Receptor
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:605;
A:606;
A:603;
A:607;
A:602;
A:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
KQQ A:601;
 Valid;
 none;
 ic50 = 0.125 uM
548.66 C27 H32 N8 O3 S CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PNI 1.85 Å EC: 2.7.11.14 BOVINE G PROTEIN-COUPLED RECEPTOR KINASE 1 IN COMPLEX WITH G BOS TAURUS AGC FAMILY KINASE SER/THR KINASE RGS HOMOLOGY DOMAIN G PRCOUPLED RECEPTOR KINASE GRK GRK1 RHODOPSIN KINASE HYDROGPCR PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: IDENTIFICATION AND STRUCTURE-FUNCTION ANALYSIS OF S SELECTIVE G PROTEIN-COUPLED RECEPTOR KINASE INHIBIT ACS CHEM.BIOL. V. 10 310 2015
Members (2)
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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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[....
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: KQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KQQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KQQ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GS2 0.8683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PNI; Ligand: KQQ; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4pni.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4XH0 ADP 15.1365
2 6AC9 ANP 19.4595
3 6P5S 3NG 23.0769
4 6F3G CJN 29.8305
5 2A19 ANP 34.8592
6 2VN9 GVD 41.5282
7 5LVP ATP 48.5531
8 5LVP ATP 48.5531
Pocket No.: 2; Query (leader) PDB : 4PNI; Ligand: KQQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4pni.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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