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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+...
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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 291 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 247 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 209 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 with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 3v78.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5UGW GSH None
3 6BR8 6OU None
4 2EW5 Y12 None
5 5IH1 6BQ 1.92308
6 5IH1 GDP 1.92308
7 2B4R AES 1.92308
8 2AX9 BHM 2.40385
9 6CB2 OLC 2.40385
10 1YKD CMP 2.40385
11 2ZCQ B65 2.40385
12 5M67 ADE 2.88462
13 5M67 NAD 2.88462
14 5M67 3D1 2.88462
15 2DHC DCE 2.88462
16 5CSD ACD 2.88462
17 4G8R 96P 2.88462
18 4DHY S41 2.88462
19 1PZG A3D 2.88462
20 4UCC ZKW 2.88462
21 6A0S NDP 3.36538
22 5OSW DIU 3.36538
23 4OIV XX9 3.36538
24 4DXJ IPE 3.36538
25 4DXJ 0M9 3.36538
26 4MGA 27L 3.36538
27 5ICK FEZ 3.36538
28 5O0B 9FE 3.7037
29 4URX FK1 3.78378
30 5GQX GLC GLC GLC 3.84615
31 4O4Z N2O 3.84615
32 6H8S FSZ 3.84615
33 6BVK EAV 4.19162
34 6BVM EBV 4.19162
35 6BVJ EAS 4.19162
36 6BVL EBY 4.19162
37 6BVI EC4 4.19162
38 3OND ADN 4.32692
39 3OND NAD 4.32692
40 2VDY HCY 4.32692
41 2O4J VD4 4.32692
42 4LH0 GLV 4.32692
43 6F8A HIS 4.32692
44 3W5N RAM 4.32692
45 5C1M OLC 4.8
46 3GL0 HXX 4.80769
47 4PLT NAI 4.80769
48 3L0E G58 4.80769
49 3JRS A8S 4.80769
50 4OE4 NAD 4.80769
51 5AAN XOC 4.81283
52 2GWH PCI 5.03356
53 1M2Z BOG 5.28846
54 2ZJ1 NAD 5.28846
55 2ZJ1 ARJ 5.28846
56 1B4N GUA 5.28846
57 2R40 EPH 5.28846
58 1LBT T80 5.76923
59 5H62 UDP 5.76923
60 3PVT 3HC 5.76923
61 1RDT 570 5.76923
62 3G4G D71 5.76923
63 2CIX CEJ 6.02007
64 2J8C U10 6.15385
65 3B9Z CO2 6.25
66 3R96 AMP 6.38298
67 3R96 ACO 6.38298
68 6A56 LAT 6.70732
69 2WL9 MBD 6.73077
70 1GEG GLC 7.21154
71 3TDC 0EU 7.21154
72 3SQP 3J8 7.21154
73 4KWD JF2 7.21154
74 3QQA TCH 7.69231
75 3O01 DXC 7.69231
76 4WZ8 3W7 7.69231
77 3ZQE DXC 7.69231
78 3KO0 TFP 7.92079
79 1T0S BML 8.13953
80 3WMX THR 8.17308
81 2BHW NEX 8.17308
82 1H8P PC 8.25688
83 2IYA ZIO 8.65385
84 5G3N X28 8.66142
85 4WN5 MVC 8.69565
86 3RV5 DXC 8.98876
87 2A06 SMA 9.13461
88 3W54 RNB 9.13461
89 3U1T MLI 9.13461
90 5TDU PCR 9.52381
91 5TVI MYR 9.78261
92 6CGN DA 10.5769
93 3HRD FAD 10.625
94 5ZCO CHD 11.0092
95 5W97 CHD 11.0092
96 5Z84 CHD 11.0092
97 2VVM PRO 11.0577
98 3RUG DB6 11.1111
99 5IH9 6BF 11.5385
100 4LY9 S6P 12.0192
101 4F7E 0SH 12.2449
102 4XCP PLM 12.3529
103 5A6B OAN 12.9808
104 3KXC PLM 13.2911
105 2AEL SAZ 13.4615
106 5APK 76E 13.9423
107 3LN0 52B 13.9423
108 3HUJ AGH 13.9423
109 2QJY SMA 14.4385
110 4RJD TFP 15.1515
111 2IBZ SMA 16.6667
112 3CXH SMA 16.9231
113 3CX5 SMA 16.9231
114 2Y69 CHD 17.5
115 1EZV SMA 20
116 1MID LAP 26.3736
Pocket No.: 2; Query (leader) PDB : 3V78; Ligand: ET; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 3v78.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK COA None
2 1RV1 IMZ None
3 1HBK MYR None
4 1S17 GNR None
5 3OZG SSI 1.44231
6 1SR7 MOF 1.92308
7 5N26 CPT 2.1978
8 3A23 GAL 2.40385
9 4WW8 VD9 2.40385
10 1BZY IMU 2.40385
11 3CV9 VDX 2.88462
12 3M6P BB2 3.62694
13 5LGA 6VH 3.84615
14 5JE0 AZ8 3.84615
15 5JE0 SAH 3.84615
16 5E7V M7E 3.84615
17 3UWB BB2 3.8961
18 1G27 BB1 4.16667
19 5W3Y ACO 4.32692
20 1OFL ASG GCD 4.32692
21 3IVM ZPR 5.28846
22 2Y7P SAL 5.28846
23 4OGQ 7PH 6.25
24 4OB6 S2T 6.25
25 5W3X ACO 6.25
26 5O42 BGC 6.73077
27 5O42 9JW 6.73077
28 5O42 NAD 6.73077
29 3OJI PYV 6.73077
30 4CZG QH3 6.89655
31 4ARE FLC 7.21154
32 1M13 HYF 7.21154
33 2WYA HMG 8.65385
34 4DR9 BB2 9.375
35 5LX9 OLB 11.5385
36 6GMN F4E 18.2692
37 4EOX 0S5 23.6453
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