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...
View in 3D viewer
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 552 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 426 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 322 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2JT; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 2JT 1 1
2 G2A 1 1
3 DGA 0.711111 0.878788
4 FAW 0.711111 0.878788
5 1EM 0.711111 0.878788
6 DDR 0.711111 0.878788
7 L2C 0.711111 0.878788
8 TGL 0.622222 0.764706
9 LBR 0.615385 0.852941
10 DAO FTT 0.56 0.647059
11 1QW 0.531915 0.909091
12 EKG 0.531915 0.909091
13 GYM 0.531915 0.909091
14 F57 0.527273 0.659091
15 7PH 0.527273 0.659091
16 LPP 0.527273 0.659091
17 6PH 0.527273 0.659091
18 3PH 0.527273 0.659091
19 7P9 0.517857 0.659091
20 PX2 0.517857 0.636364
21 PX8 0.517857 0.636364
22 LHG 0.5 0.666667
23 PGT 0.5 0.666667
24 8ND 0.5 0.627907
25 PA8 0.5 0.636364
26 BQ9 0.492063 0.852941
27 14U 0.477273 0.6
28 M7U 0.47619 0.659091
29 PG8 0.47619 0.666667
30 CD4 0.467742 0.659091
31 PD7 0.464286 0.659091
32 AGA 0.461538 0.666667
33 CDL 0.460317 0.613636
34 CNS 0.456522 0.625
35 6UL 0.456522 0.625
36 CUY 0.456522 0.625
37 PCJ 0.455882 0.604167
38 D21 0.453125 0.644444
39 OLB 0.446429 0.882353
40 OLC 0.446429 0.882353
41 PGW 0.43662 0.652174
42 D3D 0.43662 0.652174
43 CN3 0.434783 0.659091
44 PGV 0.430556 0.652174
45 DR9 0.430556 0.652174
46 PII 0.426471 0.612245
47 P6L 0.424658 0.652174
48 PGK 0.424658 0.625
49 MVC 0.421053 0.882353
50 OZ2 0.418919 0.652174
51 NKO 0.410714 0.659091
52 NKN 0.410714 0.659091
53 PGM 0.409836 0.681818
54 PJZ 0.409091 0.685714
55 DGG 0.407895 0.625
56 P3A 0.407895 0.652174
57 T80 0.407407 0.705882
58 CN6 0.405797 0.659091
59 78M 0.403509 0.882353
60 78N 0.403509 0.882353
61 44E 0.403509 0.659091
62 TWN 0.403226 0.615385
63 KTC 0.4 0.617647
Similar Ligands (3D)
Ligand no: 1; Ligand: 2JT; Similar ligands found: 0
No: Ligand Similarity coefficient
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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