Receptor
PDB id Resolution Class Description Source Keywords
6EI4 2 Å EC: 1.14.18.1 CRYSTAL STRUCTURE OF TYROSINASE FROM BACILLUS MEGATERIUM WIT INHIBITOR IN THE ACTIVE SITE BACILLUS MEGATERIUM TYROSINASE INHIBITOR LIGAND OXIDOREDUCTASE
Ref.: TARGETING TYROSINASE: DEVELOPMENT AND STRUCTURAL IN NOVEL INHIBITORS BEARING ARYLPIPERIDINE AND ARYLPIP FRAGMENTS. J. MED. CHEM. V. 61 3908 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:303;
B:303;
A:302;
B:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
B5N B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
312.381 C19 H21 F N2 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QXD 2.32 Å EC: 1.14.18.1 CRYSTAL STRUCTURE OF TYROSINASE FROM BACILLUS MEGATERIUM WIT INHIBITOR IN THE ACTIVE SITE. BACILLUS MEGATERIUM TYROSINASE INHIBITOR LIGAND OXIDOREDUCTASE
Ref.: EXPLOITING THE 1-(4-FLUOROBENZYL)PIPERAZINE FRAGMEN DEVELOPMENT OF NOVEL TYROSINASE INHIBITORS AS ANTI-MELANOGENIC AGENTS: DESIGN, SYNTHESIS, STRUCTU INSIGHTS AND BIOLOGICAL PROFILE. EUR.J.MED.CHEM. V. 178 380 2019
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6QXD ic50 = 0.96 uM JKB C18 H17 F N4 O5 c1cc(ccc1C....
2 4P6R - TYR C9 H11 N O3 c1cc(ccc1C....
3 4P6S - DAH C9 H11 N O4 c1cc(c(cc1....
4 4P6T - YRL C8 H10 O2 c1cc(ccc1C....
5 5I3B Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
6 5I3A Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
7 3NQ1 - KOJ C6 H6 O4 C1=C(OC=C(....
8 6EI4 - B5N C19 H21 F N2 O Cc1ccccc1C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6QXD ic50 = 0.96 uM JKB C18 H17 F N4 O5 c1cc(ccc1C....
2 4P6R - TYR C9 H11 N O3 c1cc(ccc1C....
3 4P6S - DAH C9 H11 N O4 c1cc(c(cc1....
4 4P6T - YRL C8 H10 O2 c1cc(ccc1C....
5 5I3B Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
6 5I3A Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
7 3NQ1 - KOJ C6 H6 O4 C1=C(OC=C(....
8 6EI4 - B5N C19 H21 F N2 O Cc1ccccc1C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6QXD ic50 = 0.96 uM JKB C18 H17 F N4 O5 c1cc(ccc1C....
2 4P6R - TYR C9 H11 N O3 c1cc(ccc1C....
3 4P6S - DAH C9 H11 N O4 c1cc(c(cc1....
4 4P6T - YRL C8 H10 O2 c1cc(ccc1C....
5 5I3B Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
6 5I3A Kd = 9 uM HQE C6 H6 O2 c1cc(ccc1O....
7 3NQ1 - KOJ C6 H6 O4 C1=C(OC=C(....
8 6EI4 - B5N C19 H21 F N2 O Cc1ccccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B5N; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B5N 1 1
2 JKB 0.5 0.704918
3 FKK 0.5 0.602941
Similar Ligands (3D)
Ligand no: 1; Ligand: B5N; Similar ligands found: 3
No: Ligand Similarity coefficient
1 4PI 0.9080
2 M05 0.8913
3 IPK 0.8846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QXD; Ligand: JKB; 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: 6qxd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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