SInCRe - Rv2987c

Tuberculist information

Gene name	leuD
Protein function	Probable 3-isopropylmalate dehydratase (small subunit) LeuD (isopropylmalate isomerase) (alpha-IPM isomerase) (IPMI)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	3344.03
Molecular mass(da)	21779.8
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 198

	  		  	1    MEAFHTHSGIGVPLRRSNVDTDQIIPAVFLKRVTRTGFEDGLFAGWRSDPAFVLNLSPFD   60
			  	61   RGSVLVAGPDFGTGSSREHAVWALMDYGFRVVISSRFGDIFRGNAGKAGLLAAEVAQDDV  120
			  	121  ELLWKLIEQSPGLEITANLQDRIITAATVVLPFKIDDHSAWRLLEGLDDIALTLRKLDEI  180
			  	181  EAFEGACAYWKPRTLPAP

Known structures in the PDB

	PDB ID	3H5E
	Total residue count	318
	Number of chains	2
	Method	X-RAY
	Resolution	2

	PDB ID	3H5H
	Total residue count	378
	Number of chains	2
	Method	X-RAY
	Resolution	2.5

	PDB ID	3H5J
	Total residue count	342
	Number of chains	2
	Method	X-RAY
	Resolution	1.2

Number of amino acids : 198

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
Aconitase_C	PF00694	1-118

Mtb Structural Proteome models

Model Number	1
Model name	Rv2987c_3h5j_A
Template	3H5J APDB CREDO
Template coverage	1_168
Template Identity(%)	100.0
Model coverage(%)	84.3
Normalized DOPE score	-2.389

Model Number	2
Model name	Rv2987c
Template	2HCU APDB CREDO
Template coverage	1_172
Template Identity(%)	41.1
Model coverage(%)	84.3
Normalized DOPE score	-1.162

Structure Models from Chopin

Model Number	1
Profile	c.8.2.1 Click for model details
zscore	16.23
Residue begin	1
Residue end	198

Binding pockets

STRING

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

Protein interacting with Rv2987c	Gene name	Confidence Score
Rv3710	leuA	0.999
Rv2988c	leuC	0.999
Rv2995c	leuB	0.999
Rv3710	leuA	0.999
Rv3001c	ilvC	0.989
Rv3001c	ilvC	0.989
Rv1559	ilvA	0.983
Rv1559	ilvA	0.983
Rv3003c	ilvB1	0.98
Rv3003c	ilvB1	0.98
Rv3003c	ilvB1	0.98
Rv3002c	ilvN	0.98
Rv3002c	ilvN	0.98
Rv0189c	ilvD	0.97
Rv3708c	asd	0.951
Rv3708c	asd	0.951
Rv2210c	ilvE	0.94
Rv1605	hisF	0.925
Rv1293	lysA	0.92
Rv1293	lysA	0.92
Rv2540c	aroF	0.904

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2987c_3h5j_A	1	1kij_NOV_A_400 PDB CREDO	0.501	0.316	0.501	0.011
Rv2987c_3h5j_A	1	3tne_RIT_B_401 PDB CREDO	0.590	0.191	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
sulfatePubChem	0.974	96.0626
hydron sulfatePubChem	0.969	196.157
alpha-isopropylmalatePubChem	0.966	176.167
L-threo-3-methylmalatePubChem	0.922	148.114
3-ISOPROPYLMALIC ACIDPubChem	0.921	176.167
citraconatePubChem	0.921	130.099
mesaconatePubChem	0.92	130.099
Co-APubChem	0.9	767.534
hydroxyl radicalsPubChem	0.9	17.0073
2-isopropylmaleatePubChem	0.9	158.152
acetyl-CoAPubChem	0.9	809.571
2-isopropylmalic acidPubChem	0.9	176.167
deuteriumPubChem	0.9	2.01588
ethylene glycol; hydronPubChem	0.9	63.0758
H(+)PubChem	0.9	2.01588
alpha-ketoisovaleratePubChem	0.9	116.115
C06032PubChem	0.9	148.114
polyethylene glycolPubChem	0.9	62.0678
protiumPubChem	0.9	2.01576
coenzyme APubChem	0.9	767.534
acetyl coenzyme-APubChem	0.9	809.571
kanamycinPubChem	0.76	484.499