Receptor
PDB id Resolution Class Description Source Keywords
5X93 2.2 Å EC: 3.2.1.17 HUMAN ENDOTHELIN RECEPTOR TYPE-B IN COMPLEX WITH ANTAGONIST HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 ALPHA HELICAL SIGNALING PROTEIN
Ref.: X-RAY STRUCTURES OF ENDOTHELIN ETB RECEPTOR BOUND T CLINICAL ANTAGONIST BOSENTAN AND ITS ANALOG NAT. STRUCT. MOL. BIOL. V. 24 758 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K87 A:1201;
 Valid;
 none;
 ic50 = 150 nM
682.789 C36 H38 N6 O6 S Cc1cc...
OLC A:1202;
A:1209;
A:1207;
A:1206;
A:1204;
A:1205;
A:1203;
A:1211;
A:1208;
A:1210;
A:1212;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
SO4 A:1215;
A:1217;
A:1216;
A:1214;
A:1218;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
CLR A:1213;
 Invalid;
 none;
 submit data
386.654 C27 H46 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X93 2.2 Å EC: 3.2.1.17 HUMAN ENDOTHELIN RECEPTOR TYPE-B IN COMPLEX WITH ANTAGONIST HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 ALPHA HELICAL SIGNALING PROTEIN
Ref.: X-RAY STRUCTURES OF ENDOTHELIN ETB RECEPTOR BOUND T CLINICAL ANTAGONIST BOSENTAN AND ITS ANALOG NAT. STRUCT. MOL. BIOL. V. 24 758 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
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: K87; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 K87 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: K87; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X93; Ligand: K87; 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: 5x93.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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