Receptor
PDB id Resolution Class Description Source Keywords
3VVY 1.63 Å NON-ENZYME: OTHER CRYSTAL STRUCUTURE OF THE ETHIDIUM-BOUND FORM OF RAMR (TRANS REGURATOR OF TETR FAMILY) FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM TETR TRANSCRIPTIONAL REGULATOR FAMILY HTH-MOTIF TRANSCRIPTREGULATOR DNA BINDING TRANSCRIPTION REGULATOR
Ref.: THE CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANCE REGUL WITH MULTIPLE DRUGS NAT COMMUN V. 4 2078 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET A:301;
B:301;
D:301;
C:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
314.404 C21 H20 N3 CC[n+...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VVY 1.63 Å NON-ENZYME: OTHER CRYSTAL STRUCUTURE OF THE ETHIDIUM-BOUND FORM OF RAMR (TRANS REGURATOR OF TETR FAMILY) FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM TETR TRANSCRIPTIONAL REGULATOR FAMILY HTH-MOTIF TRANSCRIPTREGULATOR DNA BINDING TRANSCRIPTION REGULATOR
Ref.: THE CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANCE REGUL WITH MULTIPLE DRUGS NAT COMMUN V. 4 2078 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - ET C21 H20 N3 CC[n+]1c2c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - ET C21 H20 N3 CC[n+]1c2c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3VW1 - CVI C25 H30 N3 CN(C)c1ccc....
2 3VW2 - BER C20 H18 N O4 COc1ccc2cc....
3 3VVY - 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 : 3VVY; 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: 3vvy.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VVY; Ligand: ET; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 3vvy.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZJQ NCA 0.02283 0.40523 None
2 5L2J 70E 0.02396 0.40256 3.09278
3 5L2J 6UL 0.02254 0.40256 3.09278
4 1RL4 BL5 0.01245 0.41957 3.19149
5 1JGS SAL 0.008882 0.43962 3.62319
6 1TV5 N8E 0.01813 0.42358 4.63918
7 4MC3 28U 0.03573 0.40159 4.63918
8 3G5N PB2 0.003239 0.46035 5.15464
9 2QE4 JJ3 0.01023 0.41005 5.6701
10 4XCP PLM 0.02382 0.41099 7.05882
11 1J78 VDY 0.02597 0.40482 7.2165
12 5IKH 6BW 0.003291 0.41388 8.76289
13 3G08 FEE 0.01522 0.40408 10.5263
14 1YUC EPH 0.002816 0.40967 11.8557
15 1YOK P6L 0.00628 0.40595 50
Pocket No.: 3; Query (leader) PDB : 3VVY; Ligand: ET; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3vvy.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VVY; Ligand: ET; Similar sites found: 10
This union binding pocket(no: 4) in the query (biounit: 3vvy.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OIV XX9 0.00942 0.4044 1.03093
2 3VRV YSD 0.01443 0.40366 2.57732
3 4X6F 3XU 0.005197 0.41538 3.09278
4 5HCY 60D 0.01085 0.40467 5.15464
5 3UU7 2OH 0.01749 0.41657 5.6701
6 5AAV GW5 0.01061 0.41418 5.6701
7 2C0U FAD NBT 0.006819 0.40932 7.2165
8 3G9E RO7 0.00853 0.4008 7.73196
9 1ZDT PEF 0.005107 0.40215 9.95851
10 5N7O 69Y 0.00082 0.40823 14.0271
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