e-12 & MaxTC = 0.37	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
endo-oxabicyclicPubChem	0.979	228.199
1FigPubChem	0.979	228.199
chorismatePubChem	0.971	226.183
prephenatePubChem	0.961	226.183
sulfatePubChem	0.91	96.0626
Pb2+PubChem	0.9	207.2
hydron sulfatePubChem	0.9	196.157
L-tryptophanPubChem	0.9	204.225