Rv1170

Tuberculist information
Gene namemshB
Protein functionN-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase)
Functional category(tuberculist)intermediary metabolism and respiration
Gene location(kb)1300.3
Molecular mass(da)31742.3
External sites TB Database TubercuList WebTB
Protein sequence
Number of amino acids : 303
	  		  	1    MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIGDRWAQLTADH   60
			  	61   ADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGA  120
			  	121  LVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKF  180
			  	181  YWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAA  240
			  	241  LAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTA  300
			  	301  SGT

Known structures in the PDB
PDB ID1Q74
Total residue count1212
Number of chains4
MethodX-RAY
Resolution1.7
PDB ID1Q7T
Total residue count656
Number of chains2
MethodX-RAY
Resolution1.9
PDB ID4EWL
Total residue count598
Number of chains2
MethodX-RAY
Resolution1.85
1 31 61 91 121 151 181 211 241 271 301 Range: 8 to 158  |  Coverage: 49% PIG-L Range: 3 to 299  |  Coverage: 97% 1 Range: 3 to 299  |  Coverage: 97% 2 Range: 3 to 299  |  Coverage: 97% 1
Number of amino acids : 303
Domains assigned based on sequence. Mtb Structural proteome models CHOPIN models
Profile-based domain assignment
Structural/Functional domain familyPfam acc.no./SCOP IDDomain Region
PIG-LPF025858-158
Mtb Structural Proteome models
Model Number1
Model nameRv1170_1q74_A
Template1Q74    APDBCREDO
Template coverage3_299
Template Identity(%)100.0
Model coverage(%)97.7
Normalized DOPE score-1.436

Model Number2
Model nameRv1170
Template1Q74    APDBCREDO
Template coverage3_299
Template Identity(%)100.0
Model coverage(%)97.7
Normalized DOPE score-1.13

Structure Models from Chopin
Model Number1
Profilec.134.1.1 - 3.40.50.10320
Click for model details
zscore49.68
Residue begin3
Residue end299
Binding pockets
STRING
Cytoscape Web will replace the contents of this div with protein-protein interaction network.
Protein interacting with Rv1170Gene nameConfidence Score
Rv2130cmshC0.983
Rv0486mshA0.901
Rv0486mshA0.901
Potential ligand/drug binding sites
No binding sites identified
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
CHEMBL1088771Inhibition = 19.7 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1088772Inhibition = 6.6 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1088821Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1089085Inhibition = 57.4 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1089085Ki = 167 uMInhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090108Inhibition = 29.4 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090109Activity = 6.07 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 250 uM assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090110Activity = 6.11 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 250 uM assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090111Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090142Inhibition = 11.4 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090802Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090807Inhibition = 17 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090808Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1090809Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1091142Inhibition = 81.6 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092560Inhibition = 15.1 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092561Inhibition = 13.3 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092562Inhibition = 6.1 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092563Inhibition = 14.9 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092564Inhibition = 16.4 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092565Inhibition = 0 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092731Activity = 27 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 250 uM assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092731Vmax = 214 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092731Ratio = 69.4 /M/sRatio of Kcat to Km for Mycobacterium tuberculosis MshBhttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092731Kcat = 0.12 /sActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1092731Km = 1695 uMActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093122Kcat = 0.24 /sActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093122Vmax = 436.6 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093122Km = 347.7 uMActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093122Ratio = 690.3 /M/sRatio of Kcat to Km for Mycobacterium tuberculosis MshBhttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093122Activity = 106 nmol/min/mgActivity at Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 250 uM assessed per mg of protein by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093142Ki = 94 uMInhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093142Inhibition = 81.4 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093143Ki = 16.8 uMInhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093143Inhibition = 94.8 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL1093314Inhibition = 6.7 %Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 at 500 uM after 10 mins by HPLC analysishttp://www.ncbi.nlm.nih.gov/pubmed/20304659
CHEMBL238766IC50 = 7 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
CHEMBL238782IC50 = 101 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
CHEMBL238991IC50 > 200 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
CHEMBL239416IC50 = 10 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
CHEMBL391010IC50 = 28 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
CHEMBL428030IC50 = 105 uMInhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assayhttp://www.ncbi.nlm.nih.gov/pubmed/18020307
Off-target activity - ligand based from TIBLE
  View results in TIBLE page
Predicted off-targetMethodSummaryFull results
3-phosphoinositide-dependent protein kinase 1 2PE1PharmMapper3 hydroph + 4 HB + 0 pos/neg + 0 aromLink
Aldo-keto reductase family 1 member C3 1RY0PharmMapper4 hydroph + 2 HB + 1 pos/neg + 0 aromLink
Peptidyl-prolyl cis-trans isomerase FKBP1A 1FKGPharmMapper4 hydroph + 3 HB + 0 pos/neg + 0 aromLink
Hepatocyte growth factor receptor 3F82PharmMapper8 hydroph + 3 HB + 0 pos/neg + 0 aromLink
Oxysterols receptor LXR-beta 1PQ6PharmMapper7 hydroph + 1 HB + 2 pos/neg + 0 aromLink
Glycogen phosphorylase; muscle form SEAE_value = 2.95e-44 & MaxTC = 0.32Link
trypanothione reductase [-] SEAE_value = 2.17e-23 & MaxTC = 0.52Link
Adenosine A1 receptor SEAE_value = 1.35e-21 & MaxTC = 0.39Link
UDP-3-O-acyl-GlcNAc deacetylase SEAE_value = 8.95e-20 & MaxTC = 0.38Link
Adenosine A2b receptor SEAE_value = 2.8e-15 & MaxTC = 0.37Link
Trypanothione reductase SEAE_value = 5.92e-13 & MaxTC = 0.51Link
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
octyl-beta-D-glucopyranosidePubChem0.979292.369
octylglucosidePubChem0.979292.369
GlcNAc-InsPubChem0.972383.348
glucosaminyl inositolPubChem0.965342.32
desacetylmycothiolPubChem0.956445.463
MA8PubChem0.955444.455
zincPubChem0.91265.409
acetatePubChem0.90959.044
Cpd1g-0PubChem0.9342.32
deuteriumPubChem0.92.01588
cysteinatePubChem0.9121.158
phosphatePubChem0.996.9872
adenosine triphosphatePubChem0.9507.181
sulfatePubChem0.996.0626
protiumPubChem0.92.01576
half-cystinePubChem0.9121.158
1-adgmiPubChem0.9383.348
hydroxyl radicalsPubChem0.917.0073
adenosine monophosphatePubChem0.9347.221
pyrophosphatePubChem0.9177.975
H(+)PubChem0.92.01588
1gymPubChem0.9341.312
Heptaethylene glycol monoethyl etherPubChem0.9354.436
hydron sulfatePubChem0.9196.157
mycothiolPubChem0.738486.491