Receptor
PDB id Resolution Class Description Source Keywords
4NB5 1.64 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS DNA BINDING DNA BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 289 16526 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2JT C:201;
B:201;
Valid;
Valid;
none;
none;
submit data
358.556 C21 H42 O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NB5 1.64 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS DNA BINDING DNA BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 289 16526 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2JT; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 G2A 1 1
2 2JT 1 1
3 FAW 0.711111 0.878788
4 DGA 0.711111 0.878788
5 L2C 0.711111 0.878788
6 DDR 0.711111 0.878788
7 TGL 0.622222 0.764706
8 LBR 0.615385 0.852941
9 DAO FTT 0.56 0.647059
10 1QW 0.531915 0.909091
11 GYM 0.531915 0.909091
12 LPP 0.527273 0.659091
13 3PH 0.527273 0.659091
14 F57 0.527273 0.659091
15 6PH 0.527273 0.659091
16 7PH 0.527273 0.659091
17 7P9 0.517857 0.659091
18 PX8 0.517857 0.636364
19 PX2 0.517857 0.636364
20 8ND 0.5 0.627907
21 LHG 0.5 0.666667
22 PGT 0.5 0.666667
23 14U 0.477273 0.6
24 M7U 0.47619 0.659091
25 CD4 0.467742 0.659091
26 PD7 0.464286 0.659091
27 AGA 0.461538 0.666667
28 CDL 0.460317 0.613636
29 6UL 0.456522 0.625
30 CUY 0.456522 0.625
31 CNS 0.456522 0.625
32 PCJ 0.455882 0.604167
33 D21 0.453125 0.644444
34 OLC 0.446429 0.882353
35 OLB 0.446429 0.882353
36 D3D 0.43662 0.652174
37 PGW 0.43662 0.652174
38 CN3 0.434783 0.659091
39 DR9 0.430556 0.652174
40 PGV 0.430556 0.652174
41 PII 0.426471 0.612245
42 P6L 0.424658 0.652174
43 PGK 0.424658 0.625
44 MVC 0.421053 0.882353
45 OZ2 0.418919 0.652174
46 NKO 0.410714 0.659091
47 NKN 0.410714 0.659091
48 PGM 0.409836 0.681818
49 PJZ 0.409091 0.685714
50 P3A 0.407895 0.652174
51 DGG 0.407895 0.625
52 T80 0.407407 0.705882
53 CN6 0.405797 0.659091
54 44E 0.403509 0.659091
55 78N 0.403509 0.882353
56 78M 0.403509 0.882353
57 TWN 0.403226 0.615385
58 KTC 0.4 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NB5; Ligand: 2JT; 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: 4nb5.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4NB5; Ligand: 2JT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nb5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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