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 544 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 420 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 319 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2JT; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 2JT 1 1
2 G2A 1 1
3 1EM 0.711111 0.878788
4 L2C 0.711111 0.878788
5 DDR 0.711111 0.878788
6 FAW 0.711111 0.878788
7 DGA 0.711111 0.878788
8 TGL 0.622222 0.764706
9 LBR 0.615385 0.852941
10 DAO FTT 0.56 0.647059
11 GYM 0.531915 0.909091
12 1QW 0.531915 0.909091
13 6PH 0.527273 0.659091
14 F57 0.527273 0.659091
15 7PH 0.527273 0.659091
16 3PH 0.527273 0.659091
17 LPP 0.527273 0.659091
18 PX2 0.517857 0.636364
19 PX8 0.517857 0.636364
20 7P9 0.517857 0.659091
21 8ND 0.5 0.627907
22 PA8 0.5 0.636364
23 LHG 0.5 0.666667
24 PGT 0.5 0.666667
25 BQ9 0.492063 0.852941
26 14U 0.477273 0.6
27 M7U 0.47619 0.659091
28 CD4 0.467742 0.659091
29 PD7 0.464286 0.659091
30 AGA 0.461538 0.666667
31 CDL 0.460317 0.613636
32 CUY 0.456522 0.625
33 CNS 0.456522 0.625
34 6UL 0.456522 0.625
35 PCJ 0.455882 0.604167
36 D21 0.453125 0.644444
37 OLC 0.446429 0.882353
38 OLB 0.446429 0.882353
39 D3D 0.43662 0.652174
40 PGW 0.43662 0.652174
41 CN3 0.434783 0.659091
42 PGV 0.430556 0.652174
43 DR9 0.430556 0.652174
44 PII 0.426471 0.612245
45 P6L 0.424658 0.652174
46 PGK 0.424658 0.625
47 MVC 0.421053 0.882353
48 OZ2 0.418919 0.652174
49 NKO 0.410714 0.659091
50 NKN 0.410714 0.659091
51 PGM 0.409836 0.681818
52 PJZ 0.409091 0.685714
53 P3A 0.407895 0.652174
54 DGG 0.407895 0.625
55 T80 0.407407 0.705882
56 CN6 0.405797 0.659091
57 78M 0.403509 0.882353
58 78N 0.403509 0.882353
59 44E 0.403509 0.659091
60 TWN 0.403226 0.615385
61 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
APoc FAQ
Feedback