SInCRe - Rv3914

Tuberculist information

Gene name	trxC
Protein function	Thioredoxin TrxC (TRX) (MPT46)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	4402.73
Molecular mass(da)	12544.5
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 116

	  		  	1    MTDSEKSATIKVTDASFATDVLSSNKPVLVDFWATWCGPCKMVAPVLEEIATERATDLTV   60
			  	61   AKLDVDTNPETARNFQVVSIPTLILFKDGQPVKRIVGAKGKAALLRELSDVVPNLN

Known structures in the PDB

	PDB ID	2I1U
	Total residue count	121
	Number of chains	1
	Method	X-RAY
	Resolution	1.3

	PDB ID	2L4Q
	Total residue count	116
	Number of chains	1
	Method	NMR
	Resolution	N/A

	PDB ID	2L59
	Total residue count	116
	Number of chains	1
	Method	NMR
	Resolution	N/A

	PDB ID	3O6T
	Total residue count	472
	Number of chains	4
	Method	X-RAY
	Resolution	2.4

Number of amino acids : 116

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
Thioredoxin	PF00085	2-105

Mtb Structural Proteome models

Model Number	1
Model name	Rv3914_2i1u_A
Template	2I1U APDB CREDO
Template coverage	7_114
Template Identity(%)	100.0
Model coverage(%)	92.2
Normalized DOPE score	-2.197

Model Number	2
Model name	Rv3914
Template	1NSW APDB CREDO
Template coverage	1_104
Template Identity(%)	56.7
Model coverage(%)	89.7
Normalized DOPE score	-2.065

Structure Models from Chopin

Model Number	1
Profile	c.47.1.20 Click for model details
zscore	22.63
Residue begin	1
Residue end	116

Binding pockets

STRING

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

Protein interacting with Rv3914	Gene name	Confidence Score
Rv3913	trxB2	0.999
Rv3913	trxB2	0.999
Rv2428	ahpC	0.998
Rv0137c	msrA	0.992
Rv2392	cysH	0.986
Rv1932	tpx	0.982
Rv2674	msrB	0.972
Rv0350	dnaK	0.969
Rv1471	trxB1	0.945
Rv1436	gap	0.936
Rv2855	mtr	0.936
Rv2855	mtr	0.936
Rv2855	mtr	0.936
Rv1436	gap	0.936
Rv2678c	hemE	0.934
Rv1908c	katG	0.929
Rv0527	ccdA	0.928
Rv3846	sodA	0.927
Rv3846	sodA	0.927
Rv2007c	fdxA	0.918
Rv2521	bcp	0.918
Rv1848	ureA	0.915
Rv2391	sirA	0.908
Rv2391	sirA	0.908
Rv1438	tpi	0.902
Rv1023	eno	0.901
Rv1023	eno	0.901

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv3914_2i1u_A	1	3hec_STI_A_1 PDB CREDO	0.759	0.043	0.601	0.002
Rv3914_2i1u_A	1	3oht_1N1_B_1000 PDB CREDO	0.591	0.189	0.591	0.002
Rv3914_2i1u_A	1	3oez_STI_B_601 PDB CREDO	0.741	0.053	0.587	0.003
Rv3914_2i1u_A	1	3v5w_8PR_A_701 PDB CREDO	0.680	0.097	0.574	0.003
Rv3914_2i1u_A	1	2zva_1N1_A_513 PDB CREDO	0.716	0.069	0.572	0.003
Rv3914_2i1u_A	1	3erd_DES_B_800 PDB CREDO	0.590	0.191	0.570	0.004
Rv3914_2i1u_A	1	3gcs_BAX_A_401 PDB CREDO	0.810	0.021	0.568	0.004
Rv3914_2i1u_A	1	2xkw_P1B_B_1475 PDB CREDO	0.585	0.197	0.565	0.004
Rv3914_2i1u_A	1	1s9p_DES_D_600 PDB CREDO	0.562	0.227	0.562	0.004
Rv3914_2i1u_A	1	3lfa_1N1_A_361 PDB CREDO	0.791	0.028	0.559	0.004
Rv3914_2i1u_A	1	2fum_MIX_D_3539 PDB CREDO	0.598	0.181	0.558	0.004
Rv3914_2i1u_A	1	3g5d_1N1_B_1 PDB CREDO	0.664	0.111	0.551	0.005
Rv3914_2i1u_A	1	3oht_1N1_A_1000 PDB CREDO	0.614	0.163	0.550	0.005
Rv3914_2i1u_A	1	1s9p_DES_A_459 PDB CREDO	0.547	0.248	0.547	0.005
Rv3914_2i1u_A	1	3erd_DES_A_600 PDB CREDO	0.566	0.223	0.546	0.005
Rv3914_2i1u_A	1	3heg_BAX_A_1 PDB CREDO	0.755	0.045	0.545	0.005
Rv3914_2i1u_A	1	3qlg_1N1_A_601 PDB CREDO	0.655	0.120	0.544	0.006
Rv3914_2i1u_A	1	3g5d_1N1_A_1 PDB CREDO	0.653	0.121	0.543	0.006
Rv3914_2i1u_A	1	3spk_TPV_A_100 PDB CREDO	0.602	0.177	0.542	0.006
Rv3914_2i1u_A	1	2y6o_1N1_A_1892 PDB CREDO	0.658	0.117	0.538	0.006
Rv3914_2i1u_A	1	3qlg_1N1_B_601 PDB CREDO	0.647	0.127	0.538	0.006
Rv3914_2i1u_A	1	1kij_NOV_A_400 PDB CREDO	0.574	0.212	0.535	0.006
Rv3914_2i1u_A	1	2hyy_STI_B_600 PDB CREDO	0.736	0.056	0.531	0.007
Rv3914_2i1u_A	1	4asd_BAX_A_1500 PDB CREDO	0.755	0.045	0.529	0.007
Rv3914_2i1u_A	1	2jfa_RAL_A_600 PDB CREDO	0.667	0.109	0.528	0.007
Rv3914_2i1u_A	1	2oiq_STI_A_1001 PDB CREDO	0.725	0.063	0.523	0.008
Rv3914_2i1u_A	1	2fum_MIX_A_539 PDB CREDO	0.542	0.255	0.523	0.008
Rv3914_2i1u_A	1	2y7j_B49_B_1294 PDB CREDO	0.678	0.099	0.520	0.008
Rv3914_2i1u_A	1	2pl0_STI_A_200 PDB CREDO	0.714	0.070	0.516	0.009
Rv3914_2i1u_A	1	1err_RAL_A_600 PDB CREDO	0.670	0.105	0.514	0.009
Rv3914_2i1u_A	1	1fm6_BRL_D_503 PDB CREDO	0.513	0.298	0.513	0.009
Rv3914_2i1u_A	1	2jfa_RAL_B_600 PDB CREDO	0.669	0.107	0.513	0.009
Rv3914_2i1u_A	1	1sn5_T3_C_601 PDB CREDO	0.725	0.063	0.513	0.009
Rv3914_2i1u_A	1	1d4s_TPV_A_201 PDB CREDO	0.568	0.219	0.512	0.009
Rv3914_2i1u_A	1	3u7s_017_A_201 PDB CREDO	0.568	0.219	0.512	0.009
Rv3914_2i1u_A	1	1err_RAL_B_600 PDB CREDO	0.667	0.108	0.512	0.009
Rv3914_2i1u_A	1	2ito_IRE_A_2020 PDB CREDO	0.588	0.194	0.508	0.010
Rv3914_2i1u_A	1	3oez_STI_A_601 PDB CREDO	0.766	0.040	0.506	0.010
Rv3914_2i1u_A	1	2gqg_1N1_A_501 PDB CREDO	0.524	0.282	0.506	0.010
Rv3914_2i1u_A	1	3k54_1N1_A_1 PDB CREDO	0.543	0.254	0.505	0.010
Rv3914_2i1u_A	1	1jg2_ADN_A_500 PDB CREDO	0.523	0.284	0.505	0.010
Rv3914_2i1u_A	1	1qkn_RAL_A_600 PDB CREDO	0.598	0.182	0.504	0.010
Rv3914_2i1u_A	1	3bbt_FMM_B_91 PDB CREDO	0.582	0.201	0.503	0.011
Rv3914_2i1u_A	1	3uud_EST_A_600 PDB CREDO	0.652	0.122	0.501	0.011

Similarity to known drug target from sensitive sequence analysis

No drug targets

List of small molecules tested from TIBLE

Data not available

Off-target activity - ligand based from TIBLE

Data not available

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
thiocyanatePubChem	0.901	59.0903
LS-56297PubChem	0.9	243.281
triethylene glycolPubChem	0.9	150.173
hydrazinePubChem	0.827	32.0452
hydrogen peroxidePubChem	0.803	34.0147
dithiolPubChem	0.794	156.268
cadmiumPubChem	0.744	232.515
sulfatePubChem	0.731	96.0626