SInCRe - Rv2540c

Tuberculist information

Gene name	aroF
Protein function	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)
Functional category(tuberculist)	intermediary metabolism and respiration
Gene location(kb)	2863.21
Molecular mass(da)	41760.4
External sites	TB Database TubercuList WebTB

Protein sequence

Number of amino acids : 401

	  		  	1    VLRWITAGESHGRALVAVVEGMVAGVHVTSADIADQLARRRLGYGRGARMTFERDAVTVL   60
			  	61   SGIRHGSTLGGPIAIEIGNTEWPKWETVMAADPVDPAELADVARNAPLTRPRPGHADYAG  120
			  	121  MLKYGFDDARPVLERASARETAARVAAGTVARAFLRQALGVEVLSHVISIGASAPYEGPP  180
			  	181  PRAEDLPAIDASPVRAYDKAAEADMIAQIEAAKKDGDTLGGVVEAVALGLPVGLGSFTSG  240
			  	241  DHRLDSQLAAAVMGIQAIKGVEIGDGFQTARRRGSRAHDEMYPGPDGVVRSTNRAGGLEG  300
			  	301  GMTNGQPLRVRAAMKPISTVPRALATVDLATGDEAVAIHQRSDVCAVPAAGVVVETMVAL  360
			  	361  VLARAALEKFGGDSLAETQRNIAAYQRSVADREAPAARVSG

Known structures in the PDB

	PDB ID	1ZTB
	Total residue count	401
	Number of chains	1
	Method	X-RAY
	Resolution	2.65

	PDB ID	2G85
	Total residue count	401
	Number of chains	1
	Method	X-RAY
	Resolution	2.22

	PDB ID	2O11
	Total residue count	407
	Number of chains	1
	Method	X-RAY
	Resolution	1.65

	PDB ID	2O12
	Total residue count	407
	Number of chains	1
	Method	X-RAY
	Resolution	1.72

	PDB ID	2QHF
	Total residue count	407
	Number of chains	1
	Method	X-RAY
	Resolution	1.65

	PDB ID	4BAI
	Total residue count	407
	Number of chains	1
	Method	X-RAY
	Resolution	2.3

	PDB ID	4BAJ
	Total residue count	407
	Number of chains	1
	Method	X-RAY
	Resolution	2.3

Number of amino acids : 401

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
Chorismate_synt	PF01264	2-368

Mtb Structural Proteome models

Model Number	1
Model name	Rv2540c_2qhf_A
Template	2QHF APDB CREDO
Template coverage	1_392
Template Identity(%)	100.0
Model coverage(%)	97.5
Normalized DOPE score	-0.859

Model Number	2
Model name	Rv2540c
Template	1ZTB APDB CREDO
Template coverage	1_392
Template Identity(%)	100.0
Model coverage(%)	97.5
Normalized DOPE score	-0.452

Structure Models from Chopin

Model Number	1
Profile	d.258.1.1 - 3.60.150.10 Click for model details
zscore	58.6
Residue begin	1
Residue end	393

Binding pockets

STRING

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

Protein interacting with Rv2540c	Gene name	Confidence Score
Rv2538c	aroB	0.999
Rv2539c	aroK	0.999
Rv3227	aroA	0.999
Rv3838c	pheA	0.997
Rv3838c	pheA	0.997
Rv1609	trpE	0.995
Rv1609	trpE	0.995
Rv2552c	aroE	0.994
Rv2552c	aroE	0.994
Rv2537c	aroD	0.994
Rv0013	trpG	0.992
Rv1612	trpB	0.978
Rv2192c	trpD	0.976
Rv2192c	trpD	0.976
Rv3215	entC	0.972
Rv1699	pyrG	0.972
Rv3754	tyrA	0.972
Rv1699	pyrG	0.972
Rv2995c	leuB	0.956
Rv1599	hisD	0.953
Rv1005c	pabB	0.949
Rv3708c	asd	0.946
Rv3708c	asd	0.946
Rv1611	trpC	0.938
Rv2988c	leuC	0.933
Rv1652	argC	0.933
Rv1652	argC	0.933
Rv1885c	Rv1885c	0.931
Rv0189c	ilvD	0.931
Rv3275c	purE	0.925
Rv2753c	dapA	0.922
Rv1613	trpA	0.919
Rv2386c	mbtI	0.917
Rv2445c	ndkA	0.913
Rv2584c	apt	0.91
Rv1449c	tkt	0.909
Rv1449c	tkt	0.909
Rv1449c	tkt	0.909
Rv3710	leuA	0.908
Rv3710	leuA	0.908
Rv1392	metK	0.904
Rv1392	metK	0.904
Rv1392	metK	0.904
Rv2987c	leuD	0.904
Rv2121c	hisG	0.901
Rv2121c	hisG	0.901

Potential ligand/drug binding sites

Protein Model	Pocket Number	Drug Binding Site	PMIN Score	Pvalue PMIN	PMAX Score	Pvalue PMAX
Rv2540c_2qhf_A	9	3rem_SAL_A_301 PDB CREDO	0.588	0.193	0.560	0.004
Rv2540c_2qhf_A	9	3rf4_FUN_A_201 PDB CREDO	0.587	0.195	0.559	0.004
Rv2540c_2qhf_A	9	3rf4_FUN_B_202 PDB CREDO	0.582	0.201	0.554	0.005
Rv2540c_2qhf_A	9	3rf4_FUN_C_203 PDB CREDO	0.582	0.201	0.554	0.005
Rv2540c_2qhf_A	9	2x7h_PFN_A_1372 PDB CREDO	0.609	0.169	0.553	0.005
Rv2540c_2qhf_A	9	3rem_SAL_B_301 PDB CREDO	0.565	0.223	0.538	0.006
Rv2540c_2qhf_A	9	2w03_ADN_A_1588 PDB CREDO	0.610	0.167	0.523	0.008
Rv2540c_2qhf_A	9	3ug2_IRE_A_1 PDB CREDO	0.511	0.301	0.511	0.009
Rv2540c_2qhf_A	9	1h9z_RWF_A_3001 PDB CREDO	0.529	0.273	0.504	0.010
Rv2540c_2qhf_A	9	3r9c_ECL_A_452 PDB CREDO	0.693	0.086	0.504	0.010
Rv2540c_2qhf_A	9	3s20_CER_B_1 PDB CREDO	0.528	0.276	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
5-enolpyruvylshikimate-3-phosphatePubChem	0.997	324.178
chorismatePubChem	0.992	226.183
flavin mononucleotidePubChem	0.989	456.344
phosphatePubChem	0.933	96.9872
phosphoenolpyruvatePubChem	0.929	168.042
anthranilic acidPubChem	0.927	137.136
deuteriumPubChem	0.918	2.01588
pyruvic acidPubChem	0.9	88.0621
protiumPubChem	0.9	2.01576
Tris-HClPubChem	0.9	121.135
Na(+)PubChem	0.9	22.9898
chloridePubChem	0.9	35.453
glutaminPubChem	0.9	146.145
prephenatePubChem	0.9	226.183
p-hydroxybenzoic acidPubChem	0.9	138.121
polyglutaminePubChem	0.9	146.145
shikimate 3-phosphatePubChem	0.9	254.131
acetatePubChem	0.9	59.044
isochorismatePubChem	0.9	226.183
hydride acetatePubChem	0.9	61.0599
vitamin BPubChem	0.9	122.125
(3R)-4-ammonio-3-(1-carboxylatovinyloxy)cyclohexa-1,5-diene-1-carboxylatePubChem	0.9	224.19
glutamatePubChem	0.9	147.129
4-amino-4-deoxychorismatePubChem	0.9	225.198
H(+)PubChem	0.9	2.01588
selenomethioninePubChem	0.847	196.106
SeMetPubChem	0.798	196.106
FMNH2PubChem	0.774	458.36
polyethylene glycolPubChem	0.707	62.0678
ethylene glycol; hydronPubChem	0.707	63.0758
hexamminecobalt(III) chloridePubChem	0.707	155.069