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 473 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 355 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 272 families.
1 4NB5 - 2JT C21 H42 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2JT; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 G2A 1 1
2 2JT 1 1
3 DDR 0.711111 0.878788
4 L2C 0.711111 0.878788
5 DGA 0.711111 0.878788
6 TGL 0.622222 0.764706
7 LBR 0.615385 0.852941
8 GYM 0.531915 0.909091
9 6PH 0.527273 0.659091
10 7PH 0.527273 0.659091
11 3PH 0.527273 0.659091
12 LPP 0.527273 0.659091
13 PX2 0.517857 0.636364
14 7P9 0.517857 0.659091
15 PGT 0.5 0.666667
16 8ND 0.5 0.627907
17 LHG 0.5 0.666667
18 14U 0.477273 0.6
19 M7U 0.47619 0.659091
20 CD4 0.467742 0.659091
21 PD7 0.464286 0.659091
22 AGA 0.461538 0.666667
23 CDL 0.460317 0.613636
24 CNS 0.456522 0.625
25 6UL 0.456522 0.625
26 PCJ 0.455882 0.604167
27 OLC 0.446429 0.882353
28 OLB 0.446429 0.882353
29 PGW 0.43662 0.652174
30 CN3 0.434783 0.659091
31 PGV 0.430556 0.652174
32 DR9 0.430556 0.652174
33 PII 0.426471 0.612245
34 P6L 0.424658 0.652174
35 PGK 0.424658 0.625
36 MVC 0.421053 0.882353
37 OZ2 0.418919 0.652174
38 NKN 0.410714 0.659091
39 PGM 0.409836 0.681818
40 PJZ 0.409091 0.685714
41 DGG 0.407895 0.625
42 P3A 0.407895 0.652174
43 T80 0.407407 0.705882
44 CN6 0.405797 0.659091
45 78N 0.403509 0.882353
46 44E 0.403509 0.659091
47 78M 0.403509 0.882353
48 TWN 0.403226 0.615385
49 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4NB5; Ligand: 2JT; Similar sites found: 82
This union binding pocket(no: 2) in the query (biounit: 4nb5.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UGW GSH 0.0003799 0.51219 None
2 5V4R MGT 0.002622 0.46582 None
3 2JFZ 003 0.01177 0.42915 None
4 1YKI NFZ 0.00475 0.42838 None
5 1YKI FMN 0.005264 0.42267 None
6 2VWA PTY 0.0154 0.42094 None
7 1UO5 PIH 0.03117 0.41897 None
8 4WG0 CHD 0.02248 0.41024 None
9 1GHE ACO 0.00642 0.4088 None
10 4B7P 9UN 0.02147 0.40753 None
11 4LWU 20U 0.008474 0.40722 None
12 5N8V KZZ 0.01583 0.40632 None
13 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01751 0.40413 None
14 4RW3 TDA 0.0036 0.46805 0.662252
15 4RW3 PLM 0.009353 0.46161 0.662252
16 3KMZ EQO 0.005674 0.41577 1.16959
17 4ZOM 4Q3 0.02306 0.42136 1.75439
18 1VPD TLA 0.006812 0.43959 2.33918
19 2ZPA ACO 0.004243 0.41503 2.33918
20 1TMX HGX 0.001929 0.41021 2.33918
21 2QE4 JJ3 0.002726 0.4546 2.92398
22 4TV1 36M 0.0135 0.41424 2.92398
23 4ZBR NPS 0.008942 0.4122 2.92398
24 4ZBR DIF 0.009506 0.4122 2.92398
25 2BJ4 OHT 0.006259 0.40412 2.92398
26 4KCF AKM 0.009534 0.40123 2.92398
27 1BGQ RDC 0.01195 0.40129 3.50877
28 3B6C SDN 0.0008576 0.47515 4.09357
29 4MC3 28U 0.004294 0.4396 4.09357
30 5B4B LP5 0.002318 0.43608 4.09357
31 5F5R ANP 0.006585 0.42524 4.67836
32 2Q2Y ADP 0.01159 0.41474 4.67836
33 2Q2Y MKR 0.01103 0.41474 4.67836
34 1DKF BMS 0.005133 0.41141 4.67836
35 2ZKJ ADP 0.01423 0.41058 4.67836
36 4KVX ACO 0.01078 0.40187 5.12821
37 2Q8H TF4 0.02121 0.41458 5.26316
38 2P1C GG3 0.01316 0.40207 5.26316
39 4I67 G G G RPC 0.003858 0.43186 5.74713
40 2E2R 2OH 0.006857 0.42105 5.84795
41 2I0G I0G 0.02459 0.40786 5.84795
42 4HIA FMN 0.01464 0.40586 6.25
43 5L2J 6UL 0.02558 0.4151 6.43275
44 5L2J 70E 0.02703 0.4151 6.43275
45 2OCI TYC 0.01727 0.40923 6.43275
46 3TDC 0EU 0.00002266 0.59957 7.01754
47 1M2Z BOG 0.0003007 0.53488 7.01754
48 1NF8 BOG 0.003284 0.453 7.01754
49 4P6X HCY 0.002985 0.43516 7.01754
50 5AZC PGT 0.01456 0.43462 7.01754
51 1TV5 N8E 0.01369 0.41393 7.01754
52 3G9E RO7 0.009255 0.41391 7.01754
53 3FUR Z12 0.01938 0.40966 7.01754
54 5TWO 7MV 0.003009 0.4089 7.01754
55 4ORM FMN 0.03466 0.40853 7.01754
56 4ORM ORO 0.03466 0.40853 7.01754
57 4ORM 2V6 0.03466 0.40853 7.01754
58 3SQP 3J8 0.03112 0.40118 7.01754
59 2PRG BRL 0.005329 0.40058 7.01754
60 1GNI OLA 0.02391 0.45106 7.60234
61 3S7O LBV 0.002303 0.43898 7.60234
62 3KDU NKS 0.007473 0.42261 7.60234
63 4X8D 3GC 0.00696 0.4152 8.18713
64 4YSX E23 0.01485 0.41213 8.18713
65 5U98 1KX 0.005261 0.44552 8.77193
66 3G08 FEE 0.01087 0.42726 9.09091
67 4Y2H 49K 0.01181 0.41536 9.35672
68 5G5G FAD 0.0134 0.41465 9.35672
69 5IR4 ZPE 0.02196 0.4045 9.35672
70 3G5D 1N1 0.03026 0.40566 9.94152
71 5OCA 9QZ 0.01359 0.4263 11.1111
72 4WGF HX2 0.01905 0.41809 11.1111
73 2CNT COA 0.008638 0.40616 11.875
74 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001977 0.46957 12.8655
75 4OPC PGT 0.0436 0.41963 12.8655
76 2RKV ZBA 0.008958 0.4179 12.8655
77 4J6C STR 0.01566 0.40655 14.6199
78 1SR7 MOF 0.009478 0.41105 15.2047
79 1XVB 3BR 0.003732 0.43256 16.3743
80 3HYW DCQ 0.0152 0.41587 16.9591
81 2ZCQ B65 0.00587 0.43249 18.7134
82 3SCM LGN 0.01079 0.42816 25.1462
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