SInCRe - Rv3588c

Tuberculist information

Gene name	canB
Protein function	Beta-carbonic anhydrase CanB
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	4029.87
Molecular mass(da)	21791.8
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 207

	  		  	1    MPNTNPVAAWKALKEGNERFVAGRPQHPSQSVDHRAGLAAGQKPTAVIFGCADSRVAAEI   60
			  	61   IFDQGLGDMFVVRTAGHVIDSAVLGSIEYAVTVLNVPLIVVLGHDSCGAVNAALAAINDG  120
			  	121  TLPGGYVRDVVERVAPSVLLGRRDGLSRVDEFEQRHVHETVAILMARSSAISERIAGGSL  180
			  	181  AIVGVTYQLDDGRAVLRDHIGNIGEEV

Known structures in the PDB

	PDB ID	1YM3
	Total residue count	215
	Number of chains	1
	Method	X-RAY
	Resolution	1.75

	PDB ID	2A5V
	Total residue count	852
	Number of chains	4
	Method	X-RAY
	Resolution	2.2

Number of amino acids : 207

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
Pro_CA	PF00484	46-194

Mtb Structural Proteome models

Model Number	1
Model name	Rv3588c_1ym3_A
Template	1YM3 APDB CREDO
Template coverage	4_206
Template Identity(%)	100.0
Model coverage(%)	97.1
Normalized DOPE score	-2.08

Model Number	2
Model name	Rv3588c
Template	1YM3 APDB CREDO
Template coverage	4_206
Template Identity(%)	99.0
Model coverage(%)	97.1
Normalized DOPE score	-1.496

Structure Models from Chopin

Model Number	1
Profile	c.53.2.1 - 3.40.1050.10 Click for model details
zscore	24.43
Residue begin	1
Residue end	207

Binding pockets

STRING

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

Protein interacting with Rv3588c	Gene name	Confidence Score
Rv1436	gap	0.964
Rv1436	gap	0.964
Rv1284	canA	0.925
Rv1848	ureA	0.923

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv3588c_1ym3_A	12	2fum_MIX_D_3539 PDB CREDO	0.637	0.138	0.616	0.002
Rv3588c_1ym3_A	12	1kij_NOV_A_400 PDB CREDO	0.614	0.163	0.593	0.002
Rv3588c_1ym3_A	12	2y6o_1N1_A_1892 PDB CREDO	0.618	0.158	0.560	0.004
Rv3588c_1ym3_A	12	2fum_MIX_A_539 PDB CREDO	0.640	0.134	0.557	0.004
Rv3588c_1ym3_A	12	3v5w_8PR_A_701 PDB CREDO	0.594	0.186	0.556	0.005
Rv3588c_1ym3_A	12	3spk_TPV_A_100 PDB CREDO	0.552	0.241	0.552	0.005
Rv3588c_1ym3_A	12	3tne_RIT_A_401 PDB CREDO	0.623	0.153	0.547	0.005
Rv3588c_1ym3_A	12	3oht_1N1_B_1000 PDB CREDO	0.602	0.177	0.542	0.006
Rv3588c_1ym3_A	12	1kij_NOV_B_444 PDB CREDO	0.691	0.088	0.538	0.006
Rv3588c_1ym3_A	12	3oct_1N1_A_663 PDB CREDO	0.575	0.210	0.537	0.006
Rv3588c_1ym3_A	12	3oez_STI_B_601 PDB CREDO	0.610	0.168	0.535	0.006
Rv3588c_1ym3_A	12	3tne_RIT_B_401 PDB CREDO	0.608	0.169	0.534	0.006
Rv3588c_1ym3_A	12	3k54_1N1_A_1 PDB CREDO	0.633	0.142	0.531	0.007
Rv3588c_1ym3_A	12	3qlg_1N1_A_601 PDB CREDO	0.705	0.077	0.528	0.007
Rv3588c_1ym3_A	12	2jfa_RAL_A_600 PDB CREDO	0.600	0.179	0.527	0.007
Rv3588c_1ym3_A	12	3qlg_1N1_B_601 PDB CREDO	0.702	0.079	0.526	0.007
Rv3588c_1ym3_A	12	3g5d_1N1_A_1 PDB CREDO	0.700	0.081	0.524	0.008
Rv3588c_1ym3_A	12	3hec_STI_A_1 PDB CREDO	0.596	0.184	0.523	0.008
Rv3588c_1ym3_A	12	3g5d_1N1_B_1 PDB CREDO	0.698	0.082	0.523	0.008
Rv3588c_1ym3_A	12	3oht_1N1_A_1000 PDB CREDO	0.644	0.131	0.520	0.008
Rv3588c_1ym3_A	12	2gqg_1N1_A_501 PDB CREDO	0.595	0.185	0.518	0.008
Rv3588c_1ym3_A	12	2xkw_P1B_B_1475 PDB CREDO	0.591	0.190	0.514	0.009
Rv3588c_1ym3_A	12	1jg2_ADN_A_500 PDB CREDO	0.548	0.247	0.512	0.009
Rv3588c_1ym3_A	12	1qkn_RAL_A_600 PDB CREDO	0.545	0.251	0.510	0.009
Rv3588c_1ym3_A	12	3kw2_ADN_A_300 PDB CREDO	0.630	0.145	0.510	0.009
Rv3588c_1ym3_A	12	4eyb_0WO_A_303 PDB CREDO	0.565	0.224	0.509	0.009
Rv3588c_1ym3_A	12	2gqg_1N1_B_502 PDB CREDO	0.525	0.280	0.508	0.010
Rv3588c_1ym3_A	12	1d4s_TPV_A_201 PDB CREDO	0.507	0.307	0.507	0.010
Rv3588c_1ym3_A	12	1s9p_DES_A_459 PDB CREDO	0.562	0.227	0.507	0.010
Rv3588c_1ym3_A	12	1uwh_BAX_B_1723 PDB CREDO	0.614	0.162	0.507	0.010
Rv3588c_1ym3_A	12	1uwh_BAX_A_1723 PDB CREDO	0.613	0.164	0.506	0.010
Rv3588c_1ym3_A	12	1zgy_BRL_A_503 PDB CREDO	0.506	0.310	0.506	0.010
Rv3588c_1ym3_A	12	2zva_1N1_A_513 PDB CREDO	0.702	0.079	0.506	0.010
Rv3588c_1ym3_A	12	3bbt_FMM_D_91 PDB CREDO	0.523	0.284	0.505	0.010
Rv3588c_1ym3_A	12	4asd_BAX_A_1500 PDB CREDO	0.644	0.130	0.500	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
CHEMBL118	Ki = 0.713 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL17	Ki = 2.01 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL18	Ki = 0.027 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL19	Ki = 0.66 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL20	Ki = 0.009 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL20	Kcat/Km = 9.3 10'7/M/s	Ratio of Kcat to Km full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL20	Kcat = 9.8 10'5/s	Activity at full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL21	Ki = 29.6 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL218490	Ki = 0.099 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL220491	Ki = 0.127 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL220492	Ki = 0.474 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL26	Ki = 0.266 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL265674	Ki = 2.09 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL266026	Ki = 3.21 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL266240	Ki = 32.5 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL268177	Ki = 32.4 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL268439	Ki = 0.978 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL310671	Ki = 0.792 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL328560	Ki = 0.664 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL360356	Ki = 45.2 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL414	Ki = 39.2 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL418	Ki = 29.6 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL419	Ki = 30.7 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL451332	Ki = 28.4 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL574	Ki = 38.9 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6633	Ki = 2.63 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6705	Ki = 33.7 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6724	Ki = 31.6 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6753	Ki = 2.38 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6784	Ki = 34.5 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6853	Ki = 28.9 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL6919	Ki = 38.3 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL7087	Ki = 29.1 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL7092	Ki = 27.7 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL7146	Ki = 2.29 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL73962	Ki = 0.467 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL750	Ki = 0.876 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL77517	Ki = 0.717 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301
CHEMBL865	Ki = 0.682 microM	Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay	http://www.ncbi.nlm.nih.gov/pubmed/19846301

Off-target activity - ligand based from TIBLE

View results in TIBLE page

Predicted off-target	Method	Summary	Full results
GTPase HRas 5P21	PharmMapper	0 hydroph + 13 HB + 2 pos/neg + 0 arom	Link
GTPase HRas 1P2S	PharmMapper	0 hydroph + 14 HB + 1 pos/neg + 0 arom	Link
Cellular retinoic acid-binding protein 2 1CBS	PharmMapper	7 hydroph + 2 HB + 1 pos/neg + 0 arom	Link
Rho-related GTP-binding protein RhoE 1M7B	PharmMapper	0 hydroph + 8 HB + 2 pos/neg + 0 arom	Link
Death-associated protein kinase 1 1IG1	PharmMapper	0 hydroph + 11 HB + 2 pos/neg + 0 arom	Link
Cyclooxygenase 1	PASS	Pa = 0.956 & SM = CHEMBL118	Link
Cyclooxygenase	PASS	Pa = 0.941 & SM = CHEMBL118	Link
Cyclooxygenase 2	PASS	Pa = 0.937 & SM = CHEMBL118	Link
Phenylethanolamine N-methyltransferase	SEA	E_value = 1.28e-17 & MaxTC = 0.39	Link
dihydropteroate synthase [-]	SEA	E_value = 5.45e-13 & MaxTC = 0.63	Link
Phenylethanolamine N-methyltransferase	SEA	E_value = 5.23e-12 & MaxTC = 0.39	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
bicarbonatePubChem	0.991	62.0248
zincPubChem	0.989	65.409
carbon dioxidePubChem	0.983	44.0095
ethoxzolamidePubChem	0.983	258.317
acetazolamidePubChem	0.976	222.245
dorzolamidePubChem	0.927	324.44
thiocyanatePubChem	0.921	59.0903
brinzolamidePubChem	0.909	383.507
hydroxyl radicalsPubChem	0.908	17.0073
magnesiumPubChem	0.901	24.305
sulfonamidePubChem	0.861	172.205
benzolamidePubChem	0.85	320.369
methazolamidePubChem	0.822	237.28
N-(3-chloro-7-indolyl)-1,4-benzenedisulfonamidePubChem	0.801	385.846
zonisamidePubChem	0.783	212.226
dichlorphenamidePubChem	0.782	305.159
sulpiridePubChem	0.762	341.426
topiramatePubChem	0.76	339.362