SInCRe - Rv2995c

Tuberculist information

Gene name	leuB
Protein function	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	3352.46
Molecular mass(da)	35306.1
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 336

	  		  	1    MKLAIIAGDGIGPEVTAEAVKVLDAVVPGVQKTSYDLGARRFHATGEVLPDSVVAELRNH   60
			  	61   DAILLGAIGDPSVPSGVLERGLLLRLRFELDHHINLRPARLYPGVASPLSGNPGIDFVVV  120
			  	121  REGTEGPYTGNGGAIRVGTPNEVATEVSVNTAFGVRRVVADAFERARRRRKHLTLVHKTN  180
			  	181  VLTFAGGLWLRTVDEVGECYPDVEVAYQHVDAATIHMITDPGRFDVIVTDNLFGDIITDL  240
			  	241  AAAVCGGIGLAASGNIDATRANPSMFEPVHGSAPDIAGQGIADPTAAIMSVALLLSHLGE  300
			  	301  HDAAARVDRAVEAHLATRGSERLATSDVGERIAAAL

Known structures in the PDB

	PDB ID	1W0D
	Total residue count	1348
	Number of chains	4
	Method	X-RAY
	Resolution	1.65

	PDB ID	2G4O
	Total residue count	1348
	Number of chains	4
	Method	X-RAY
	Resolution	2

Number of amino acids : 336

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
Iso_dh	PF00180	2-335

Mtb Structural Proteome models

Model Number	1
Model name	Rv2995c_1w0d_A
Template	1W0D APDB CREDO
Template coverage	1_336
Template Identity(%)	100.0
Model coverage(%)	99.7
Normalized DOPE score	-1.514

Model Number	2
Model name	Rv2995c
Template	1W0D APDB CREDO
Template coverage	2_336
Template Identity(%)	100.0
Model coverage(%)	99.4
Normalized DOPE score	-1.203

Structure Models from Chopin

Model Number	1
Profile	c.77.1.1 - 3.40.718.10 Click for model details
zscore	55.67
Residue begin	1
Residue end	336

Binding pockets

STRING

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

Protein interacting with Rv2995c	Gene name	Confidence Score
Rv2988c	leuC	0.999
Rv3003c	ilvB1	0.999
Rv3003c	ilvB1	0.999
Rv3003c	ilvB1	0.999
Rv2987c	leuD	0.999
Rv1559	ilvA	0.997
Rv1559	ilvA	0.997
Rv3002c	ilvN	0.996
Rv3002c	ilvN	0.996
Rv0189c	ilvD	0.994
Rv3710	leuA	0.993
Rv3710	leuA	0.993
Rv2210c	ilvE	0.992
Rv3001c	ilvC	0.989
Rv3001c	ilvC	0.989
Rv1820	ilvG	0.987
Rv1820	ilvG	0.987
Rv1820	ilvG	0.987
Rv3708c	asd	0.983
Rv3708c	asd	0.983
Rv0896	gltA2	0.969
Rv2540c	aroF	0.956
Rv3470c	ilvB2	0.952
Rv3470c	ilvB2	0.952
Rv3470c	ilvB2	0.952
Rv0952	sucD	0.948
Rv0952	sucD	0.948
Rv1652	argC	0.937
Rv1599	hisD	0.937
Rv1652	argC	0.937
Rv0951	sucC	0.936
Rv0951	sucC	0.936
Rv1475c	acn	0.934
Rv1475c	acn	0.934
Rv2439c	proB	0.925
Rv2439c	proB	0.925
Rv1295	thrC	0.923
Rv2996c	serA1	0.919
Rv2996c	serA1	0.919
Rv1658	argG	0.919
Rv2996c	serA1	0.919
Rv1612	trpB	0.918
Rv2445c	ndkA	0.916
Rv1654	argB	0.911
Rv3455c	truA	0.911

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2995c_1w0d_A	5	1d4f_ADN_B_602 PDB CREDO	0.550	0.244	0.530	0.007
Rv2995c_1w0d_A	2	4dt8_ADN_A_401 PDB CREDO	0.554	0.239	0.529	0.007
Rv2995c_1w0d_A	5	1d4f_ADN_A_601 PDB CREDO	0.572	0.214	0.529	0.007
Rv2995c_1w0d_A	2	4dta_ADN_A_401 PDB CREDO	0.551	0.243	0.527	0.007
Rv2995c_1w0d_A	5	1kij_NOV_B_444 PDB CREDO	0.524	0.282	0.524	0.008
Rv2995c_1w0d_A	5	2pgf_ADN_A_501 PDB CREDO	0.536	0.265	0.516	0.009
Rv2995c_1w0d_A	2	3u40_ADN_F_251 PDB CREDO	0.515	0.295	0.515	0.009
Rv2995c_1w0d_A	5	1d4f_ADN_D_604 PDB CREDO	0.533	0.269	0.513	0.009
Rv2995c_1w0d_A	5	1jzs_MRC_A_1301 PDB CREDO	0.508	0.306	0.508	0.010
Rv2995c_1w0d_A	2	2ki5_AC2_B_2 PDB CREDO	0.501	0.316	0.501	0.011
Rv2995c_1w0d_A	5	3qlg_1N1_A_601 PDB CREDO	0.520	0.287	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
3-ISOPROPYLMALIC ACIDPubChem	0.992	176.167
NAD+PubChem	0.984	663.425
sulfatePubChem	0.971	96.0626
hydron sulfatePubChem	0.969	196.157
chloridePubChem	0.969	35.453
alpha-ketoisocaproatePubChem	0.965	130.142
L-threo-3-methylmalatePubChem	0.965	148.114
isocitratePubChem	0.943	192.124
reduced nicotinamide adenine dinucleotidePubChem	0.937	665.441
(2S)-2-isopropyl-3-oxosuccinatePubChem	0.921	174.151
alpha-ketobutyratePubChem	0.92	102.089
deuteriumPubChem	0.918	2.01588
H(+)PubChem	0.917	2.01588
carbon dioxidePubChem	0.902	44.0095
hydroxyl radicalsPubChem	0.9	17.0073
dihydronicotinamide formycin dinucleotidePubChem	0.9	665.441
C06032PubChem	0.9	148.114
2-isopropylmaleatePubChem	0.9	158.152
CPD-7100PubChem	0.9	174.151
protiumPubChem	0.9	2.01576
NADPPubChem	0.898	744.413
magnesiumPubChem	0.846	24.305
alpha-isopropylmalatePubChem	0.803	176.167
3-carboxy-2-hydroxyadipatePubChem	0.77	206.15
manganesePubChem	0.765	54.938