Receptor
PDB id Resolution Class Description Source Keywords
5EDE 2.2 Å EC: 3.1.4.17 HUMAN PDE10A IN COMPLEX WITH 1-(4-CHLORO-PHENYL)-3-METHYL-1H 3-C]PYRAZOLE-5-CARBOXYLIC ACID (TETRAHYDRO-FURAN-2-YLMETHYL2 .2A HOMO SAPIENS PHOSPHODIESTERASE PDE10 HYDROLASE
Ref.: A REAL-WORLD PERSPECTIVE ON MOLECULAR DESIGN. J.MED.CHEM. V. 59 4087 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:801;
D:801;
C:801;
A:801;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
MG B:802;
D:802;
A:802;
C:802;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GOL A:803;
B:803;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
5M6 D:803;
C:803;
A:804;
B:804;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
375.872 C18 H18 Cl N3 O2 S Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EDE 2.2 Å EC: 3.1.4.17 HUMAN PDE10A IN COMPLEX WITH 1-(4-CHLORO-PHENYL)-3-METHYL-1H 3-C]PYRAZOLE-5-CARBOXYLIC ACID (TETRAHYDRO-FURAN-2-YLMETHYL2 .2A HOMO SAPIENS PHOSPHODIESTERASE PDE10 HYDROLASE
Ref.: A REAL-WORLD PERSPECTIVE ON MOLECULAR DESIGN. J.MED.CHEM. V. 59 4087 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5EDE - 5M6 C18 H18 Cl N3 O2 S Cc1c2cc(sc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5EDE - 5M6 C18 H18 Cl N3 O2 S Cc1c2cc(sc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5EDE - 5M6 C18 H18 Cl N3 O2 S Cc1c2cc(sc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5M6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5M6 1 1
2 S8P 0.418605 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 5M6; Similar ligands found: 6
No: Ligand Similarity coefficient
1 SJJ 0.9071
2 5TE 0.8879
3 0J6 0.8816
4 LI3 0.8675
5 4QZ 0.8653
6 3D2 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EDE; Ligand: 5M6; 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: 5ede.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EDE; Ligand: 5M6; 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: 5ede.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ede.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ede.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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