Receptor
PDB id Resolution Class Description Source Keywords
4X7H 2 Å EC: 2.7.11.1 CO-CRYSTAL STRUCTURE OF PERK BOUND TO N-{5-[(6,7-DIMETHOXYQU YL)OXY]PYRIDIN-2-YL}-1-METHYL-3-OXO-2-PHENYL-5-(PYRIDIN-4-YD IHYDRO-1H-PYRAZOLE-4-CARBOXAMIDE INHIBITOR HOMO SAPIENS CATALYTIC DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEXTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 1H-PYRAZOL-3(2H)-ONES AS POTENT AND SE INHIBITORS OF PROTEIN KINASE R-LIKE ENDOPLASMIC RET KINASE (PERK). J.MED.CHEM. V. 58 1426 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3Z2 A:1101;
 Valid;
 none;
 submit data
574.586 C32 H26 N6 O5 CN1C(...
SO4 A:1102;
A:1103;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
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 133 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 101 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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6N3O ic50 = 2.4 nM KA7 C18 H12 Cl F2 N5 O3 S COc1c(cc(c....
2 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
3 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
4 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
5 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
6 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
7 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
8 1ZY5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3Z2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3Z2 1 1
2 FPW 0.576271 0.846154
3 FPU 0.5 0.652174
4 03X 0.47619 0.907692
Similar Ligands (3D)
Ligand no: 1; Ligand: 3Z2; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 3
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 2XMY CDK 39.9329
3 2VN9 GVD 41.1371
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