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...
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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 125 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 95 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 63 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
Ligand no: 1; Ligand: IRE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IRE 1 1
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: 13
This union binding pocket(no: 1) in the query (biounit: 5y80.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6HMR GE5 23.9617
2 3VHE 42Q 24.2812
3 3E7O 35F 31.6294
4 1XJD STU 31.6294
5 3PP0 03Q 33.2268
6 2BPM 529 33.3333
7 2XMY CDK 34.5638
8 6E2O S0L 37.9661
9 2VN9 GVD 40.1993
10 2V7O DRN 42.8115
11 6GCX EUW 44.2029
12 4TWP AXI 48.7085
13 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
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