SInCRe - Rv2225

Tuberculist information

Gene name	panB
Protein function	3-methyl-2-oxobutanoate hydroxymethyltransferase PanB
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	2497.74
Molecular mass(da)	29336.4
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 281

	  		  	1    MSEQTIYGANTPGGSGPRTKIRTHHLQRWKADGHKWAMLTAYDYSTARIFDEAGIPVLLV   60
			  	61   GDSAANVVYGYDTTVPISIDELIPLVRGVVRGAPHALVVADLPFGSYEAGPTAALAAATR  120
			  	121  FLKDGGAHAVKLEGGERVAEQIACLTAAGIPVMAHIGFTPQSVNTLGGFRVQGRGDAAEQ  180
			  	181  TIADAIAVAEAGAFAVVMEMVPAELATQITGKLTIPTVGIGAGPNCDGQVLVWQDMAGFS  240
			  	241  GAKTARFVKRYADVGGELRRAAMQYAQEVAGGVFPADEHSF

Known structures in the PDB

	PDB ID	1OY0
	Total residue count	1405
	Number of chains	5
	Method	X-RAY
	Resolution	2.8

Number of amino acids : 281

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_transf	PF02548	19-278

Mtb Structural Proteome models

Model Number	1
Model name	Rv2225_1oy0_A
Template	1OY0 APDB CREDO
Template coverage	18_279
Template Identity(%)	100.0
Model coverage(%)	92.9
Normalized DOPE score	-1.196

Model Number	2
Model name	Rv2225
Template	1OY0 APDB CREDO
Template coverage	18_279
Template Identity(%)	100.0
Model coverage(%)	92.9
Normalized DOPE score	-0.691

Structure Models from Chopin

Model Number	1
Profile	c.1.12.8 - 3.20.20.60 Click for model details
zscore	58.67
Residue begin	18
Residue end	281

Binding pockets

STRING

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

Protein interacting with Rv2225	Gene name	Confidence Score
Rv3602c	panC	0.999
Rv2573	Rv2573	0.998
Rv2573	Rv2573	0.998
Rv3601c	panD	0.987
Rv0189c	ilvD	0.974
Rv1391	dfp	0.963
Rv1391	dfp	0.963
Rv2210c	ilvE	0.949
Rv1596	nadC	0.947
Rv1596	nadC	0.947
Rv3396c	guaA	0.931
Rv3396c	guaA	0.931
Rv3396c	guaA	0.931
Rv2586c	secF	0.928
Rv2586c	secF	0.928
Rv3600c	Rv3600c	0.92
Rv2439c	proB	0.911
Rv2439c	proB	0.911
Rv1594	nadA	0.909
Rv2592c	ruvB	0.905
Rv2592c	ruvB	0.905

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2225_1oy0_A	2	3prs_RIT_A_1001 PDB CREDO	0.703	0.078	0.570	0.004
Rv2225_1oy0_A	2	2v0z_C41_C_1328 PDB CREDO	0.684	0.094	0.527	0.007
Rv2225_1oy0_A	2	3sm2_478_A_126 PDB CREDO	0.674	0.102	0.520	0.008
Rv2225_1oy0_A	2	3pww_ROC_A_1001 PDB CREDO	0.745	0.051	0.518	0.008
Rv2225_1oy0_A	2	1t46_STI_A_3 PDB CREDO	0.744	0.051	0.518	0.008
Rv2225_1oy0_A	2	1xkk_FMM_A_91 PDB CREDO	0.703	0.079	0.516	0.009
Rv2225_1oy0_A	2	2v0z_C41_O_1327 PDB CREDO	0.721	0.066	0.515	0.009
Rv2225_1oy0_A	2	1c6z_ROC_B_505 PDB CREDO	0.643	0.132	0.509	0.010
Rv2225_1oy0_A	2	3kk6_CEL_A_701 PDB CREDO	0.687	0.091	0.504	0.010

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
alpha-ketoisovaleratePubChem	0.992	116.115
KPLPubChem	0.99	146.141
magnesiumPubChem	0.974	24.305
tetrahydrofolatePubChem	0.962	445.429
pantoatePubChem	0.952	148.157
5,10-methylenetetrahydrofolatePubChem	0.931	457.44
deuteriumPubChem	0.911	2.01588
H4FPubChem	0.9	445.429
NADPPubChem	0.9	744.413
hydroxyl radicalsPubChem	0.9	17.0073
H(+)PubChem	0.9	2.01588
N5,N10-methylenetetrahydrofolatePubChem	0.9	457.44
protiumPubChem	0.9	2.01576
NADP(H)PubChem	0.9	745.421
pantothenic acidPubChem	0.833	219.235
coenzyme APubChem	0.825	767.534
selenomethioninePubChem	0.77	196.106
Na(+)PubChem	0.705	22.9898
glycerolPubChem	0.705	92.0938
SeMetPubChem	0.705	196.106