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Receptor
PDB id Resolution Class Description Source Keywords
4ZSL 2.25 Å EC: 2.7.11.24 MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: DISCOVERY OF A NOVEL ALLOSTERIC INHIBITOR-BINDING S ERK5: COMPARISON WITH THE CANONICAL KINASE HINGE AT SITE. ACTA CRYSTALLOGR D STRUCT V. 72 682 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:406;
A:403;
A:404;
A:402;
A:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4QZ A:401;
Valid;
none;
submit data
356.809 C17 H17 Cl N6 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BYZ 1.65 Å EC: 2.7.11.24 ERK5 IN COMPLEX WITH SMALL MOLECULE HOMO SAPIENS ERK5 KINASE INHIBITOR TRANSFERASE
Ref.: DISCOVERY OF A NOVEL ALLOSTERIC INHIBITOR-BINDING S ERK5: COMPARISON WITH THE CANONICAL KINASE HINGE AT SITE. ACTA CRYSTALLOGR D STRUCT V. 72 682 2016 BIOL
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
2 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
3 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
4 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
2 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
3 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
4 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
2 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
3 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
4 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
5 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
6 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
7 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
8 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4QZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4QZ 1 1
2 4QX 0.691176 0.943396
3 4R0 0.457831 0.943396
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BYZ; Ligand: 4WE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5byz.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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