SInCRe - Rv3227

Tuberculist information

Gene name	aroA
Protein function	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	3603.38
Molecular mass(da)	46393.8
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 450

	  		  	1    VKTWPAPTAPTPVRATVTVPGSKSQTNRALVLAALAAAQGRGASTISGALRSRDTELMLD   60
			  	61   ALQTLGLRVDGVGSELTVSGRIEPGPGARVDCGLAGTVLRFVPPLAALGSVPVTFDGDQQ  120
			  	121  ARGRPIAPLLDALRELGVAVDGTGLPFRVRGNGSLAGGTVAIDASASSQFVSGLLLSAAS  180
			  	181  FTDGLTVQHTGSSLPSAPHIAMTAAMLRQAGVDIDDSTPNRWQVRPGPVAARRWDIEPDL  240
			  	241  TNAVAFLSAAVVSGGTVRITGWPRVSVQPADHILAILRQLNAVVIHADSSLEVRGPTGYD  300
			  	301  GFDVDLRAVGELTPSVAALAALASPGSVSRLSGIAHLRGHETDRLAALSTEINRLGGTCR  360
			  	361  ETPDGLVITATPLRPGIWRAYADHRMAMAGAIIGLRVAGVEVDDIAATTKTLPEFPRLWA  420
			  	421  EMVGPGQGWGYPQPRSGQRARRATGQGSGG

Known structures in the PDB

	PDB ID	2BJB
	Total residue count	462
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

	PDB ID	2O0B
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	1.15

	PDB ID	2O0D
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	1.6

	PDB ID	2O0E
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	1.81

	PDB ID	2O0X
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	1.96

	PDB ID	2O0Z
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	2

	PDB ID	2O15
	Total residue count	450
	Number of chains	1
	Method	X-RAY
	Resolution	1.95

Number of amino acids : 450

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
EPSP_synthase	PF00275	7-419

Mtb Structural Proteome models

Model Number	1
Model name	Rv3227_2o0b_A
Template	2O0B APDB CREDO
Template coverage	1_424
Template Identity(%)	100.0
Model coverage(%)	94.0
Normalized DOPE score	-2.212

Model Number	2
Model name	Rv3227
Template	2BJB APDB CREDO
Template coverage	2_424
Template Identity(%)	100.0
Model coverage(%)	93.8
Normalized DOPE score	-1.695

Structure Models from Chopin

Model Number	1
Profile	d.68.2.2 - 3.65.10.10 Click for model details
zscore	58.1
Residue begin	1
Residue end	447

Model Number	2
Profile	3.65.10.10 Click for model details
zscore	23.08
Residue begin	218
Residue end	450

Binding pockets

STRING

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

Protein interacting with Rv3227	Gene name	Confidence Score
Rv2540c	aroF	0.999
Rv2552c	aroE	0.999
Rv2552c	aroE	0.999
Rv2538c	aroB	0.999
Rv2539c	aroK	0.999
Rv1712	cmk	0.985
Rv3754	tyrA	0.981
Rv3228	Rv3228	0.98
Rv2537c	aroD	0.969
Rv3838c	pheA	0.948
Rv3838c	pheA	0.948
Rv2192c	trpD	0.945
Rv2192c	trpD	0.945
Rv0013	trpG	0.93
Rv1612	trpB	0.927
Rv1611	trpC	0.919
Rv1613	trpA	0.915
Rv1223	htrA	0.914
Rv1223	htrA	0.914

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv3227_2o0b_A	4	1sa1_POD_D_701 PDB CREDO	0.663	0.112	0.624	0.001
Rv3227_2o0b_A	4	3e22_LOC_D_700 PDB CREDO	0.635	0.139	0.616	0.002
Rv3227_2o0b_A	4	3e22_LOC_B_700 PDB CREDO	0.634	0.140	0.615	0.002
Rv3227_2o0b_A	4	1sa1_POD_B_700 PDB CREDO	0.673	0.103	0.614	0.002
Rv3227_2o0b_A	4	3ut5_LOC_B_502 PDB CREDO	0.632	0.143	0.613	0.002
Rv3227_2o0b_A	4	3h52_486_D_2 PDB CREDO	0.628	0.147	0.609	0.002
Rv3227_2o0b_A	4	2ab2_SNL_A_502 PDB CREDO	0.625	0.150	0.606	0.002
Rv3227_2o0b_A	4	3mno_DEX_A_784 PDB CREDO	0.604	0.174	0.604	0.002
Rv3227_2o0b_A	4	3mnp_DEX_A_784 PDB CREDO	0.604	0.174	0.604	0.002
Rv3227_2o0b_A	4	3ut5_LOC_D_502 PDB CREDO	0.624	0.152	0.604	0.002
Rv3227_2o0b_A	4	2oax_SNL_C_3001 PDB CREDO	0.623	0.153	0.604	0.002
Rv3227_2o0b_A	4	2ab2_SNL_B_503 PDB CREDO	0.622	0.154	0.603	0.002
Rv3227_2o0b_A	4	3vhu_SNL_A_1001 PDB CREDO	0.621	0.155	0.602	0.002
Rv3227_2o0b_A	4	2oax_SNL_D_4001 PDB CREDO	0.638	0.136	0.601	0.002
Rv3227_2o0b_A	4	2oax_SNL_E_5001 PDB CREDO	0.638	0.136	0.601	0.002
Rv3227_2o0b_A	4	2oax_SNL_B_2001 PDB CREDO	0.617	0.159	0.598	0.002
Rv3227_2o0b_A	4	2oax_SNL_A_1001 PDB CREDO	0.636	0.139	0.598	0.002
Rv3227_2o0b_A	4	2oax_SNL_F_6001 PDB CREDO	0.635	0.140	0.597	0.002
Rv3227_2o0b_A	4	3h52_486_B_1 PDB CREDO	0.627	0.148	0.590	0.003
Rv3227_2o0b_A	4	1uwh_BAX_A_1723 PDB CREDO	0.603	0.176	0.585	0.003
Rv3227_2o0b_A	4	1uwh_BAX_B_1723 PDB CREDO	0.602	0.176	0.584	0.003
Rv3227_2o0b_A	4	3frq_ERY_B_195 PDB CREDO	0.603	0.176	0.584	0.003
Rv3227_2o0b_A	4	3h52_486_A_3 PDB CREDO	0.598	0.181	0.580	0.003
Rv3227_2o0b_A	4	3bbt_FMM_D_91 PDB CREDO	0.702	0.079	0.577	0.003
Rv3227_2o0b_A	4	3gn8_DEX_B_247 PDB CREDO	0.635	0.140	0.577	0.003
Rv3227_2o0b_A	4	1lhv_NOG_A_301 PDB CREDO	0.613	0.164	0.575	0.003
Rv3227_2o0b_A	4	3mne_DEX_A_784 PDB CREDO	0.631	0.144	0.574	0.003
Rv3227_2o0b_A	4	3gn8_DEX_A_247 PDB CREDO	0.629	0.146	0.572	0.003
Rv3227_2o0b_A	4	1z2b_VLB_C_800 PDB CREDO	0.606	0.172	0.570	0.004
Rv3227_2o0b_A	4	1p93_DEX_C_3999 PDB CREDO	0.624	0.151	0.567	0.004
Rv3227_2o0b_A	4	3d91_REM_A_350 PDB CREDO	0.619	0.157	0.565	0.004
Rv3227_2o0b_A	4	1p93_DEX_D_4999 PDB CREDO	0.621	0.154	0.565	0.004
Rv3227_2o0b_A	4	2aax_PDN_A_502 PDB CREDO	0.641	0.133	0.564	0.004
Rv3227_2o0b_A	4	2aax_PDN_B_503 PDB CREDO	0.641	0.133	0.564	0.004
Rv3227_2o0b_A	4	3frq_ERY_A_195 PDB CREDO	0.636	0.139	0.564	0.004
Rv3227_2o0b_A	4	1m2z_DEX_D_401 PDB CREDO	0.620	0.156	0.563	0.004
Rv3227_2o0b_A	4	3d91_REM_B_350 PDB CREDO	0.617	0.159	0.563	0.004
Rv3227_2o0b_A	4	2aa5_STR_A_301 PDB CREDO	0.640	0.135	0.563	0.004
Rv3227_2o0b_A	4	2aa6_STR_A_401 PDB CREDO	0.640	0.135	0.563	0.004
Rv3227_2o0b_A	4	2aa6_STR_B_402 PDB CREDO	0.639	0.135	0.562	0.004
Rv3227_2o0b_A	4	3uvv_T3_A_501 PDB CREDO	0.599	0.181	0.562	0.004
Rv3227_2o0b_A	4	1a28_STR_B_2 PDB CREDO	0.598	0.181	0.562	0.004
Rv3227_2o0b_A	4	1m2z_DEX_A_301 PDB CREDO	0.618	0.158	0.562	0.004
Rv3227_2o0b_A	4	1xzx_T3_X_500 PDB CREDO	0.598	0.181	0.562	0.004
Rv3227_2o0b_A	4	3spk_TPV_A_100 PDB CREDO	0.660	0.115	0.562	0.004
Rv3227_2o0b_A	4	3tkd_CYZ_B_267 PDB CREDO	0.579	0.205	0.561	0.004
Rv3227_2o0b_A	4	2aa5_STR_B_302 PDB CREDO	0.637	0.137	0.561	0.004
Rv3227_2o0b_A	4	2h42_VIA_A_901 PDB CREDO	0.680	0.097	0.559	0.004
Rv3227_2o0b_A	4	1uwj_BAX_B_1723 PDB CREDO	0.612	0.165	0.559	0.004
Rv3227_2o0b_A	4	2nni_MTK_A_501 PDB CREDO	0.630	0.145	0.558	0.004
Rv3227_2o0b_A	4	1y0x_T44_X_500 PDB CREDO	0.575	0.210	0.558	0.004
Rv3227_2o0b_A	4	1uwj_BAX_A_1723 PDB CREDO	0.666	0.109	0.557	0.004
Rv3227_2o0b_A	4	3jwq_VIA_D_901 PDB CREDO	0.677	0.099	0.557	0.004
Rv3227_2o0b_A	4	2hw2_RFP_A_1200 PDB CREDO	0.574	0.212	0.556	0.005
Rv3227_2o0b_A	4	1jg2_ADN_A_500 PDB CREDO	0.699	0.082	0.555	0.005
Rv3227_2o0b_A	4	2y6o_1N1_A_1892 PDB CREDO	0.587	0.195	0.551	0.005
Rv3227_2o0b_A	4	1nhz_486_A_800 PDB CREDO	0.645	0.129	0.549	0.005
Rv3227_2o0b_A	4	3gws_T3_X_500 PDB CREDO	0.604	0.174	0.549	0.005
Rv3227_2o0b_A	4	1bsx_T3_A_1 PDB CREDO	0.603	0.176	0.548	0.005
Rv3227_2o0b_A	4	1bsx_T3_B_2 PDB CREDO	0.603	0.176	0.548	0.005
Rv3227_2o0b_A	4	2h79_T3_A_1 PDB CREDO	0.621	0.155	0.546	0.005
Rv3227_2o0b_A	4	3spk_TPV_B_100 PDB CREDO	0.614	0.162	0.545	0.005
Rv3227_2o0b_A	4	1fm6_BRL_X_504 PDB CREDO	0.580	0.204	0.545	0.005
Rv3227_2o0b_A	4	3tkd_CYZ_A_266 PDB CREDO	0.561	0.229	0.544	0.006
Rv3227_2o0b_A	4	1ya3_STR_B_2001 PDB CREDO	0.683	0.094	0.543	0.006
Rv3227_2o0b_A	4	1ya3_STR_A_1001 PDB CREDO	0.682	0.095	0.542	0.006
Rv3227_2o0b_A	4	3rif_IVM_B_403 PDB CREDO	0.727	0.061	0.538	0.006
Rv3227_2o0b_A	4	3rif_IVM_D_402 PDB CREDO	0.725	0.063	0.537	0.006
Rv3227_2o0b_A	4	3ri5_IVM_C_350 PDB CREDO	0.724	0.064	0.536	0.006
Rv3227_2o0b_A	4	3rif_IVM_A_402 PDB CREDO	0.724	0.064	0.536	0.006
Rv3227_2o0b_A	4	3ria_IVM_C_349 PDB CREDO	0.719	0.067	0.533	0.007
Rv3227_2o0b_A	4	2w8y_486_A_1000 PDB CREDO	0.583	0.200	0.532	0.007
Rv3227_2o0b_A	4	1zgy_BRL_A_503 PDB CREDO	0.625	0.150	0.532	0.007
Rv3227_2o0b_A	4	1p93_DEX_B_2999 PDB CREDO	0.646	0.129	0.531	0.007
Rv3227_2o0b_A	4	2h77_T3_A_1 PDB CREDO	0.623	0.153	0.530	0.007
Rv3227_2o0b_A	4	3vn2_TLS_A_501 PDB CREDO	0.530	0.273	0.530	0.007
Rv3227_2o0b_A	4	3rif_IVM_A_403 PDB CREDO	0.715	0.070	0.529	0.007
Rv3227_2o0b_A	4	1p93_DEX_A_1999 PDB CREDO	0.643	0.132	0.529	0.007
Rv3227_2o0b_A	4	3tne_RIT_A_401 PDB CREDO	0.544	0.252	0.527	0.007
Rv3227_2o0b_A	4	1xkk_FMM_A_91 PDB CREDO	0.760	0.043	0.526	0.007
Rv3227_2o0b_A	4	3h0a_9RA_A_500 PDB CREDO	0.639	0.136	0.525	0.007
Rv3227_2o0b_A	4	3so9_017_A_100 PDB CREDO	0.538	0.261	0.522	0.008
Rv3227_2o0b_A	4	3b0w_DGX_A_1 PDB CREDO	0.569	0.218	0.520	0.008
Rv3227_2o0b_A	4	2q1v_PDN_A_248 PDB CREDO	0.647	0.127	0.514	0.009
Rv3227_2o0b_A	4	2h42_VIA_C_903 PDB CREDO	0.692	0.087	0.512	0.009
Rv3227_2o0b_A	4	2xpv_MIY_A_1209 PDB CREDO	0.667	0.109	0.512	0.009
Rv3227_2o0b_A	4	3ln1_CEL_B_682 PDB CREDO	0.561	0.229	0.510	0.009
Rv3227_2o0b_A	4	1jg3_ADN_A_500 PDB CREDO	0.713	0.071	0.509	0.009
Rv3227_2o0b_A	4	3h52_486_C_4 PDB CREDO	0.687	0.091	0.509	0.010
Rv3227_2o0b_A	4	3ln1_CEL_C_682 PDB CREDO	0.559	0.231	0.509	0.010
Rv3227_2o0b_A	4	3sm2_478_A_126 PDB CREDO	0.772	0.036	0.508	0.010
Rv3227_2o0b_A	4	3ln1_CEL_A_682 PDB CREDO	0.558	0.233	0.507	0.010
Rv3227_2o0b_A	4	4asd_BAX_A_1500 PDB CREDO	0.554	0.239	0.506	0.010
Rv3227_2o0b_A	4	3d90_NOG_A_1001 PDB CREDO	0.593	0.187	0.505	0.010
Rv3227_2o0b_A	4	2xkw_P1B_B_1475 PDB CREDO	0.681	0.096	0.504	0.010
Rv3227_2o0b_A	4	2jfa_RAL_B_600 PDB CREDO	0.504	0.312	0.504	0.010
Rv3227_2o0b_A	4	3jwq_VIA_B_901 PDB CREDO	0.681	0.097	0.504	0.010
Rv3227_2o0b_A	4	1mx1_THA_C_3 PDB CREDO	0.656	0.119	0.503	0.010
Rv3227_2o0b_A	4	3d90_NOG_B_2001 PDB CREDO	0.591	0.190	0.503	0.010
Rv3227_2o0b_A	4	1hwk_117_B_1 PDB CREDO	0.583	0.200	0.502	0.011
Rv3227_2o0b_A	4	3b0w_DGX_B_1 PDB CREDO	0.616	0.161	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
shikimate 3-phosphatePubChem	0.999	254.131
phosphatePubChem	0.998	96.9872
5-enolpyruvylshikimate-3-phosphatePubChem	0.998	324.178
phosphoenolpyruvatePubChem	0.997	168.042
glyphosatePubChem	0.982	169.073
shikimic acidPubChem	0.982	174.151
hydron diphosphatePubChem	0.975	391.981
DB03116PubChem	0.96	422.173
5-(1-carboxy-1-phosphonooxy-ethoxyl)-4-hydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic AcidPubChem	0.96	422.173
chorismatePubChem	0.959	226.183
acetatePubChem	0.902	59.044
hydride acetatePubChem	0.9	61.0599
H(+)PubChem	0.9	2.01588
adenosine triphosphatePubChem	0.9	507.181
protiumPubChem	0.9	2.01576
deuteriumPubChem	0.9	2.01588
hydron sulfatePubChem	0.9	196.157
adenosine diphosphatePubChem	0.9	427.201
sulfatePubChem	0.9	96.0626
Na(+)PubChem	0.9	22.9898
IPTGPubChem	0.796	238.301
CP4PubChem	0.768	503.378