SInCRe - Rv3391

Tuberculist information

Gene name	acrA1
Protein function	Possible multi-functional enzyme with acyl-CoA-reductase activity AcrA1
Functional category(tuberculist)	lipid metabolism
Gene location(kb)	3805.62
Molecular mass(da)	70940.2
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 650

	  		  	1    MRYVVTGGTGFIGRHVVSRLLDGRPEARLWALVRRQSLSRFERLAGQWGDRVRPLVGDLT   60
			  	61   ELELSERTIAELGDIDHVLHCAAVHDTTWADATRAVIELAARLDATFHHVSSIAVAGDFA  120
			  	121  GHYTEADFDVGQRLPTPYHRMTFEAERLVRSTPGLRYRIYRPAVVVGDSRTGEMDTIDGP  180
			  	181  YYLFGVLAKLAVLPSFTPMLLPDIGRTNIVPVDYVADALVALMHADGRDGQTFHLTAPTA  240
			  	241  IGLRGIYRGIAGAAGLPPLLGTLPGFVAAPVLNARGRAKVLRNMAATQLGIPAEIFDVVG  300
			  	301  CAPTFTSDTTREALRGTGIHVPEFATYAPGLWRYWAEHLDPDRARRNDPLLGRHVIITGA  360
			  	361  SSGIGRASAIAVAKRGATVFALARNGNALDELVTEIRAHGGQAHAFTCDVTDSASVEHTV  420
			  	421  KDILGRFDHVDYLVNNAGRSIRRSVVNSTDRLHDYERVMAVNYFGAVRMVLALLPHWRER  480
			  	481  RFGHVVNVSSAGVQARNPKYSSYLPTKAALDAFADVVASETLSDHITFTNIHMPLVATPM  540
			  	541  IVPSRRLNPVRAISAERAAAMVIRGLVEKPARIDTPLGTLAEAGNYVAPRLSRRILHQLY  600
			  	601  LGYPDSAAAQGISRPDADRPPAPRRPRRSARAGVPRPLRRLGRLVPGVHW

Known structures in the PDB

No Known structures

Number of amino acids : 650

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
NAD_binding_4	PF07993	5-219
adh_short	PF00106	353-522

Mtb Structural Proteome models

Model Number	1
Model name	Rv3391.2
Template	1Y5M APDB CREDO
Template coverage	28_256
Template Identity(%)	27.6
Model coverage(%)	34.9
Normalized DOPE score	-0.889

Model Number	2
Model name	Rv3391
Template	1BXK APDB CREDO
Template coverage	3_347
Template Identity(%)	19.8
Model coverage(%)	49.5
Normalized DOPE score	0.025

Structure Models from Chopin

Model Number	1
Profile	c.2.1.2 - 3.40.50.720 Click for model details
zscore	13.23
Residue begin	353
Residue end	522

Model Number	2
Profile	c.2.1.1 Click for model details
zscore	8.62
Residue begin	308
Residue end	596

Binding pockets

STRING

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

Protein interacting with Rv3391	Gene name	Confidence Score
Rv1760	Rv1760	0.954
Rv3734c	tgs2	0.94
Rv3371	Rv3371	0.918

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv3391.2	5	1sa1_POD_B_700 PDB CREDO	0.644	0.131	0.644	0.001
Rv3391.2	5	3e22_LOC_D_700 PDB CREDO	0.726	0.062	0.642	0.001
Rv3391.2	5	3e22_LOC_B_700 PDB CREDO	0.723	0.064	0.640	0.001
Rv3391.2	5	3frq_ERY_A_195 PDB CREDO	0.657	0.118	0.638	0.001
Rv3391.2	5	1y0x_T44_X_500 PDB CREDO	0.675	0.101	0.636	0.001
Rv3391.2	5	1xzx_T3_X_500 PDB CREDO	0.735	0.057	0.630	0.001
Rv3391.2	5	3uvv_T3_A_501 PDB CREDO	0.728	0.061	0.624	0.001
Rv3391.2	5	1sa1_POD_D_701 PDB CREDO	0.639	0.135	0.620	0.001
Rv3391.2	5	1bsx_T3_A_1 PDB CREDO	0.747	0.050	0.620	0.001
Rv3391.2	5	1bsx_T3_B_2 PDB CREDO	0.746	0.050	0.619	0.001
Rv3391.2	5	3frq_ERY_B_195 PDB CREDO	0.700	0.081	0.619	0.001
Rv3391.2	5	3gws_T3_X_500 PDB CREDO	0.745	0.051	0.619	0.001
Rv3391.2	5	3h52_486_B_1 PDB CREDO	0.632	0.143	0.613	0.002
Rv3391.2	5	3h52_486_D_2 PDB CREDO	0.648	0.126	0.610	0.002
Rv3391.2	5	3b0w_DGX_B_1 PDB CREDO	0.682	0.095	0.608	0.002
Rv3391.2	5	3bjw_SVR_E_503 PDB CREDO	0.737	0.056	0.605	0.002
Rv3391.2	5	2h79_T3_A_1 PDB CREDO	0.748	0.049	0.601	0.002
Rv3391.2	5	1fm6_BRL_X_504 PDB CREDO	0.696	0.084	0.597	0.002
Rv3391.2	5	3b0w_DGX_A_1 PDB CREDO	0.594	0.186	0.594	0.002
Rv3391.2	5	3ut5_LOC_B_502 PDB CREDO	0.631	0.144	0.594	0.002
Rv3391.2	5	1hwk_117_B_1 PDB CREDO	0.629	0.146	0.593	0.002
Rv3391.2	5	1uob_PNN_A_1311 PDB CREDO	0.607	0.171	0.589	0.003
Rv3391.2	5	1xkk_FMM_A_91 PDB CREDO	0.776	0.035	0.588	0.003
Rv3391.2	5	1zgy_BRL_A_503 PDB CREDO	0.756	0.044	0.588	0.003
Rv3391.2	5	2h77_T3_A_1 PDB CREDO	0.756	0.044	0.587	0.003
Rv3391.2	5	2hw2_RFP_A_1200 PDB CREDO	0.663	0.112	0.587	0.003
Rv3391.2	5	3ut5_LOC_D_502 PDB CREDO	0.663	0.112	0.587	0.003
Rv3391.2	5	2oax_SNL_A_1001 PDB CREDO	0.602	0.177	0.584	0.003
Rv3391.2	5	2oax_SNL_D_4001 PDB CREDO	0.601	0.178	0.583	0.003
Rv3391.2	5	2oax_SNL_F_6001 PDB CREDO	0.600	0.179	0.582	0.003
Rv3391.2	5	2oax_SNL_E_5001 PDB CREDO	0.597	0.183	0.579	0.003
Rv3391.2	5	3h52_486_A_3 PDB CREDO	0.615	0.161	0.579	0.003
Rv3391.2	5	1hwk_117_C_4 PDB CREDO	0.577	0.208	0.577	0.003
Rv3391.2	5	1hwk_117_A_2 PDB CREDO	0.576	0.209	0.576	0.003
Rv3391.2	5	1uwj_BAX_A_1723 PDB CREDO	0.626	0.149	0.574	0.003
Rv3391.2	5	2xkw_P1B_A_1478 PDB CREDO	0.776	0.035	0.574	0.003
Rv3391.2	5	3qt0_486_A_4 PDB CREDO	0.762	0.041	0.572	0.003
Rv3391.2	9	2w03_ADN_A_1588 PDB CREDO	0.601	0.178	0.569	0.004
Rv3391.2	5	3vn2_TLS_A_501 PDB CREDO	0.621	0.155	0.567	0.004
Rv3391.2	5	3spk_TPV_B_100 PDB CREDO	0.584	0.199	0.567	0.004
Rv3391.2	5	1uwj_BAX_B_1723 PDB CREDO	0.567	0.221	0.567	0.004
Rv3391.2	5	1hwl_FBI_D_3 PDB CREDO	0.582	0.201	0.565	0.004
Rv3391.2	5	1hwl_FBI_B_1 PDB CREDO	0.581	0.202	0.564	0.004
Rv3391.2	5	3gcs_BAX_A_401 PDB CREDO	0.560	0.230	0.560	0.004
Rv3391.2	5	3mnp_DEX_A_784 PDB CREDO	0.613	0.164	0.559	0.004
Rv3391.2	5	3bjw_SVR_B_501 PDB CREDO	0.737	0.056	0.559	0.004
Rv3391.2	5	1z2b_VLB_C_800 PDB CREDO	0.572	0.214	0.555	0.005
Rv3391.2	5	1hwl_FBI_A_2 PDB CREDO	0.572	0.215	0.555	0.005
Rv3391.2	5	2oax_SNL_B_2001 PDB CREDO	0.626	0.149	0.554	0.005
Rv3391.2	5	3mno_DEX_A_784 PDB CREDO	0.607	0.170	0.554	0.005
Rv3391.2	5	2oax_SNL_C_3001 PDB CREDO	0.626	0.149	0.554	0.005
Rv3391.2	5	3vhu_SNL_A_1001 PDB CREDO	0.626	0.149	0.554	0.005
Rv3391.2	5	2ab2_SNL_A_502 PDB CREDO	0.625	0.150	0.554	0.005
Rv3391.2	5	1hwl_FBI_C_4 PDB CREDO	0.570	0.217	0.553	0.005
Rv3391.2	5	4asd_BAX_A_1500 PDB CREDO	0.553	0.240	0.553	0.005
Rv3391.2	5	2ab2_SNL_B_503 PDB CREDO	0.624	0.151	0.552	0.005
Rv3391.2	5	3bjw_SVR_F_502 PDB CREDO	0.728	0.061	0.552	0.005
Rv3391.2	5	3bjw_SVR_H_504 PDB CREDO	0.726	0.062	0.550	0.005
Rv3391.2	5	1uwh_BAX_B_1723 PDB CREDO	0.584	0.199	0.550	0.005
Rv3391.2	5	1uwh_BAX_A_1723 PDB CREDO	0.583	0.200	0.549	0.005
Rv3391.2	9	2x0p_ADN_A_1607 PDB CREDO	0.579	0.205	0.548	0.005
Rv3391.2	5	3jwq_VIA_D_901 PDB CREDO	0.726	0.062	0.546	0.005
Rv3391.2	5	3tkd_CYZ_B_267 PDB CREDO	0.578	0.207	0.544	0.006
Rv3391.2	5	2xpv_MIY_A_1209 PDB CREDO	0.776	0.035	0.543	0.006
Rv3391.2	5	3kk6_CEL_B_1701 PDB CREDO	0.644	0.130	0.543	0.006
Rv3391.2	5	1hwi_115_D_3 PDB CREDO	0.614	0.163	0.543	0.006
Rv3391.2	5	1hwk_117_D_3 PDB CREDO	0.576	0.209	0.542	0.006
Rv3391.2	5	1t46_STI_A_3 PDB CREDO	0.677	0.100	0.541	0.006
Rv3391.2	5	1hwi_115_B_1 PDB CREDO	0.611	0.166	0.540	0.006
Rv3391.2	5	1a28_STR_B_2 PDB CREDO	0.629	0.146	0.540	0.006
Rv3391.2	5	1p93_DEX_D_4999 PDB CREDO	0.649	0.125	0.539	0.006
Rv3391.2	6	1i2w_CFX_A_1300 PDB CREDO	0.538	0.261	0.538	0.006
Rv3391.2	5	1fm6_BRL_D_503 PDB CREDO	0.768	0.039	0.538	0.006
Rv3391.2	5	3bbt_FMM_D_91 PDB CREDO	0.716	0.069	0.538	0.006
Rv3391.2	5	3gn8_DEX_B_247 PDB CREDO	0.647	0.128	0.537	0.006
Rv3391.2	5	1p93_DEX_C_3999 PDB CREDO	0.646	0.128	0.536	0.006
Rv3391.2	9	1tz8_DES_B_128 PDB CREDO	0.536	0.264	0.536	0.006
Rv3391.2	6	1i2w_CFX_B_2300 PDB CREDO	0.536	0.265	0.536	0.006
Rv3391.2	5	3gn8_DEX_A_247 PDB CREDO	0.644	0.130	0.535	0.006
Rv3391.2	5	2prg_BRL_A_1 PDB CREDO	0.761	0.042	0.533	0.007
Rv3391.2	9	2xn3_ID8_A_1356 PDB CREDO	0.563	0.225	0.533	0.007
Rv3391.2	5	2h42_VIA_A_901 PDB CREDO	0.709	0.074	0.532	0.007
Rv3391.2	5	3mne_DEX_A_784 PDB CREDO	0.641	0.133	0.532	0.007
Rv3391.2	9	2f16_BO2_V_1401 PDB CREDO	0.532	0.270	0.532	0.007
Rv3391.2	5	1m2z_DEX_D_401 PDB CREDO	0.639	0.136	0.530	0.007
Rv3391.2	5	3heg_BAX_A_1 PDB CREDO	0.546	0.249	0.530	0.007
Rv3391.2	5	1m2z_DEX_A_301 PDB CREDO	0.637	0.138	0.529	0.007
Rv3391.2	9	2f16_BO2_H_1400 PDB CREDO	0.529	0.275	0.529	0.007
Rv3391.2	6	3sv9_SV6_A_1 PDB CREDO	0.592	0.189	0.526	0.007
Rv3391.2	5	3spk_TPV_A_100 PDB CREDO	0.677	0.100	0.526	0.007
Rv3391.2	5	2aa6_STR_A_401 PDB CREDO	0.654	0.120	0.525	0.007
Rv3391.2	5	2w8y_486_A_1000 PDB CREDO	0.525	0.279	0.525	0.007
Rv3391.2	5	2aax_PDN_A_502 PDB CREDO	0.652	0.122	0.524	0.008
Rv3391.2	5	2aa6_STR_B_402 PDB CREDO	0.652	0.123	0.524	0.008
Rv3391.2	5	1nhz_486_A_800 PDB CREDO	0.673	0.103	0.523	0.008
Rv3391.2	5	2aax_PDN_B_503 PDB CREDO	0.650	0.125	0.522	0.008
Rv3391.2	5	2nni_MTK_A_501 PDB CREDO	0.537	0.263	0.521	0.008
Rv3391.2	6	2o7o_DXT_A_222 PDB CREDO	0.520	0.288	0.520	0.008
Rv3391.2	5	3ln1_CEL_A_682 PDB CREDO	0.625	0.151	0.518	0.008
Rv3391.2	5	3ln1_CEL_B_682 PDB CREDO	0.625	0.151	0.518	0.008
Rv3391.2	5	2oiq_STI_A_1001 PDB CREDO	0.534	0.267	0.518	0.008
Rv3391.2	9	3s20_CER_A_1 PDB CREDO	0.607	0.171	0.518	0.008
Rv3391.2	5	3ln1_CEL_C_682 PDB CREDO	0.623	0.152	0.518	0.008
Rv3391.2	6	2trt_TAC_A_222 PDB CREDO	0.517	0.293	0.517	0.008
Rv3391.2	9	3ijx_HCZ_D_800 PDB CREDO	0.546	0.250	0.517	0.008
Rv3391.2	6	3g0e_B49_A_9000 PDB CREDO	0.516	0.294	0.516	0.009
Rv3391.2	5	2aa5_STR_A_301 PDB CREDO	0.642	0.132	0.516	0.009
Rv3391.2	6	3pbq_IM2_A_999 PDB CREDO	0.610	0.168	0.515	0.009
Rv3391.2	5	2aa5_STR_B_302 PDB CREDO	0.639	0.135	0.514	0.009
Rv3391.2	5	3h0a_9RA_A_500 PDB CREDO	0.683	0.094	0.513	0.009
Rv3391.2	5	3ln1_CEL_D_682 PDB CREDO	0.682	0.095	0.512	0.009
Rv3391.2	5	3gp0_NIL_A_1 PDB CREDO	0.656	0.119	0.511	0.009
Rv3391.2	9	3o0q_ADN_B_1004 PDB CREDO	0.511	0.302	0.511	0.009
Rv3391.2	6	3sv8_SV6_A_1 PDB CREDO	0.531	0.272	0.509	0.009
Rv3391.2	5	2y6o_1N1_A_1892 PDB CREDO	0.593	0.188	0.508	0.010
Rv3391.2	6	3sv7_SV6_A_1 PDB CREDO	0.550	0.244	0.508	0.010
Rv3391.2	5	1ya3_STR_A_1001 PDB CREDO	0.699	0.082	0.507	0.010
Rv3391.2	5	1ya3_STR_B_2001 PDB CREDO	0.698	0.083	0.506	0.010
Rv3391.2	9	3o0q_ADN_A_1004 PDB CREDO	0.505	0.311	0.505	0.010
Rv3391.2	6	2xn5_FUN_A_1356 PDB CREDO	0.504	0.311	0.504	0.010
Rv3391.2	6	3g1u_ADN_B_438 PDB CREDO	0.525	0.280	0.504	0.010
Rv3391.2	5	3d91_REM_A_350 PDB CREDO	0.504	0.312	0.504	0.010
Rv3391.2	6	3g1u_ADN_A_438 PDB CREDO	0.524	0.281	0.504	0.010
Rv3391.2	5	3d91_REM_B_350 PDB CREDO	0.504	0.313	0.504	0.010
Rv3391.2	6	1zgf_TRU_A_300 PDB CREDO	0.566	0.222	0.503	0.010
Rv3391.2	5	2xkw_P1B_B_1475 PDB CREDO	0.744	0.051	0.503	0.010
Rv3391.2	5	3tkd_CYZ_A_266 PDB CREDO	0.568	0.219	0.503	0.010
Rv3391.2	5	3kk6_CEL_A_701 PDB CREDO	0.662	0.113	0.502	0.011
Rv3391.2	5	1hwi_115_A_2 PDB CREDO	0.624	0.151	0.501	0.011
Rv3391.2	6	3sv6_SV6_A_1 PDB CREDO	0.542	0.255	0.501	0.011
Rv3391.2	6	3znc_BZ1_A_500 PDB CREDO	0.563	0.226	0.501	0.011
Rv3391.2	6	1uof_PNN_A_1312 PDB CREDO	0.500	0.318	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.

Data not available

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
coenzyme APubChem	0.9	767.534
2-naphthoic acidPubChem	0.9	172.18
NAD+PubChem	0.9	663.425
trans-2-methyl-5-isopropylhexa-2,5-dienoic acidPubChem	0.9	168.233
H(+)PubChem	0.9	2.01588
palmitoylPubChem	0.9	240.425
Co-APubChem	0.9	767.534
phthalic acidPubChem	0.9	166.131
protiumPubChem	0.9	2.01576
2-naphthaldehydePubChem	0.9	156.181
deuteriumPubChem	0.9	2.01588
geranic acidPubChem	0.9	168.233
reduced nicotinamide adenine dinucleotidePubChem	0.9	665.441
dihydronicotinamide formycin dinucleotidePubChem	0.9	665.441
palmitoyl-CoAPubChem	0.9	1005.94
c0682PubChem	0.9	168.233
1-naphthalenecarboxaldehydePubChem	0.9	156.181