Receptor
PDB id Resolution Class Description Source Keywords
6U26 1.53 Å EC: 3.4.21.- PCSK9 IN COMPLEX WITH COMPOUND 16 HOMO SAPIENS CHOLESTEROL CLEARANCE PCSK9 LDLR AUTOCATALYTIC CLEAVAGE CHOLESTEROL METABOLISM DISULFIDE BOND GLYCOPROTEIN HYDROLIPID METABOLISM PHOSPHOPROTEIN PROTEASE SECRETED SERINPROTEASE INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FROM SCREENING TO TARGETED DEGRADATION: STRATEGIES DISCOVERY AND OPTIMIZATION OF SMALL MOLECULE LIGAND PCSK9. CELL CHEM BIOL V. 27 32 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
063 B:801;
 Valid;
 none;
 submit data
1077.22 C53 H69 F N8 O13 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6U26 1.53 Å EC: 3.4.21.- PCSK9 IN COMPLEX WITH COMPOUND 16 HOMO SAPIENS CHOLESTEROL CLEARANCE PCSK9 LDLR AUTOCATALYTIC CLEAVAGE CHOLESTEROL METABOLISM DISULFIDE BOND GLYCOPROTEIN HYDROLIPID METABOLISM PHOSPHOPROTEIN PROTEASE SECRETED SERINPROTEASE INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: FROM SCREENING TO TARGETED DEGRADATION: STRATEGIES DISCOVERY AND OPTIMIZATION OF SMALL MOLECULE LIGAND PCSK9. CELL CHEM BIOL V. 27 32 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 6U2N - PV7 C23 H23 N3 O5 S C[C@]1(c2c....
2 6U26 - 063 C53 H69 F N8 O13 S C[C@]1(c2c....
3 6U2P - PUV C23 H22 F N3 O5 S C[C@]1(c2c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 6U2N - PV7 C23 H23 N3 O5 S C[C@]1(c2c....
2 6U26 - 063 C53 H69 F N8 O13 S C[C@]1(c2c....
3 6U2P - PUV C23 H22 F N3 O5 S C[C@]1(c2c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6U2N - PV7 C23 H23 N3 O5 S C[C@]1(c2c....
2 6U26 - 063 C53 H69 F N8 O13 S C[C@]1(c2c....
3 6U2P - PUV C23 H22 F N3 O5 S C[C@]1(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 063; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 063 1 1
2 PV7 0.439024 0.788889
3 PUV 0.437126 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 063; 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 : 6U26; Ligand: 063; 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: 6u26.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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