Receptor
PDB id Resolution Class Description Source Keywords
4WNK 2.42 Å EC: 2.7.11.16 CRYSTAL STRUCTURE OF BOVINE G PROTEIN COUPLED-RECEPTOR KINAS COMPLEX WITH CCG215022 BOS TAURUS G PROTEIN-COUPLED RECEPTOR KINASE 5 HYDROLASE PHOSPHORYLATCARDIOVASCULAR DISEASE LIGASE
Ref.: CRYSTAL STRUCTURE OF G PROTEIN-COUPLED RECEPTOR KIN COMPLEX WITH A RATIONALLY DESIGNED INHIBITOR. J.BIOL.CHEM. V. 290 20649 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:702;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
453 A:701;
Valid;
none;
ic50 = 0.38 uM
499.496 C26 H22 F N7 O3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WNK 2.42 Å EC: 2.7.11.16 CRYSTAL STRUCTURE OF BOVINE G PROTEIN COUPLED-RECEPTOR KINAS COMPLEX WITH CCG215022 BOS TAURUS G PROTEIN-COUPLED RECEPTOR KINASE 5 HYDROLASE PHOSPHORYLATCARDIOVASCULAR DISEASE LIGASE
Ref.: CRYSTAL STRUCTURE OF G PROTEIN-COUPLED RECEPTOR KIN COMPLEX WITH A RATIONALLY DESIGNED INHIBITOR. J.BIOL.CHEM. V. 290 20649 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
2 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
2 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
4 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
5 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 453; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 453 1 1
2 AFV 0.48062 0.644737
Similar Ligands (3D)
Ligand no: 1; Ligand: 453; 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 : 4WNK; Ligand: 453; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 4wnk.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q8Y ADP 14.2091
2 4UX9 ANP 27.4725
3 6I2P ACP 33.2143
4 3M2W L8I 37.4582
5 2YAB AMP 39.8892
6 2YAB AMP 39.8892
7 2VZ6 FEF 39.9361
8 6QF4 ADP 41.5902
9 5LXM ADP 41.6961
10 2VN9 GVD 41.8605
11 7JNT VFA 42.1053
12 7JNT VFA 42.1053
13 5JZJ AN2 43.771
14 6C0T EE4 44.6686
15 4FG8 ATP 45.3968
16 5UKL SIX 45.485
17 5IZF 6J9 AZ1 DAR ACA DAR NH2 48.433
18 6U7C Q1Y 49.1639
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