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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...
View in 3D viewer
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: 42
This union binding pocket(no: 1) in the query (biounit: 3qqa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 4F4S EFO None
4 1ZEI CRS None
5 1MID LAP None
6 4LH7 NMN 1.38889
7 3U1T MLI 1.85185
8 5X80 SAL 1.875
9 6A0S NDP 2.77778
10 2GWH PCI 2.77778
11 5UC9 MYR 2.77778
12 2UW1 GVM 2.77778
13 5Y02 HBX 2.80374
14 5Y02 MXN 2.80374
15 1ZED PNP 3.24074
16 1UI0 URA 3.41463
17 4UMJ BFQ 3.7037
18 5ZMY TAR 5.09259
19 6FS8 E4Z 5.36585
20 3I9U DTU 6.94444
21 6MDE MEV 7.40741
22 4MRP GSH 7.40741
23 3V78 ET 7.69231
24 6CB2 OLC 7.87037
25 1XZ3 ICF 9.1954
26 5LX9 OLB 9.25926
27 4MGA 27L 10.1852
28 1L0I PSR 10.2564
29 4L9Z OXL 11.5741
30 3KP6 SAL 12.5828
31 4YSX E23 12.8205
32 3RMK BML 13.253
33 4URX FK1 14.5946
34 5C1M OLC 16
35 6BVK EAV 16.1677
36 6BVM EBV 16.1677
37 6BVL EBY 16.1677
38 6BVJ EAS 16.1677
39 6BVI EC4 16.1677
40 1T0S BML 17.4419
41 1TUK PGM 17.9104
42 1ECM TSA 33.945
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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