Receptor
PDB id Resolution Class Description Source Keywords
6ie9 1.78 Å NON-ENZYME: OTHER RAMR IN COMPLEX WITH CHENODEOXYCHOLIC 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:201;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
JN3 A:200;
 Valid;
 none;
 Kd = 65.3 uM
392.572 C24 H40 O4 C[C@H...
View in 3D viewer
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: JN3; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 JN3 1 1
2 CHO 0.775 0.714286
3 4OA 0.609756 0.972222
4 CHD 0.6 1
5 CHC 0.563218 0.972222
6 DXC 0.478261 1
7 GCH 0.474747 0.714286
8 LHP 0.447917 0.846154
9 LOA 0.442105 0.868421
10 3KL 0.44086 0.891892
11 D0O 0.4375 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: JN3; Similar ligands found: 4
No: Ligand Similarity coefficient
1 1N7 0.9090
2 30Q 0.8989
3 3G6 0.8816
4 TH2 0.8643
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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