Receptor
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G50 A:1211;
B:1211;
B:1212;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.05 uM
274.269 C15 H14 O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G50; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G50 1 1
2 HPP 0.477273 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2uxi.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2uxi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found: 33
This union binding pocket(no: 3) in the query (biounit: 2uxi.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.01887 0.41488 None
2 1HN4 MJI 0.02935 0.41272 None
3 5JNN 6LM 0.009362 0.40158 None
4 5CSD ACD 0.01936 0.4013 None
5 2Z9I GLY ALA THR VAL 0.01554 0.41994 1.42857
6 3QCQ 3Q0 0.02947 0.42054 1.90476
7 3R9V DXC 0.007132 0.42049 2.38095
8 3S0E EOL 0.003232 0.40053 2.52101
9 4C2V YJA 0.0143 0.40043 2.85714
10 1SR7 MOF 0.01644 0.40013 2.85714
11 3GN8 DEX 0.006979 0.40207 3.33333
12 5L7G 6QE 0.008697 0.40137 3.33333
13 4IGH ORO 0.03259 0.41045 3.80952
14 4IGH 1EA 0.03259 0.41045 3.80952
15 4IGH FMN 0.03259 0.41045 3.80952
16 2J8C U10 0.04133 0.40529 4.28571
17 2J8C SPO 0.04133 0.40529 4.28571
18 3TL1 JRO 0.01807 0.40777 4.40252
19 4BNU 9KQ 0.0089 0.40093 4.7619
20 3RET SAL 0.0006611 0.42788 4.9505
21 3RET PYR 0.0006611 0.42788 4.9505
22 3B9Z CO2 0.01801 0.41779 5.2381
23 2AX9 BHM 0.02293 0.4018 5.71429
24 4ZBR DIF 0.01174 0.40801 6.66667
25 4ZBR NPS 0.01105 0.40801 6.66667
26 5EXA 5SO 0.01942 0.40188 8.57143
27 1YKD CMP 0.002288 0.41548 9.04762
28 3T6E UQ9 0.01922 0.40249 9.04762
29 4G8R 96P 0.02449 0.40533 10.4762
30 1XVB BHL 0.02122 0.40244 12.381
31 3LSJ COA PLM 0.005328 0.41396 15.7143
32 3LSJ PLM COA 0.01143 0.40352 15.7143
33 2OBD PCW 0.007095 0.4155 19.0476
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