Receptor
PDB id Resolution Class Description Source Keywords
2Y00 2.5 Å NON-ENZYME: SIGNAL_HORMONE TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS PARTIAL AGONIST DOBUTAMINE (CRYSTAL DOB92) MELEAGRIS GALLOPAVO G PROTEIN COUPLED RECEPTOR SEVEN-HELIX RECEPTOR INTEGRAL MPROTEIN THERMOSTABILISING POINT MUTATIONS GPCR RECEPTOR
Ref.: THE STRUCTURAL BASIS FOR AGONIST AND PARTIAL AGONIS ON A BETA1-ADRENERGIC RECEPTOR NATURE V. 469 241 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2CV A:501;
A:502;
A:503;
A:504;
A:505;
B:501;
B:502;
B:503;
B:504;
B:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
379.489 C18 H37 N O7 CCCCC...
NA A:1359;
Part of Protein;
none;
submit data
22.99 Na [Na+]
Y00 A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
301.38 C18 H23 N O3 C[C@H...
Y01 A:401;
A:402;
B:401;
B:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
486.726 C31 H50 O4 CC(C)...
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: Y00; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Y00 1 1
Ligand no: 2; Ligand: Y01; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 Y01 1 1
2 2OB 0.72381 0.857143
3 C3S 0.702128 0.637931
4 CLL 0.690909 0.857143
5 CLR 0.638298 0.853659
6 HC3 0.519608 0.837209
7 K2B 0.471154 0.780488
8 XCA 0.454545 0.883721
9 DL4 0.445455 0.904762
10 LHP 0.427273 0.857143
11 HC9 0.425926 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: Y00; Similar ligands found: 3
No: Ligand Similarity coefficient
1 Y13 0.8784
2 38F 0.8709
3 M68 0.8624
Ligand no: 2; Ligand: Y01; 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 : 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
APoc FAQ
Feedback