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
6IE8 2 Å NON-ENZYME: OTHER RAMR IN COMPLEX WITH CHOLIC ACID SALMONELLA TYPHIMURIUM (STRAIN 14028S 2262) TRANSCRIPTIONAL REGULATOR TETR FAMILY TRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF THE MULTIDRUG RESISTANCE REGUL COMPLEXED WITH BILE ACIDS. SCI REP V. 9 177 2019
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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....
4 6KO9 - XZ1 C15 H11 Cl F N3 O2 COc1cc2c(c....
5 6IE8 Kd = 60.5 uM CHD C24 H40 O5 C[C@H](CCC....
6 6IE9 Kd = 65.3 uM JN3 C24 H40 O4 C[C@H](CCC....
7 6KO7 - ET C21 H20 N3 CC[n+]1c2c....
8 6KO8 - CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: ET; Similar ligands found: 19
No: Ligand Similarity coefficient
1 3RH 0.9102
2 65Z 0.9075
3 4PX 0.8963
4 1M1 0.8932
5 L32 0.8860
6 5SB 0.8857
7 2T6 0.8800
8 6JJ 0.8761
9 9GW 0.8713
10 Q9G 0.8703
11 YGL 0.8676
12 9GT 0.8676
13 7M5 0.8673
14 5M8 0.8670
15 LZL 0.8669
16 TC8 0.8660
17 5JW 0.8638
18 M2N 0.8623
19 DAN 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6IE8; Ligand: CHD; 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: 6ie8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6IE8; Ligand: CHD; 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: 6ie8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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