SInCRe - Rv1743

Tuberculist information

Gene name	pknE
Protein function	Probable transmembrane serine/threonine-protein kinase E PknE (protein kinase E) (STPK E)
Functional category(tuberculist)	regulatory proteins
Gene location(kb)	1969
Molecular mass(da)	60512.2
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 566

	  		  	1    MDGTAESREGTQFGPYRLRRLVGRGGMGDVYEAEDTVRERIVALKLMSETLSSDPVFRTR   60
			  	61   MQREARTAGRLQEPHVVPIHDFGEIDGQLYVDMRLINGVDLAAMLRRQGPLAPPRAVAIV  120
			  	121  RQIGSALDAAHAAGATHRDVKPENILVSADDFAYLVDFGIASATTDEKLTQLGNTVGTLY  180
			  	181  YMAPERFSESHATYRADIYALTCVLYECLTGSPPYQGDQLSVMGAHINQAIPRPSTVRPG  240
			  	241  IPVAFDAVIARGMAKNPEDRYVTCGDLSAAAHAALATADQDRATDILRRSQVAKLPVPST  300
			  	301  HPVSPGTRWPQPTPWAGGAPPWGPPSSPLPRSARQPWLWVGVAVAVVVALAGGLGIALAH  360
			  	361  PWRSSGPRTSAPPPPPPADAVELRVLNDGVFVGSSVAPTTIDIFNEPICPPCGSFIRSYA  420
			  	421  SDIDTAVADKQLAVRYHLLNFLDDQSHSKNYSTRAVAASYCVAGQNDPKLYASFYSALFG  480
			  	481  SDFQPQENAASDRTDAELAHLAQTVGAEPTAISCIKSGADLGTAQTKATNASETLAGFNA  540
			  	541  SGTPFVWDGSMVVNYQDPSWLARLIG

Known structures in the PDB

	PDB ID	2H34
	Total residue count	618
	Number of chains	2
	Method	X-RAY
	Resolution	2.8

Number of amino acids : 566

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
Pkinase	PF00069	16-268
Thioredoxin_4	PF13462	386-566

Mtb Structural Proteome models

Model Number	1
Model name	Rv1743_2h34_A
Template	2H34 APDB CREDO
Template coverage	14_276
Template Identity(%)	100.0
Model coverage(%)	46.3
Normalized DOPE score	-1.103

Model Number	2
Model name	Rv1743
Template	2H34 APDB CREDO
Template coverage	14_276
Template Identity(%)	94.7
Model coverage(%)	46.3
Normalized DOPE score	-0.369

Model Number	3
Model name	Rv1743.4
Template	1Z6M APDB CREDO
Template coverage	9_164
Template Identity(%)	14.1
Model coverage(%)	31.4
Normalized DOPE score	-0.157

Model Number	4
Model name	Rv1743.1
Template	1KOA APDB CREDO
Template coverage	5932_6266
Template Identity(%)	20.0
Model coverage(%)	60.2
Normalized DOPE score	0.155

Structure Models from Chopin

Model Number	1
Profile	d.144.1.7 Click for model details
zscore	25.27
Residue begin	16
Residue end	268

Model Number	2
Profile	b.1.1.4, d.144.1.7 - 1.10.510.10, 2.60.40.10, 3.30.200.20 Click for model details
zscore	23.6
Residue begin	1
Residue end	485

Model Number	3
Profile	c.47.1.13 - 3.40.30.10 Click for model details
zscore	12.14
Residue begin	386
Residue end	565

Model Number	4
Profile	d.144.1.7 Click for model details
zscore	8.88
Residue begin	1
Residue end	566

Binding pockets

STRING

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

Protein interacting with Rv1743	Gene name	Confidence Score
Rv0018c	pstP	0.972
Rv0516c	Rv0516c	0.926

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv1743.1	2	3lfa_1N1_A_361 PDB CREDO	0.607	0.171	0.582	0.003
Rv1743.1	15	3a2q_ACA_A_601 PDB CREDO	0.617	0.159	0.581	0.003
Rv1743.1	2	2y7j_B49_D_1294 PDB CREDO	0.607	0.171	0.556	0.005
Rv1743.1	3	2itz_IRE_A_2021 PDB CREDO	0.598	0.181	0.551	0.005
Rv1743.1	2	3hm1_J3Z_B_1 PDB CREDO	0.546	0.250	0.546	0.005
Rv1743.1	2	2ocf_EST_A_596 PDB CREDO	0.544	0.253	0.544	0.006
Rv1743.1	3	1ie4_T44_A_128 PDB CREDO	0.566	0.223	0.543	0.006
Rv1743.1	2	1a52_EST_A_1 PDB CREDO	0.542	0.255	0.542	0.006
Rv1743.1	2	1a52_EST_B_2 PDB CREDO	0.542	0.255	0.542	0.006
Rv1743.1	2	1g50_EST_C_2600 PDB CREDO	0.542	0.255	0.542	0.006
Rv1743.1	2	1qkt_EST_A_600 PDB CREDO	0.539	0.259	0.539	0.006
Rv1743.1	2	2uxp_CLM_B_1211 PDB CREDO	0.616	0.160	0.539	0.006
Rv1743.1	2	4dta_ADN_A_401 PDB CREDO	0.588	0.194	0.538	0.006
Rv1743.1	3	2ity_IRE_A_2020 PDB CREDO	0.607	0.170	0.537	0.006
Rv1743.1	3	1m17_AQ4_A_999 PDB CREDO	0.559	0.231	0.537	0.006
Rv1743.1	2	1pcg_EST_A_1 PDB CREDO	0.537	0.263	0.537	0.006
Rv1743.1	2	2zva_1N1_A_513 PDB CREDO	0.633	0.142	0.536	0.006
Rv1743.1	2	2j7x_EST_A_1454 PDB CREDO	0.536	0.264	0.536	0.006
Rv1743.1	2	3oll_EST_A_600 PDB CREDO	0.536	0.264	0.536	0.006
Rv1743.1	2	3oll_EST_B_600 PDB CREDO	0.534	0.267	0.534	0.006
Rv1743.1	2	1ere_EST_C_600 PDB CREDO	0.530	0.273	0.530	0.007
Rv1743.1	2	1ere_EST_D_600 PDB CREDO	0.530	0.273	0.530	0.007
Rv1743.1	2	1ere_EST_F_600 PDB CREDO	0.530	0.273	0.530	0.007
Rv1743.1	2	1pg2_ADN_A_552 PDB CREDO	0.635	0.140	0.530	0.007
Rv1743.1	3	3kw2_ADN_B_300 PDB CREDO	0.598	0.181	0.529	0.007
Rv1743.1	2	2y7j_B49_B_1294 PDB CREDO	0.599	0.180	0.529	0.007
Rv1743.1	2	1sn5_T3_C_601 PDB CREDO	0.551	0.242	0.528	0.007
Rv1743.1	2	2y7j_B49_A_1294 PDB CREDO	0.604	0.175	0.528	0.007
Rv1743.1	2	2uxp_CLM_A_1211 PDB CREDO	0.599	0.180	0.525	0.008
Rv1743.1	2	3hm1_J3Z_A_2 PDB CREDO	0.599	0.180	0.525	0.008
Rv1743.1	3	4e3a_ADN_A_500 PDB CREDO	0.546	0.249	0.524	0.008
Rv1743.1	2	3ads_IMN_B_3 PDB CREDO	0.523	0.284	0.523	0.008
Rv1743.1	2	2yja_EST_B_1550 PDB CREDO	0.592	0.189	0.522	0.008
Rv1743.1	2	1g50_EST_A_600 PDB CREDO	0.590	0.191	0.521	0.008
Rv1743.1	2	1pcg_EST_B_2 PDB CREDO	0.595	0.185	0.521	0.008
Rv1743.1	2	1sn0_T44_C_601 PDB CREDO	0.567	0.221	0.519	0.008
Rv1743.1	2	3ols_EST_A_600 PDB CREDO	0.584	0.199	0.515	0.009
Rv1743.1	2	3ols_EST_B_600 PDB CREDO	0.584	0.199	0.515	0.009
Rv1743.1	2	1uay_ADN_A_1001 PDB CREDO	0.586	0.197	0.512	0.009
Rv1743.1	3	3adx_IMN_B_3 PDB CREDO	0.556	0.236	0.512	0.009
Rv1743.1	3	3sxr_1N1_B_2 PDB CREDO	0.555	0.237	0.511	0.009
Rv1743.1	2	1ere_EST_A_600 PDB CREDO	0.584	0.199	0.511	0.009
Rv1743.1	2	1g50_EST_B_1600 PDB CREDO	0.584	0.199	0.511	0.009
Rv1743.1	2	1qku_EST_A_600 PDB CREDO	0.584	0.199	0.511	0.009
Rv1743.1	2	1qku_EST_C_600 PDB CREDO	0.584	0.199	0.511	0.009
Rv1743.1	2	1ere_EST_B_600 PDB CREDO	0.582	0.201	0.510	0.009
Rv1743.1	2	3uud_EST_B_600 PDB CREDO	0.577	0.207	0.509	0.009
Rv1743.1	3	1rv7_AB1_B_1001 PDB CREDO	0.531	0.271	0.509	0.009
Rv1743.1	2	3r9c_ECL_A_452 PDB CREDO	0.531	0.271	0.509	0.010
Rv1743.1	2	1ere_EST_E_600 PDB CREDO	0.581	0.202	0.509	0.010
Rv1743.1	2	1qku_EST_B_600 PDB CREDO	0.580	0.203	0.508	0.010
Rv1743.1	2	3uud_EST_A_600 PDB CREDO	0.575	0.210	0.508	0.010
Rv1743.1	2	1s9p_DES_C_500 PDB CREDO	0.599	0.181	0.507	0.010
Rv1743.1	3	3ads_IMN_B_3 PDB CREDO	0.529	0.274	0.507	0.010
Rv1743.1	2	2uxo_TAC_B_1211 PDB CREDO	0.573	0.213	0.505	0.010
Rv1743.1	2	3g5d_1N1_B_1 PDB CREDO	0.620	0.156	0.505	0.010
Rv1743.1	2	1s9p_DES_B_459 PDB CREDO	0.596	0.184	0.505	0.010
Rv1743.1	2	1gwr_EST_B_600 PDB CREDO	0.577	0.207	0.505	0.010
Rv1743.1	3	3ubo_ADN_B_353 PDB CREDO	0.525	0.279	0.504	0.010
Rv1743.1	3	3fuu_ADN_A_0 PDB CREDO	0.591	0.190	0.503	0.010
Rv1743.1	2	4dt8_ADN_A_401 PDB CREDO	0.548	0.246	0.502	0.011
Rv1743.1	2	3qlg_1N1_A_601 PDB CREDO	0.616	0.160	0.502	0.011
Rv1743.1	2	3g5d_1N1_A_1 PDB CREDO	0.615	0.161	0.502	0.011
Rv1743.1	2	1gwr_EST_A_600 PDB CREDO	0.572	0.214	0.500	0.011
Rv1743.1	3	1fmo_ADN_E_351 PDB CREDO	0.543	0.253	0.500	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.

Target name	CHEMBL ID	SMILES
Plk1(PBD)	CC(C)C1=CC(=O)C(C)=CC1=O
Plk1(PBD)	CC(C)C1=CC(=N/O)C(C)=CC1=O

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
bromidePubChem	0.9	79.904
selenomethioninePubChem	0.9	196.106
SeMetPubChem	0.9	196.106
Na(+)PubChem	0.9	22.9898