Receptor
PDB id Resolution Class Description Source Keywords
3V5W 2.07 Å EC: 2.7.11.15 HUMAN G PROTEIN-COUPLED RECEPTOR KINASE 2 IN COMPLEX WITH SO GBETAGAMMA SUBUNITS AND PAROXETINE HOMO SAPIENS INHIBITOR COMPLEX PROTEIN KINASE BETA PROPELLER RGS HOMOLDOMAIN PLECKSTRIN HOMOLOGY DOMAIN KINASE SIGNAL TRANSDUCPERIPHERAL MEMBRANE PROTEIN TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: PAROXETINE IS A DIRECT INHIBITOR OF G PROTEIN-COUPL RECEPTOR KINASE 2 AND INCREASES MYOCARDIAL CONTRACT ACS CHEM.BIOL. V. 7 1830 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8PR A:701;
Valid;
none;
ic50 = 3.16 uM
329.365 C19 H20 F N O3 c1cc(...
MG A:702;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PVW 2.49 Å EC: 2.7.11.15 BOVINE GRK2 IN COMPLEX WITH GBETAGAMMA SUBUNITS AND A SELECT INHIBITOR (CMPD103A) BOS TAURUS TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP-BINDING IMEMBRANE TRANSFERASE-SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: MOLECULAR MECHANISM OF SELECTIVITY AMONG G PROTEIN-RECEPTOR KINASE 2 INHIBITORS. MOL.PHARMACOL. V. 80 294 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 4MK0 ic50 = 3.2 uM 29X C20 H19 F N2 O2 c1cc(ccc1[....
6 5UKL ic50 = 0.63 uM SIX C26 H29 F N4 O4 c1cc(c(cc1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVW ic50 = 54 nM QRX C24 H23 F2 N7 O CCCn1c(nnc....
2 5WG4 - AFV C26 H26 F N5 O2 c1ccnc(c1)....
3 3PVU ic50 = 290 nM QRW C24 H21 F3 N6 O Cn1c(nnc1c....
4 3V5W ic50 = 3.16 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
5 4MK0 ic50 = 3.2 uM 29X C20 H19 F N2 O2 c1cc(ccc1[....
6 5UKL ic50 = 0.63 uM SIX C26 H29 F N4 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8PR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8PR 1 1
2 29X 0.571429 0.766667
3 SIX 0.528302 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PVW; Ligand: QRX; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 3pvw.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3BU5 ATP 31.3725
2 2YAB AMP 36.5651
3 2YAB AMP 36.5651
4 6I2P ACP 36.7857
5 3M2W L8I 38.1271
6 2F2U M77 40.796
7 4FG8 ATP 40.9524
8 2VN9 GVD 42.1927
9 5JZJ AN2 43.4343
10 5G1X ADP 43.5088
11 5LXM ADP 43.8163
12 6C0T EE4 46.6859
13 4WNK 453 49.4983
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