Receptor
PDB id Resolution Class Description Source Keywords
3V78 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS HELIX-TURN-HELIX DNA BINDING DOMAIN TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE TRANSCRIP REGULATOR RV3066 OF MYCOBACTERIUM TUBERCULOSIS. NUCLEIC ACIDS RES. V. 40 9340 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 2.9 uM
314.404 C21 H20 N3 CC[n+...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V78 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRANSCRIPTIONAL REGULATOR MYCOBACTERIUM TUBERCULOSIS HELIX-TURN-HELIX DNA BINDING DOMAIN TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THE TRANSCRIP REGULATOR RV3066 OF MYCOBACTERIUM TUBERCULOSIS. NUCLEIC ACIDS RES. V. 40 9340 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3V78 Kd = 2.9 uM ET C21 H20 N3 CC[n+]1c2c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 3V78 Kd = 2.9 uM ET C21 H20 N3 CC[n+]1c2c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3V78 Kd = 2.9 uM ET C21 H20 N3 CC[n+]1c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ET; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ET 1 1
2 PRM 0.641791 0.705882
3 DCU 0.6 0.660377
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V78; Ligand: ET; 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: 3v78.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3V78; Ligand: ET; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 3v78.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EW5 Y12 0.007065 0.41489 None
2 3OZG SSI 0.009835 0.40418 1.44231
3 5IH1 6BQ 0.0219 0.42242 1.92308
4 5IH1 GDP 0.02293 0.42137 1.92308
5 5D59 78M 0.03205 0.40975 1.92308
6 1SR7 MOF 0.02393 0.4054 1.92308
7 2AX9 BHM 0.006033 0.4442 2.40385
8 2ZCQ B65 0.017 0.424 2.40385
9 2DHC DCE 0.004414 0.4294 2.88462
10 3CV9 VDX 0.01496 0.41312 2.88462
11 4OIV XX9 0.02607 0.41082 3.36538
12 3M6P BB2 0.005082 0.41964 3.62694
13 5LGA 6VH 0.01069 0.42634 3.84615
14 5JE0 AZ8 0.01019 0.42387 3.84615
15 5JE0 SAH 0.01019 0.42387 3.84615
16 5E7V M7E 0.009378 0.42313 3.84615
17 3GL0 HXX 0.001332 0.43966 4.80769
18 5AAN XOC 0.002025 0.45006 4.81283
19 1LBT T80 0.004148 0.42772 5.76923
20 1RDT 570 0.01896 0.40265 5.76923
21 3B9Z CO2 0.02021 0.42017 6.25
22 5W3X ACO 0.019 0.40069 6.25
23 3R96 ACO 0.03357 0.40328 6.38298
24 3R96 AMP 0.03357 0.40328 6.38298
25 3OJI PYV 0.0153 0.40081 6.73077
26 4CZG QH3 0.03691 0.40018 6.89655
27 1M13 HYF 0.01906 0.41034 7.21154
28 1GEG GLC 0.006098 0.40671 7.21154
29 4KWD JF2 0.01761 0.40421 7.21154
30 3QQA TCH 0.01594 0.40327 7.69231
31 1T0S BML 0.01194 0.40763 8.13953
32 3WMX THR 0.0005459 0.47342 8.17308
33 2IYA ZIO 0.009397 0.42037 8.65385
34 2WYA HMG 0.02227 0.40696 8.65385
35 4WN5 MVC 0.01296 0.40759 8.69565
36 3RV5 DXC 0.006401 0.41137 8.98876
37 2A06 SMA 0.02243 0.41014 9.13461
38 4DR9 BB2 0.01058 0.40271 9.375
39 4XCP PLM 0.003723 0.43493 12.3529
40 3KXC PLM 0.01916 0.40242 13.2911
41 2AEL SAZ 0.01377 0.40119 13.4615
42 3LN0 52B 0.03117 0.41513 13.9423
43 4ZOM 4Q3 0.01906 0.40663 13.9423
44 2QJY SMA 0.02078 0.40211 14.4385
45 3CX5 SMA 0.0112 0.41523 16.9231
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