Receptor
PDB id Resolution Class Description Source Keywords
6PS2 2.4 Å EC: 3.2.1.17 XFEL BETA2 AR STRUCTURE BY LIGAND EXCHANGE FROM TIMOLOL TO A HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 GPCR COMPLEX-LCP METHOD SBDD DRUG DESIGN XFEL LCP-SFX EXCHANGE TIMOLOL ALPRENOLOL MEMBRANE PROTEIN B2AR BETA
Ref.: TOWARD G PROTEIN-COUPLED RECEPTOR STRUCTURE-BASED D DESIGN USING X-RAY LASERS. IUCRJ V. 6 1106 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLB A:1208;
A:1207;
A:1206;
A:1210;
A:1205;
A:1203;
A:1204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
SO4 A:1212;
A:1214;
A:1211;
A:1213;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
OLC A:1215;
A:1209;
A:1216;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
OLA A:1218;
A:1217;
A:1219;
A:1220;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
CLR A:1202;
 Invalid;
 none;
 submit data
386.654 C27 H46 O CC(C)...
JTZ A:1201;
 Valid;
 none;
 Ki = 1 nM
249.349 C15 H23 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PS3 2.5 Å EC: 3.2.1.17 XFEL BETA2 AR STRUCTURE BY LIGAND EXCHANGE FROM TIMOLOL TO C HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 GPCR COMPLEX-LCP METHOD SBDD DRUG DESIGN XFEL LCP-SFX EXCHANGE TIMOLOL CAVEDILOL B2AR BETA2AR MEMBRANE PROTE
Ref.: TOWARD G PROTEIN-COUPLED RECEPTOR STRUCTURE-BASED D DESIGN USING X-RAY LASERS. IUCRJ V. 6 1106 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
5 3ODU - ITD C21 H34 N4 S2 CC1(CN2C(=....
6 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
7 4PHU Kd = 12.04 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
8 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JTZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 JTZ 1 1
2 SNP 0.454545 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: JTZ; Similar ligands found: 5
No: Ligand Similarity coefficient
1 1BD 0.8862
2 GLA BEZ 0.8691
3 XTK 0.8673
4 GAA 0.8662
5 P32 0.8660
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PS3; Ligand: CVD; 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: 6ps3.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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