Receptor
PDB id Resolution Class Description Source Keywords
5Y80 2.5 Å EC: 2.7.11.1 COMPLEX STRUCTURE OF CYCLIN G-ASSOCIATED KINASE WITH GEFITIN HOMO SAPIENS KINASE COMPLEX TRANSFERASE-IMMUNE SYSTEM COMPLEX
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF CYCLIN G-ASS KINASE BY GEFITINIB. CHEMISTRYOPEN V. 7 721 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IRE A:402;
A:401;
 Valid;
Valid;
 none;
none;
 Kd = 1.62 nM
446.902 C22 H24 Cl F N4 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Y80 2.5 Å EC: 2.7.11.1 COMPLEX STRUCTURE OF CYCLIN G-ASSOCIATED KINASE WITH GEFITIN HOMO SAPIENS KINASE COMPLEX TRANSFERASE-IMMUNE SYSTEM COMPLEX
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF CYCLIN G-ASS KINASE BY GEFITINIB. CHEMISTRYOPEN V. 7 721 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5Y80 Kd = 1.62 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5Y80 Kd = 1.62 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 4C58 - 824 C20 H12 N2 O3 c1ccc(cc1)....
2 4Y8D Kd = 0.0089 uM 49J C17 H18 N4 O2 S COc1cc(ccc....
3 5Y80 Kd = 1.62 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IRE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IRE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IRE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 93J 0.8937
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Y80; Ligand: IRE; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 5y80.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 23.9617
2 2JDR L20 23.9617
3 3VHE 42Q 24.2812
4 3E7O 35F 31.6294
5 1XJD STU 31.6294
6 3IOK 1P6 33.2268
7 3PP0 03Q 33.2268
8 2BPM 529 33.3333
9 2XMY CDK 34.5638
10 6E2O S0L 37.9661
11 2VN9 GVD 40.1993
12 2V7O DRN 42.8115
13 6GCX EUW 44.2029
14 3RWP ABQ 48.5611
15 3RWP ABQ 48.5611
16 4TWP AXI 48.7085
17 4TWP AXI 48.7085
Pocket No.: 2; Query (leader) PDB : 5Y80; Ligand: IRE; 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: 5y80.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback