Receptor
PDB id Resolution Class Description Source Keywords
3QPS 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOB JEJUNI CAMPYLOBACTER JEJUNI ALPHA-HELICAL HELIX-TURN-HELIX DNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REPRESSOR DRUG BINDING TRANSCRI
Ref.: CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOBACTER JEJUNI. PROTEIN SCI. V. 20 712 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:211;
 Valid;
 none;
 Kd = 2.5 uM
408.571 C24 H40 O5 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QQA 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOB JEJUNI CAMPYLOBACTER JEJUNI ALPHA-HELICAL HELIX-TURN-HELIX DNA-BINDING TRANSCRIPTION REGULATION TRANSCRIPTION REPRESSOR DRUG BINDING TRANSCRI
Ref.: CRYSTAL STRUCTURES OF CMER-BILE ACID COMPLEXES FROM CAMPYLOBACTER JEJUNI. PROTEIN SCI. V. 20 712 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3QQA Kd = 1.5 uM TCH C26 H45 N O7 S C[C@H](CCC....
2 3QPS Kd = 2.5 uM CHD C24 H40 O5 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CHD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CHD 1 1
2 GCH 0.785714 0.714286
3 DXC 0.609195 1
4 JN3 0.6 1
5 4OA 0.478261 0.972222
6 CHO 0.474747 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: CHD; Similar ligands found: 14
No: Ligand Similarity coefficient
1 3KL 0.9562
2 CHC 0.9426
3 K2B 0.9292
4 1N7 0.9233
5 30Q 0.9140
6 LOA 0.8949
7 TH2 0.8870
8 3G6 0.8852
9 LHP 0.8752
10 D0O 0.8735
11 CLR 0.8639
12 BLD 0.8607
13 DTX 0.8548
14 DOG 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QQA; Ligand: TCH; 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: 3qqa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QQA; Ligand: TCH; 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: 3qqa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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