Receptor
PDB id Resolution Class Description Source Keywords
5A8E 2.4 Å NON-ENZYME: SIGNAL_HORMONE THERMOSTABILISED BETA1-ADRENOCEPTOR WITH RATIONALLY DESIGNED AGONIST 7-METHYLCYANOPINDOLOL BOUND MELEAGRIS GALLOPAVO SIGNALING PROTEIN INVERSE AGONIST
Ref.: PHARMACOLOGICAL ANALYSIS AND STRUCTURE DETERMINATIO 7-METHYLCYANOPINDOLOL-BOUND BETA1-ADRENERGIC RECEPT MOL.PHARMACOL. V. 88 1024 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XTK A:501;
 Valid;
 none;
 Kd = 0.042 nM
301.383 C17 H23 N3 O2 Cc1cc...
MHA A:801;
 Invalid;
 none;
 submit data
190.154 C6 H10 N2 O5 C(C(=...
OLC A:2003;
A:2002;
A:2004;
A:2001;
A:2005;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
NA A:401;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A8E 2.4 Å NON-ENZYME: SIGNAL_HORMONE THERMOSTABILISED BETA1-ADRENOCEPTOR WITH RATIONALLY DESIGNED AGONIST 7-METHYLCYANOPINDOLOL BOUND MELEAGRIS GALLOPAVO SIGNALING PROTEIN INVERSE AGONIST
Ref.: PHARMACOLOGICAL ANALYSIS AND STRUCTURE DETERMINATIO 7-METHYLCYANOPINDOLOL-BOUND BETA1-ADRENERGIC RECEPT MOL.PHARMACOL. V. 88 1024 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
5 7BVQ - CAU C18 H22 N2 O2 CC(C)NC[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XTK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XTK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: XTK; Similar ligands found: 6
No: Ligand Similarity coefficient
1 P32 0.9590
2 CAU 0.9000
3 JTZ 0.8673
4 DGP 0.8584
5 FLF 0.8578
6 0HV 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A8E; Ligand: XTK; 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: 5a8e.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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