Receptor
PDB id Resolution Class Description Source Keywords
6rjl 1.28 Å NON-ENZYME: OTHER FRAGMENT AZ-018 BINDING AT THE TAZPS89/14-3-3 SIGMA INTERFAC HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K5Z P:201;
 Valid;
 none;
 submit data
259.37 C14 H17 N3 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RHC 1.2 Å NON-ENZYME: OTHER FRAGMENT AZ-003 BINDING AT THE TAZPS89/14-3-3 SIGMA INTERFAC HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6RHC - K48 C11 H11 N3 S [H]/N=C(c1....
2 6RJL - K5Z C14 H17 N3 S [H]/N=C(c1....
3 6RP6 - KDK C17 H21 N3 S [H]/N=C(/c....
4 6SLW - L1T C12 H12 N2 S [H]/N=C(c1....
5 6RJQ - JT2 C13 H18 N4 S2 [H]/N=C(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6RHC - K48 C11 H11 N3 S [H]/N=C(c1....
2 6RJL - K5Z C14 H17 N3 S [H]/N=C(c1....
3 6RP6 - KDK C17 H21 N3 S [H]/N=C(/c....
4 6SLW - L1T C12 H12 N2 S [H]/N=C(c1....
5 6RJQ - JT2 C13 H18 N4 S2 [H]/N=C(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6RHC - K48 C11 H11 N3 S [H]/N=C(c1....
2 6RJL - K5Z C14 H17 N3 S [H]/N=C(c1....
3 6RP6 - KDK C17 H21 N3 S [H]/N=C(/c....
4 6SLW - L1T C12 H12 N2 S [H]/N=C(c1....
5 6RJQ - JT2 C13 H18 N4 S2 [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K5Z; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 K5Z 1 1
2 K6W 0.551724 0.72973
3 KDK 0.477612 0.755556
4 K48 0.472727 0.65
5 LFQ 0.464286 0.722222
6 K6Z 0.428571 0.619048
Similar Ligands (3D)
Ligand no: 1; Ligand: K5Z; Similar ligands found: 10
No: Ligand Similarity coefficient
1 KLB 0.9254
2 YJD 0.9149
3 5DZ 0.8943
4 5E0 0.8867
5 GOH 0.8726
6 9GW 0.8680
7 RF7 0.8664
8 NIM 0.8655
9 L1T 0.8583
10 89J 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RHC; Ligand: K48; 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: 6rhc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RHC; Ligand: K48; 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: 6rhc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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