SInCRe - Rv2539c

Tuberculist information

Gene name	aroK
Protein function	Shikimate kinase AroK (SK)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	2862.67
Molecular mass(da)	18583.3
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 176

	  		  	1    MAPKAVLVGLPGSGKSTIGRRLAKALGVGLLDTDVAIEQRTGRSIADIFATDGEQEFRRI   60
			  	61   EEDVVRAALADHDGVLSLGGGAVTSPGVRAALAGHTVVYLEISAAEGVRRTGGNTVRPLL  120
			  	121  AGPDRAEKYRALMAKRAPLYRRVATMRVDTNRRNPGAVVRHILSRLQVPSPSEAAT

Known structures in the PDB

	PDB ID	1L4U
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

	PDB ID	1L4Y
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	2

	PDB ID	1U8A
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	2.15

	PDB ID	1WE2
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	2.3

	PDB ID	1ZYU
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	2.9

	PDB ID	2DFN
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	1.93

	PDB ID	2DFT
	Total residue count	704
	Number of chains	4
	Method	X-RAY
	Resolution	2.8

	PDB ID	2G1J
	Total residue count	352
	Number of chains	2
	Method	X-RAY
	Resolution	2

	PDB ID	2G1K
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	1.75

	PDB ID	2IYQ
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.8

	PDB ID	2IYR
	Total residue count	368
	Number of chains	2
	Method	X-RAY
	Resolution	1.98

	PDB ID	2IYS
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.4

	PDB ID	2IYT
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.47

	PDB ID	2IYU
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.85

	PDB ID	2IYV
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.35

	PDB ID	2IYW
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.85

	PDB ID	2IYX
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.49

	PDB ID	2IYY
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	1.62

	PDB ID	2IYZ
	Total residue count	184
	Number of chains	1
	Method	X-RAY
	Resolution	2.3

	PDB ID	3BAF
	Total residue count	176
	Number of chains	1
	Method	X-RAY
	Resolution	2.25

	PDB ID	4BQS
	Total residue count	528
	Number of chains	3
	Method	X-RAY
	Resolution	2.15

Number of amino acids : 176

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
SKI	PF01202	11-167

Mtb Structural Proteome models

Model Number	1
Model name	Rv2539c
Template	2G1K APDB CREDO
Template coverage	2_169
Template Identity(%)	100.0
Model coverage(%)	94.9
Normalized DOPE score	-1.735

Model Number	2
Model name	Rv2539c_2iyv_A
Template	2IYV APDB CREDO
Template coverage	2_183
Template Identity(%)	100.0
Model coverage(%)	102.8
Normalized DOPE score	-1.649

Structure Models from Chopin

Model Number	1
Profile	c.37.1.2 - 3.40.50.300 Click for model details
zscore	37.45
Residue begin	1
Residue end	176

Binding pockets

STRING

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

Protein interacting with Rv2539c	Gene name	Confidence Score
Rv2538c	aroB	0.999
Rv2540c	aroF	0.999
Rv2552c	aroE	0.999
Rv2552c	aroE	0.999
Rv3227	aroA	0.999
Rv2537c	aroD	0.998
Rv3838c	pheA	0.978
Rv3838c	pheA	0.978
Rv1408	rpe	0.919
Rv3336c	trpS	0.901

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2539c_2iyv_A	9	3mg0_BO2_H_1400 PDB CREDO	0.526	0.278	0.503	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
shikimate 3-phosphatePubChem	0.999	254.131
shikimic acidPubChem	0.999	174.151
adenosine diphosphatePubChem	0.997	427.201
phosphatePubChem	0.997	96.9872
adenosine triphosphatePubChem	0.989	507.181
sulfatePubChem	0.976	96.0626
hydron sulfatePubChem	0.976	196.157
hydron diphosphatePubChem	0.965	391.981
5-enolpyruvylshikimate-3-phosphatePubChem	0.963	324.178
AMP-PCPPubChem	0.935	505.208
ATP analogPubChem	0.929	505.208
phosphoenolpyruvatePubChem	0.923	168.042
magnesiumPubChem	0.918	24.305
3-dehydroshikimatePubChem	0.916	172.135
chloridePubChem	0.912	35.453
AMPPNPPubChem	0.9	506.196
NADP(H)PubChem	0.9	745.421
Tris-HClPubChem	0.9	121.135
protiumPubChem	0.9	2.01576
HEPESPubChem	0.9	238.305
deuteriumPubChem	0.9	2.01588
DB04347PubChem	0.9	174.151
NADPPubChem	0.9	744.413
(1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acidPubChem	0.9	174.151
platinumPubChem	0.9	195.078
H(+)PubChem	0.9	2.01588
DB03431PubChem	0.8	427.201
SeMetPubChem	0.768	196.106
selenomethioninePubChem	0.768	196.106
chorismatePubChem	0.72	226.183
polyethylene glycolPubChem	0.715	62.0678