Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TCH A:211;
Valid;
none;
Kd = 1.5 uM
515.703 C26 H45 N O7 S 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 1443 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 1205 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 1039 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
Ligand no: 1; Ligand: TCH; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TCH 1 1
2 GCH 0.771739 0.666667
3 CPS 0.737864 0.828947
4 1N7 0.726415 0.833333
5 6SB 0.666667 0.985075
6 TUD 0.653061 0.985075
7 5D5 0.653061 0.985075
8 CHO 0.485981 0.666667
9 7CW 0.433071 0.607595
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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