SInCRe - Rv3602c

Tuberculist information

Gene name	panC
Protein function	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	4044.28
Molecular mass(da)	32677.5
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 309

	  		  	1    MTIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGS   60
			  	61   VVVVSIFVNPMQFGAGEDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQP  120
			  	121  GPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVA  180
			  	181  VVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLD  240
			  	241  AAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDGYR  300
			  	301  AILESHWRN

Known structures in the PDB

No Known structures

Number of amino acids : 309

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
Pantoate_ligase	PF02569	11-285

Mtb Structural Proteome models

Model Number	1
Model name	Rv3602c_3cov_A
Template	3COV APDB CREDO
Template coverage	3_288
Template Identity(%)	100.0
Model coverage(%)	92.2
Normalized DOPE score	-1.35

Model Number	2
Model name	Rv3602c
Template	2A84 APDB CREDO
Template coverage	3_289
Template Identity(%)	100.0
Model coverage(%)	92.6
Normalized DOPE score	-0.709

Structure Models from Chopin

CHOPIN models not available for this query

Binding pockets

STRING

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

Protein interacting with Rv3602c	Gene name	Confidence Score
Rv3601c	panD	0.999
Rv2225	panB	0.999
Rv3600c	Rv3600c	0.998
Rv3603c	Rv3603c	0.996
Rv3603c	Rv3603c	0.996
Rv2573	Rv2573	0.996
Rv2573	Rv2573	0.996
Rv1092c	coaA	0.99
Rv1391	dfp	0.974
Rv1391	dfp	0.974
Rv1712	cmk	0.95
Rv1007c	metS	0.934
Rv3606c	folK	0.927
Rv2192c	trpD	0.922
Rv2192c	trpD	0.922
Rv1594	nadA	0.919
Rv1596	nadC	0.916
Rv1596	nadC	0.916
Rv2589	gabT	0.912

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv3602c_3cov_A	15	3mdt_VOR_B_506 PDB CREDO	0.650	0.124	0.650	0.001
Rv3602c_3cov_A	15	3mdt_VOR_A_506 PDB CREDO	0.649	0.126	0.649	0.001
Rv3602c_3cov_A	15	2bdm_TMI_A_502 PDB CREDO	0.710	0.073	0.609	0.002
Rv3602c_3cov_A	15	1e7a_PFL_A_4001 PDB CREDO	0.595	0.186	0.595	0.002
Rv3602c_3cov_A	15	3qfx_CP6_A_602 PDB CREDO	0.619	0.157	0.586	0.003
Rv3602c_3cov_A	15	1e7a_PFL_B_4001 PDB CREDO	0.580	0.203	0.580	0.003
Rv3602c_3cov_A	15	3qfx_CP6_B_702 PDB CREDO	0.613	0.164	0.580	0.003
Rv3602c_3cov_A	15	1udu_CIA_A_1003 PDB CREDO	0.710	0.073	0.580	0.003
Rv3602c_3cov_A	15	3um5_CP6_A_609 PDB CREDO	0.579	0.205	0.579	0.003
Rv3602c_3cov_A	15	1fdw_EST_A_350 PDB CREDO	0.607	0.171	0.575	0.003
Rv3602c_3cov_A	15	2yoe_FL7_C_1318 PDB CREDO	0.573	0.212	0.573	0.003
Rv3602c_3cov_A	15	1j3j_CP6_A_609 PDB CREDO	0.601	0.178	0.569	0.004
Rv3602c_3cov_A	15	3um5_CP6_B_709 PDB CREDO	0.568	0.220	0.568	0.004
Rv3602c_3cov_A	15	1j3j_CP6_B_709 PDB CREDO	0.595	0.186	0.563	0.004
Rv3602c_3cov_A	15	2bla_CP6_A_1240 PDB CREDO	0.593	0.187	0.562	0.004
Rv3602c_3cov_A	15	3qg2_CP6_A_609 PDB CREDO	0.592	0.189	0.560	0.004
Rv3602c_3cov_A	15	3qg2_CP6_B_709 PDB CREDO	0.587	0.195	0.556	0.005
Rv3602c_3cov_A	15	3qgt_CP6_B_609 PDB CREDO	0.587	0.195	0.556	0.005
Rv3602c_3cov_A	15	3qgt_CP6_A_609 PDB CREDO	0.586	0.197	0.555	0.005
Rv3602c_3cov_A	15	2jap_J01_D_1249 PDB CREDO	0.679	0.098	0.554	0.005
Rv3602c_3cov_A	15	2jap_J01_C_1249 PDB CREDO	0.677	0.099	0.553	0.005
Rv3602c_3cov_A	15	2jap_J01_A_1249 PDB CREDO	0.674	0.102	0.551	0.005
Rv3602c_3cov_A	15	2jap_J01_B_1249 PDB CREDO	0.674	0.102	0.551	0.005
Rv3602c_3cov_A	15	3r9c_ECL_A_451 PDB CREDO	0.579	0.205	0.549	0.005
Rv3602c_3cov_A	15	2bl9_CP6_A_1240 PDB CREDO	0.580	0.204	0.549	0.005
Rv3602c_3cov_A	15	4aft_QMR_D_301 PDB CREDO	0.548	0.247	0.548	0.005
Rv3602c_3cov_A	15	2ij7_TPF_C_2471 PDB CREDO	0.569	0.218	0.540	0.006
Rv3602c_3cov_A	15	3uq6_ADN_A_401 PDB CREDO	0.693	0.086	0.539	0.006
Rv3602c_3cov_A	15	3ik6_HCZ_B_800 PDB CREDO	0.596	0.184	0.537	0.006
Rv3602c_3cov_A	15	3gvu_STI_A_1002 PDB CREDO	0.566	0.222	0.536	0.006
Rv3602c_3cov_A	15	4afg_QMR_A_1214 PDB CREDO	0.536	0.264	0.536	0.006
Rv3602c_3cov_A	15	4afg_QMR_C_1214 PDB CREDO	0.536	0.264	0.536	0.006
Rv3602c_3cov_A	15	1z11_8MO_B_501 PDB CREDO	0.565	0.224	0.536	0.006
Rv3602c_3cov_A	15	4afg_QMR_D_1214 PDB CREDO	0.535	0.266	0.535	0.006
Rv3602c_3cov_A	15	2ij7_TPF_B_2470 PDB CREDO	0.654	0.120	0.534	0.006
Rv3602c_3cov_A	15	3vkx_T3_A_301 PDB CREDO	0.650	0.124	0.531	0.007
Rv3602c_3cov_A	15	3tvx_PNX_B_902 PDB CREDO	0.531	0.272	0.531	0.007
Rv3602c_3cov_A	15	3ik6_HCZ_B_262 PDB CREDO	0.559	0.231	0.530	0.007
Rv3602c_3cov_A	15	2bxe_1FL_A_2001 PDB CREDO	0.649	0.126	0.530	0.007
Rv3602c_3cov_A	15	2bxe_1FL_B_2001 PDB CREDO	0.649	0.126	0.530	0.007
Rv3602c_3cov_A	15	3tbg_RTZ_A_2 PDB CREDO	0.649	0.126	0.530	0.007
Rv3602c_3cov_A	15	1lik_ADN_A_799 PDB CREDO	0.625	0.150	0.529	0.007
Rv3602c_3cov_A	15	3jw5_TOP_A_208 PDB CREDO	0.558	0.233	0.529	0.007
Rv3602c_3cov_A	15	2ij7_TPF_A_2472 PDB CREDO	0.647	0.127	0.528	0.007
Rv3602c_3cov_A	15	3jw5_TOP_B_208 PDB CREDO	0.556	0.235	0.528	0.007
Rv3602c_3cov_A	15	3tbg_RTZ_C_2 PDB CREDO	0.643	0.131	0.525	0.007
Rv3602c_3cov_A	15	4aft_QMR_A_301 PDB CREDO	0.523	0.282	0.523	0.008
Rv3602c_3cov_A	15	2nnj_225_A_501 PDB CREDO	0.610	0.167	0.523	0.008
Rv3602c_3cov_A	15	3uq6_ADN_B_401 PDB CREDO	0.670	0.106	0.522	0.008
Rv3602c_3cov_A	15	3mdv_CL6_B_506 PDB CREDO	0.606	0.172	0.520	0.008
Rv3602c_3cov_A	15	4aft_QMR_B_301 PDB CREDO	0.519	0.289	0.519	0.008
Rv3602c_3cov_A	15	2ij7_TPF_D_2473 PDB CREDO	0.636	0.139	0.519	0.008
Rv3602c_3cov_A	15	2ij7_TPF_F_2474 PDB CREDO	0.666	0.110	0.518	0.008
Rv3602c_3cov_A	15	3hbb_TMQ_A_611 PDB CREDO	0.666	0.110	0.518	0.008
Rv3602c_3cov_A	15	4afg_QMR_E_1214 PDB CREDO	0.612	0.165	0.518	0.008
Rv3602c_3cov_A	15	4aft_QMR_C_301 PDB CREDO	0.518	0.291	0.518	0.008
Rv3602c_3cov_A	15	3u5j_08H_A_1 PDB CREDO	0.516	0.293	0.516	0.009
Rv3602c_3cov_A	15	3clb_TMQ_C_613 PDB CREDO	0.663	0.112	0.516	0.009
Rv3602c_3cov_A	15	3fl9_TOP_A_200 PDB CREDO	0.543	0.253	0.516	0.009
Rv3602c_3cov_A	15	3ijx_HCZ_B_800 PDB CREDO	0.570	0.216	0.514	0.009
Rv3602c_3cov_A	15	3n8w_FLP_A_701 PDB CREDO	0.597	0.182	0.512	0.009
Rv3602c_3cov_A	15	3u5k_08J_C_3 PDB CREDO	0.512	0.300	0.512	0.009
Rv3602c_3cov_A	15	2w9s_TOP_E_1160 PDB CREDO	0.566	0.222	0.510	0.009
Rv3602c_3cov_A	15	3u5k_08J_A_1 PDB CREDO	0.509	0.304	0.509	0.009
Rv3602c_3cov_A	15	1udu_CIA_B_2003 PDB CREDO	0.781	0.032	0.508	0.010
Rv3602c_3cov_A	15	2w9g_TOP_A_1159 PDB CREDO	0.536	0.264	0.508	0.010
Rv3602c_3cov_A	15	3u5k_08J_D_4 PDB CREDO	0.535	0.266	0.507	0.010
Rv3602c_3cov_A	15	3ua5_06X_B_501 PDB CREDO	0.535	0.266	0.507	0.010
Rv3602c_3cov_A	15	2bxf_DZP_A_2001 PDB CREDO	0.681	0.096	0.506	0.010
Rv3602c_3cov_A	15	3mdv_CL6_A_506 PDB CREDO	0.681	0.096	0.506	0.010
Rv3602c_3cov_A	15	2w9s_TOP_B_1160 PDB CREDO	0.533	0.268	0.505	0.010
Rv3602c_3cov_A	15	3tvx_PNX_A_902 PDB CREDO	0.587	0.194	0.504	0.010
Rv3602c_3cov_A	15	2e1q_SAL_A_2006 PDB CREDO	0.631	0.144	0.504	0.010
Rv3602c_3cov_A	15	2e1q_SAL_D_5006 PDB CREDO	0.562	0.228	0.504	0.010
Rv3602c_3cov_A	15	2w9s_TOP_A_1160 PDB CREDO	0.529	0.274	0.502	0.011
Rv3602c_3cov_A	15	2w9s_TOP_C_1160 PDB CREDO	0.529	0.274	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
CHEMBL132722	Activity = 21.3 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by crystal structure analysis (Rvb = 21.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL132722	Activity = 41.3 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by crystal structure analysis (Rvb = 41.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL14249	Activity = 2 10'10L/mol/s	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase by tryptophan fluorescence quenching assay	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL14249	Activity = 42.6 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by circular dichroism spectra analysis (Rvb = 47.93 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL14249	Activity = 9.77 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by circular dichroism spectra analysis (Rvb = 8.19 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1439099	Activity = 50.16 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by circular dichroism spectra analysis (Rvb = 47.93 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1439099	IC50 = 398.39 uM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase by high throughput screening method	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1439099	Activity = 7.41 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by circular dichroism spectra analysis (Rvb = 8.19 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1554	Activity = 8.18 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by circular dichroism spectra analysis (Rvb = 8.19 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1554	IC50 = 250.72 uM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase by high throughput screening method	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1554	Activity = 1.6 10'12L/mol/s	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase by tryptophan fluorescence quenching assay	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1554	Activity = 47.81 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by circular dichroism spectra analysis (Rvb = 47.93 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1794671	Activity = 9.77 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by circular dichroism spectra analysis (Rvb = 8.19 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1794671	Activity = 42.6 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by circular dichroism spectra analysis (Rvb = 47.93 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1794671	Activity = 21.3 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by crystal structure analysis (Rvb = 21.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1794671	Active	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase by tryptophan fluorescence quenching assay	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1794671	Activity = 41.7 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by crystal structure analysis (Rvb = 41.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1797249	Ki = 1.4 uM	Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using ATP by Dixon plot analysis	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1797249	Ki = 19.7 uM	Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using beta-alanine by Dixon plot analysis	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1797249	Inhibition = 69.38 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 50 uM by high throughput screening method relative to control	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1797249	IC50 = 22.44 uM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase by high throughput screening method	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL1797250	Inhibition = 27.08 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 50 uM by high throughput screening method relative to control	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL258966	IC50 = 140 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL258966	Inhibition = 98 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL259507	IC50 = 150 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL259507	Inhibition = 98 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL260594	Inhibition = 12 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL260609	Inhibition = 43 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL260609	IC50 = 61000 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL260779	IC50 = 160 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL260779	Inhibition = 84 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261486	IC50 = 130 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261486	Inhibition = 100 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261487	Inhibition = 100 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261487	IC50 = 160 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261734	Inhibition = 82 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL261734	IC50 = 210 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL297569	Active	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase by tryptophan fluorescence quenching assay	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL297569	Activity = 36.77 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by circular dichroism spectra analysis (Rvb = 47.93 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL297569	Activity = 12.31 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by circular dichroism spectra analysis (Rvb = 8.19 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL297569	Activity = 38 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as alpha-helix structural changes by crystal structure analysis (Rvb = 41.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL297569	Activity = 22 %	Binding affinity to Mycobacterium tuberculosis pantothenate synthetase assessed as beta-sheet structural changes by crystal structure analysis (Rvb = 21.3 %%)	http://www.ncbi.nlm.nih.gov/pubmed/21641210
CHEMBL408197	IC50 = 97 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL408197	Inhibition = 100 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL409299	IC50 = 460 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL409299	Inhibition = 99 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL409940	Inhibition = 94 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL409940	IC50 = 140 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL410040	IC50 = 250 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL410040	Inhibition = 79 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL410533	Inhibition = 18 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL412059	Inhibition = 89 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL412059	IC50 = 120 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL428787	IC50 = 90 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL428787	Inhibition = 97 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL438202	IC50 = 140 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL438202	Inhibition = 78 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL441154	Inhibition = 17 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL446201	Inhibition = 79 %	Inhibition of Mycobacterium tuberculosis pantothenate synthetase at 100 uM	http://www.ncbi.nlm.nih.gov/pubmed/18335974
CHEMBL446201	IC50 = 7130 nM	Inhibition of Mycobacterium tuberculosis pantothenate synthetase	http://www.ncbi.nlm.nih.gov/pubmed/18335974

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
Cathepsin K 1TU6	PharmMapper	3 hydroph + 6 HB + 0 pos/neg + 0 arom	Link
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit 1JK7	PharmMapper	6 hydroph + 2 HB + 1 pos/neg + 0 arom	Link
Uridine-cytidine kinase 2 1UDW	PharmMapper	1 hydroph + 11 HB + 2 pos/neg + 0 arom	Link
Carbonic anhydrase 2 2HOC	PharmMapper	2 hydroph + 3 HB + 0 pos/neg + 0 arom	Link
Mitogen-activated protein kinase 14 1ZZL	PharmMapper	4 hydroph + 3 HB + 0 pos/neg + 0 arom	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
beta-alaninePubChem	0.999	89.0932
PAJPubChem	0.999	477.363
pantoatePubChem	0.999	148.157
adenosine triphosphatePubChem	0.997	507.181
adenosine monophosphatePubChem	0.996	347.221
alpha,beta-methylene ATPPubChem	0.993	505.208
pantothenic acidPubChem	0.991	219.235
sulfatePubChem	0.979	96.0626
hydron sulfatePubChem	0.979	196.157
glycerolPubChem	0.979	92.0938
magnesiumPubChem	0.97	24.305
polyethylene glycolPubChem	0.967	62.0678
ethanolPubChem	0.967	46.0684
ethylene glycol; hydronPubChem	0.967	63.0758
KPLPubChem	0.949	146.141
pyrophosphatePubChem	0.944	177.975
2B5PubChem	0.9	378.378
BZ3PubChem	0.9	147.174
FG3PubChem	0.9	403.409
NADPPubChem	0.9	744.413
manganesePubChem	0.9	54.938
FG5PubChem	0.9	414.432
A5dPubChem	0.9	405.494
adenosine diphosphatePubChem	0.9	427.201
53hPubChem	0.9	459.477
deuteriumPubChem	0.9	2.01588
3coyPubChem	0.9	460.485
A7dPubChem	0.9	371.412
BZ2PubChem	0.9	162.142
H(+)PubChem	0.9	2.01588
FG2PubChem	0.9	345.373
carbon dioxidePubChem	0.9	44.0095
protiumPubChem	0.9	2.01576
FG4PubChem	0.9	379.363
NADP(H)PubChem	0.9	745.421
4'-phosphopantothenatePubChem	0.9	299.215
A4DPubChem	0.9	283.307
aspartatePubChem	0.9	133.103
FG6PubChem	0.9	428.415
54hPubChem	0.9	445.451
A6dPubChem	0.9	450.492
potassium aspartatePubChem	0.9	133.103
52hPubChem	0.9	460.462
3cozPubChem	0.9	446.459
acetatePubChem	0.826	59.044
DB02596PubChem	0.8	505.208
hydride acetatePubChem	0.8	61.0599
DB02694PubChem	0.8	477.363
SeMetPubChem	0.798	196.106
selenomethioninePubChem	0.798	196.106
chloridePubChem	0.787	35.453