SInCRe - Rv0432

Tuberculist information

Gene name	sodC
Protein function	Periplasmic superoxide dismutase [Cu-Zn] SodC
Functional category(tuberculist)	virulence,detoxification and adaptaion
Gene location(kb)	519.6
Molecular mass(da)	23844.5
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 240

	  		  	1    MPKPADHRNHAAVSTSVLSALFLGAGAALLSACSSPQHASTVPGTTPSIWTGSPAPSGLS   60
			  	61   GHDEESPGAQSLTSTLTAPDGTKVATAKFEFANGYATVTIATTGVGKLTPGFHGLHIHQV  120
			  	121  GKCEPNSVAPTGGAPGNFLSAGGHYHVPGHTGTPASGDLASLQVRGDGSAMLVTTTDAFT  180
			  	181  MDDLLSGAKTAIIIHAGADNFANIPPERYVQVNGTPGPDETTLTTGDAGKRVACGVIGSG  240

Known structures in the PDB

	PDB ID	1PZS
	Total residue count	208
	Number of chains	1
	Method	X-RAY
	Resolution	1.63

Number of amino acids : 240

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
Sod_Cu	PF00080	72-237

Mtb Structural Proteome models

Model Number	1
Model name	Rv0432_1pzs_A
Template	1PZS APDB CREDO
Template coverage	1_171
Template Identity(%)	100.0
Model coverage(%)	70.8
Normalized DOPE score	-1.532

Model Number	2
Model name	Rv0432
Template	1PZS APDB CREDO
Template coverage	1_171
Template Identity(%)	100.0
Model coverage(%)	70.8
Normalized DOPE score	-1.319

Structure Models from Chopin

Model Number	1
Profile	b.1.8.1 - 2.60.40.200 Click for model details
zscore	24.72
Residue begin	58
Residue end	240

Binding pockets

STRING

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

Protein interacting with Rv0432	Gene name	Confidence Score
Rv1908c	katG	0.992
Rv2428	ahpC	0.981
Rv3846	sodA	0.964
Rv3846	sodA	0.964
Rv0433	Rv0433	0.932

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv0432_1pzs_A	1	1hwi_115_A_2 PDB CREDO	0.614	0.163	0.594	0.002
Rv0432_1pzs_A	1	1hwi_115_B_1 PDB CREDO	0.618	0.158	0.579	0.003
Rv0432_1pzs_A	1	1hwi_115_D_3 PDB CREDO	0.614	0.162	0.576	0.003
Rv0432_1pzs_A	1	1hwi_115_C_4 PDB CREDO	0.653	0.122	0.571	0.004
Rv0432_1pzs_A	1	1hwk_117_D_3 PDB CREDO	0.644	0.130	0.568	0.004
Rv0432_1pzs_A	1	1hwl_FBI_C_4 PDB CREDO	0.657	0.117	0.562	0.004
Rv0432_1pzs_A	1	2a69_RPT_M_8002 PDB CREDO	0.599	0.180	0.561	0.004
Rv0432_1pzs_A	1	1hwl_FBI_A_2 PDB CREDO	0.655	0.120	0.560	0.004
Rv0432_1pzs_A	1	1hwk_117_C_4 PDB CREDO	0.666	0.109	0.553	0.005
Rv0432_1pzs_A	1	1hwl_FBI_D_3 PDB CREDO	0.645	0.129	0.552	0.005
Rv0432_1pzs_A	1	1hwk_117_A_2 PDB CREDO	0.663	0.112	0.550	0.005
Rv0432_1pzs_A	1	1hwl_FBI_B_1 PDB CREDO	0.643	0.131	0.550	0.005
Rv0432_1pzs_A	1	1ynn_RFP_C_1120 PDB CREDO	0.669	0.107	0.545	0.005
Rv0432_1pzs_A	1	3n58_ADN_A_500 PDB CREDO	0.640	0.135	0.540	0.006
Rv0432_1pzs_A	1	2a68_RBT_C_8001 PDB CREDO	0.657	0.118	0.535	0.006
Rv0432_1pzs_A	1	1hwk_117_B_1 PDB CREDO	0.663	0.112	0.519	0.008
Rv0432_1pzs_A	1	1d4f_ADN_C_603 PDB CREDO	0.595	0.185	0.502	0.011
Rv0432_1pzs_A	1	3n58_ADN_D_500 PDB CREDO	0.664	0.111	0.502	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
SOD1	N(c1cc[nH]n1)c2nnc(Nc3cc[nH]n3)c4cc5ccccc5cc24
SOD1	Clc1nnc(NCCc2c[nH]cn2)c3cc4ccccc4cc13
SOD1	O=C1NN=C(SCc2ccccc2)C(=O)N1
SOD1	Clc1nnc(NCCCn2ccnc2)c3cc4ccccc4cc13
SOD1	C(CNc1nnc(NCCCn2ccnc2)c3cc4ccccc4cc13)Cn5ccnc5
SOD1	Clc1ccccc1CSC2=NNC(=O)NC2=O
SOD1	O=C1NC(=O)C=C(Nc2ccc3ccccc3c2)N1
SOD1	CC1=CCC(NC2=CC(=O)NC(=O)N2)C=C1
SOD1	C(Cc1c[nH]cn1)Nc2nnc(NCCc3c[nH]cn3)c4cc5ccccc5cc24
SOD1	Clc1nnc(NCCc2c[nH]cn2)c3ccccc13
SOD1	ClC1=CC=CCC1NC2=CC(=O)NC(=O)N2
SOD1	Clc1nnc(NCCCn2ccnc2)c3ccccc13
SOD1	FC1=CC(=CCC1NC2=CC(=O)NC(=O)N2)Cl
SOD1	CCOC(=O)C(=C(/NCc1ccccc1)N[C@H](C)c2ccc(F)cc2)C#N
SOD1	C(Cc1c[nH]cn1)Nc2nnc(NCCc3c[nH]cn3)c4ccccc24
SOD1	C(CNc1nnc(NCCCn2ccnc2)c3ccccc13)Cn4ccnc4
SOD1	CN1CCCN(CC1)c1ncnc2ccccc12
SOD1	CN1CCN(CC1)c1ncnc2ccccc12
SOD1	Fc1cccc(Cl)c1CSC2=NNC(=O)NC2=O
SOD1	Clc1nnc(Nc2cc[nH]n2)c3cc4ccccc4cc13

STITCH interactions

Chemical Name	Confidence score	Molecular Weight
copperPubChem	0.992	63.546
hydrogen peroxidePubChem	0.93	34.0147
molecular oxygenPubChem	0.907	31.9988
zincPubChem	0.902	65.409
protiumPubChem	0.9	2.01576
deuteriumPubChem	0.9	2.01588
hydroxyl radicalsPubChem	0.9	17.0073
H(+)PubChem	0.9	2.01588
sulfatePubChem	0.724	96.0626
hydron sulfatePubChem	0.721	196.157