Rv2537c

Tuberculist information
Gene namearoD
Protein function3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase)
Functional category(tuberculist)intermediary metabolism and respiration
Gene location(kb)2861.15
Molecular mass(da)15790
External sites TB Database TubercuList WebTB
Protein sequence
Number of amino acids : 147
	  		  	1    MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLL   60
			  	61   DWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSP  120
			  	121  IATGVIVGLGIQGYLLALRYLAEHVGT

Known structures in the PDB
PDB ID1H05
Total residue count146
Number of chains1
MethodX-RAY
Resolution1.5
PDB ID1H0R
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.1
PDB ID1H0S
Total residue count146
Number of chains1
MethodX-RAY
Resolution1.7
PDB ID2DHQ
Total residue count146
Number of chains1
MethodX-RAY
Resolution2
PDB ID2XB8
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.4
PDB ID2Y71
Total residue count146
Number of chains1
MethodX-RAY
Resolution1.5
PDB ID2Y76
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.5
PDB ID2Y77
Total residue count146
Number of chains1
MethodX-RAY
Resolution1.5
PDB ID3N59
Total residue count4128
Number of chains24
MethodX-RAY
Resolution2.52
PDB ID3N76
Total residue count147
Number of chains1
MethodX-RAY
Resolution1.9
PDB ID3N7A
Total residue count3528
Number of chains24
MethodX-RAY
Resolution2
PDB ID3N86
Total residue count3528
Number of chains24
MethodX-RAY
Resolution1.9
PDB ID3N87
Total residue count3528
Number of chains24
MethodX-RAY
Resolution2.4
PDB ID3N8K
Total residue count4128
Number of chains24
MethodX-RAY
Resolution2.25
PDB ID3N8N
Total residue count3528
Number of chains24
MethodX-RAY
Resolution2.5
PDB ID4B6O
Total residue count146
Number of chains1
MethodX-RAY
Resolution2
PDB ID4B6P
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.3
PDB ID4B6Q
Total residue count146
Number of chains1
MethodX-RAY
Resolution1.54
PDB ID4CIV
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.9
PDB ID4CIW
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.2
PDB ID4CIX
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.9
PDB ID4CIY
Total residue count146
Number of chains1
MethodX-RAY
Resolution2.1
PDB ID4KI7
Total residue count3672
Number of chains24
MethodX-RAY
Resolution2.8
PDB ID4KIJ
Total residue count153
Number of chains1
MethodX-RAY
Resolution2.8
PDB ID4KIU
Total residue count3672
Number of chains24
MethodX-RAY
Resolution2.4
PDB ID4KIW
Total residue count4008
Number of chains24
MethodX-RAY
Resolution2.57
1 15 29 43 57 71 85 99 113 127 141 Range: 4 to 143  |  Coverage: 94% DHquinase_II Range: 3 to 144  |  Coverage: 95% 1 Range: 3 to 146  |  Coverage: 97% 2 Range: 4 to 147  |  Coverage: 97% 3 Range: 1 to 147  |  Coverage: 99% 1
Number of amino acids : 147
Domains assigned based on sequence. Mtb Structural proteome models CHOPIN models
Profile-based domain assignment
Structural/Functional domain familyPfam acc.no./SCOP IDDomain Region
DHquinase_IIPF012204-143
Mtb Structural Proteome models
Model Number1
Model nameRv2537c_3n8k_A
Template3N8K    APDBCREDO
Template coverage3_144
Template Identity(%)100.0
Model coverage(%)95.9
Normalized DOPE score-2.024

Model Number2
Model nameRv2537c_1h05_A
Template1H05    APDBCREDO
Template coverage3_146
Template Identity(%)100.0
Model coverage(%)97.3
Normalized DOPE score-1.982

Model Number3
Model nameRv2537c
Template1H05    APDBCREDO
Template coverage3_146
Template Identity(%)100.0
Model coverage(%)97.3
Normalized DOPE score-1.444

Structure Models from Chopin
Model Number1
Profilec.23.13.1 - 3.40.50.9100
Click for model details
zscore37.67
Residue begin1
Residue end147
Binding pockets
STRING
Cytoscape Web will replace the contents of this div with protein-protein interaction network.
Protein interacting with Rv2537cGene nameConfidence Score
Rv2538caroB0.999
Rv2539caroK0.998
Rv2552caroE0.996
Rv2552caroE0.996
Rv2540caroF0.994
Rv3754tyrA0.983
Rv3838cpheA0.972
Rv3838cpheA0.972
Rv3227aroA0.969
Rv1612trpB0.949
Rv2534cefp0.948
Rv2534cefp0.948
Rv2534cefp0.948
Potential ligand/drug binding sites
Protein ModelPocket NumberDrug Binding Site PMIN ScorePvalue PMINPMAX ScorePvalue PMAX
Rv2537c_1h05_A12w03_ADN_A_1588PDBCREDO0.6320.1430.5160.009
Rv2537c_1h05_A22w03_ADN_B_1588PDBCREDO0.5480.2460.5150.009
Rv2537c_1h05_A12x7h_PFN_A_1372PDBCREDO0.5350.2650.5110.009
Rv2537c_1h05_A14eyl_0RV_B_301PDBCREDO0.5590.2320.5080.010
Rv2537c_1h05_A23s23_CER_A_359PDBCREDO0.5040.3120.5040.010
Rv2537c_1h05_A22xn3_ID8_A_1356PDBCREDO0.6370.1370.5020.011
Rv2537c_1h05_A12axn_EDT_A_737PDBCREDO0.5510.2430.5010.011
Rv2537c_1h05_A12xn3_ID8_A_1356PDBCREDO0.6840.0930.5010.011
Similarity to known drug target from sensitive sequence analysis
No drug targets
List of small molecules tested from TIBLE
  View results in TIBLE page
NameAffinityAssay descriptionDOI
CHEMBL1261Inhibition < 10 %Binding affinity for Mycobacterium tuberculosis DHQase 2 at 20 mMhttp://www.ncbi.nlm.nih.gov/pubmed/16480265
CHEMBL1823557Ki = 250 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823558Ki = 120 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823559Ki = 39 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823560Ki = 35 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823560ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823561Ki = 35 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823561ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823562ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823562Ki = 40 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823563Ki = 188 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823563ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823564Ki = 1100 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823564ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823565Ki = 440 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823565ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823566Ki = 6000 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823566ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823567ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823567Ki = 5100 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823568ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823568Ki = 1240 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823569ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823569Ki = 250 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823570ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823570Ki = 870 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823571ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL1823571Ki = 59 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL187999Ki = 2440 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL188158Ki = 590 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL188524Ki = 54 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL188524Ki = 54 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL189015Ki = 95000 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL189859Ki = 2125 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL190265Kd = 200 uMBinding affinity for Mycobacterium tuberculosis DHQase 2http://www.ncbi.nlm.nih.gov/pubmed/16480265
CHEMBL190265Ki = 200 uMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL190424Ki = 150000 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL202311Inhibition < 10 %Binding affinity for Mycobacterium tuberculosis DHQase 2 at 200 uMhttp://www.ncbi.nlm.nih.gov/pubmed/16480265
CHEMBL361695Ki = 1500 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL362122Ki = 1800 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL362504Ki = 17000 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL362505Ki = 1500 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL363381Ki = 20 uMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL365468Ki = 10 uMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL365959Ki = 830 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL425726Ki = 45000 nMInhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2http://www.ncbi.nlm.nih.gov/pubmed/16033267
CHEMBL567136Ki = 235 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL567136ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL567563Ki = 28 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL567563ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL567564ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL567564Ki = 42.5 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL576247ActiveReversible inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CHEMBL576247Ki = 31 nMCompetitive inhibition of Mycobacterium tuberculosis DHQ2http://www.ncbi.nlm.nih.gov/pubmed/21780742
CDD-340899NoneNoneNone
Off-target activity - ligand based from TIBLE
  View results in TIBLE page
Predicted off-targetMethodSummaryFull results
Leukocyte elastase 1HNEPharmMapper3 hydroph + 6 HB + 0 pos/neg + 0 aromLink
Aldose reductase 2DUXPharmMapper4 hydroph + 5 HB + 1 pos/neg + 2 aromLink
Androgen receptor 1GS4PharmMapper5 hydroph + 3 HB + 0 pos/neg + 0 aromLink
Phospholipase A2; membrane associated 1KQUPharmMapper5 hydroph + 2 HB + 1 pos/neg + 0 aromLink
cAMP-specific 3;5-cyclic phosphodiesterase 4D 1XONPharmMapper4 hydroph + 4 HB + 0 pos/neg + 0 aromLink
3-dehydroquinate dehydratase SEAE_value = 6.85e-137 & MaxTC = 0.83Link
3-dehydroquinate dehydratase [-] SEAE_value = 3.91e-83 & MaxTC = 0.83Link
Small molecules involved in protein-protein complex from TIMBAL .Proteins similar to Mtb based on sequence analysis.
Data not available
STITCH interactions  
Chemical NameConfidence scoreMolecular Weight
3-dehydroshikimatePubChem0.997172.135
phosphatePubChem0.99696.9872
1gu1PubChem0.995174.151
3-dehydroquinatePubChem0.992190.151
quinic acidPubChem0.989192.167
glycerolPubChem0.98692.0938
FA6PubChem0.979205.165
Tris-HClPubChem0.979121.135
hydron sulfatePubChem0.978196.157
sulfatePubChem0.97896.0626
XNWPubChem0.969310.299
hydron diphosphatePubChem0.965391.981
NADPPubChem0.943744.413
protocatechuic acidPubChem0.939154.12
DAHPPubChem0.939288.146
pyrroloquinoline quinonePubChem0.934330.206
shikimic acidPubChem0.925174.151
deuteriumPubChem0.92.01588
protiumPubChem0.92.01576
Aids335244PubChem0.9295.245
NADP(H)PubChem0.9745.421
chloridePubChem0.935.453
reduced pyrroloquinoline quinonePubChem0.9332.222
H(+)PubChem0.92.01588
d1xPubChem0.9155.108
hydroxyl radicalsPubChem0.917.0073
DB03739PubChem0.8205.165
DB02801PubChem0.8174.151
chorismatePubChem0.795226.183
1v1jPubChem0.778192.142
tartratePubChem0.756150.087
2-mercaptoethanolPubChem0.778.1334
CB6PubChem0.7350.386
(4R,6R,7S)-4,6,7-trihydroxy-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-benzothiophene-4-carboxylic acidPubChem0.7270.302
JPSPubChem0.7298.355
2c4wPubChem0.7343.317
imidazolePubChem0.768.0773
polyethylene glycolPubChem0.762.0678
ethylene glycol; hydronPubChem0.763.0758
citratePubChem0.7192.124
(4S,6R,7S)-4,6,7-trihydroxy-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-benzothiophene-4-carboxylic acidPubChem0.7270.302