Receptor
PDB id Resolution Class Description Source Keywords
4G31 2.28 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF GSK6414 BOUND TO PERK (R587-R1092, DELE T867) AT 2.28 A RESOLUTION HOMO SAPIENS DELETION MUTANT CATALYTIC DOMAIN SYNTHETIC INHIBITOR TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 7-METHYL-5-(1-{[3-(TRIFLUOROMETHYL)PHENYL]ACETYL}-2 3-DIHYDRO-1H-INDOL-5-YL)-7H-PYRROLO[2,3-D]PYRIMIDIN (GSK2606414), A POTENT AND SELECTIVE FIRST-IN-CLASS INHIBITOR OF PROTEIN KINASE R (PKR)-LIKE ENDOPLASMI RETICULUM KINASE (PERK). J.ME
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0WH A:1102;
Valid;
none;
ic50 = 0.4 nM
451.444 C24 H20 F3 N5 O Cn1cc...
GOL A:1101;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G31 2.28 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF GSK6414 BOUND TO PERK (R587-R1092, DELE T867) AT 2.28 A RESOLUTION HOMO SAPIENS DELETION MUTANT CATALYTIC DOMAIN SYNTHETIC INHIBITOR TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 7-METHYL-5-(1-{[3-(TRIFLUOROMETHYL)PHENYL]ACETYL}-2 3-DIHYDRO-1H-INDOL-5-YL)-7H-PYRROLO[2,3-D]PYRIMIDIN (GSK2606414), A POTENT AND SELECTIVE FIRST-IN-CLASS INHIBITOR OF PROTEIN KINASE R (PKR)-LIKE ENDOPLASMI RETICULUM KINASE (PERK). J.ME
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
7 1ZY5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0WH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0WH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G31; Ligand: 0WH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4g31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1O9U ADZ 35.4515
2 2VN9 GVD 41.1371
APoc FAQ
Feedback