Receptor
PDB id Resolution Class Description Source Keywords
5ICJ 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS TRANSCRI REPRESSOR ETHR2 IN COMPLEX WITH BDM41420 MYCOBACTERIUM TUBERCULOSIS HELIX-TURN-HELIX DNA BINDING PROTEIN TETR FAMILY TRANSCRIPREGULATORY REPRESSOR INHIBITOR TRANSCRIPTION REPRESSOR-INCOMPLEX
Ref.: REVERSION OF ANTIBIOTIC RESISTANCE IN MYCOBACTERIUM TUBERCULOSIS BY SPIROISOXAZOLINE SMART-420. SCIENCE V. 355 1206 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
69Y B:301;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
340.34 C17 H19 F3 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HS2 1.87 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ETHR2 IN COMPLEX WITH COMPOUND 31 (BDM76150) MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) HELIX-TURN-HELIX TETR-FAMILY COMPLEX INHIBITOR DRUG DESITUBERCULOSIS ETHIONAMIDE DNA BINDING PROTEIN
Ref.: A FRAGMENT-BASED APPROACH TOWARDS THE DISCOVERY OF N-SUBSTITUTED TROPINONES AS INHIBITORS OF MYCOBACTE TUBERCULOSIS TRANSCRIPTIONAL REGULATOR ETHR2. EUR J MED CHEM V. 167 426 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6HRX ic50 = 0.00000001 M GO8 C8 H11 N5 S CC(C)Sc1[n....
2 6HS0 ic50 = 0.00000001 M GNW C11 H15 Cl N2 c1cc(cc(c1....
3 6HRW ic50 = 1 uM GNK C15 H18 Cl N O c1cc(ccc1C....
4 5ICJ - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
5 5N7O - 69Y C17 H19 F3 N2 O2 c1ccc(cc1)....
6 6HRZ - GO2 C8 H8 N4 S [H]/N=C(/N....
7 6HRY - GOE C10 H15 N3 O CCCNC(=O)N....
8 6HS1 ic50 = 0.00000001 M GO5 C16 H20 Cl N O c1cc(ccc1C....
9 6HS2 ic50 = 0.00000001 M GNZ C16 H18 F3 N O c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 69Y; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 69Y 1 1
2 GH5 0.418605 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: 69Y; Similar ligands found: 3
No: Ligand Similarity coefficient
1 3SE 0.8819
2 O8G 0.8689
3 812 0.8614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HS2; Ligand: GNZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6hs2.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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