Receptor
PDB id Resolution Class Description Source Keywords
5EDE 2.2 Å NON-ENZYME: OTHER 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 NON-ENZYME: OTHER 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 1256 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 1068 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 922 families.
1 5EDE - 5M6 C18 H18 Cl N3 O2 S Cc1c2cc(sc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5M6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5M6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 5ede.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VDB 149 0.01526 0.40806 3.80952
2 5L2J 70E 0.03008 0.42863 10.2041
3 5B25 4QJ 0.000001297 0.48506 37.7778
4 1SO2 666 0.000007781 0.55603 40
5 3ECN IBM 0.00001107 0.52989 40.5063
6 3G3N TC8 0.00005263 0.53248 42.5397
7 4Y2B EPK 0.00001032 0.5194 42.5397
8 2QYK NPV 0.0003096 0.45814 42.8571
9 3GWT 066 0.000001536 0.62146 43.8095
10 1XMU ROF 0.000002071 0.58013 43.8095
11 3G4G D71 0.000009729 0.55707 43.8095
12 1XM4 PIL 0.000006134 0.53732 43.8095
13 1XMY ROL 0.00002989 0.51147 43.8095
14 3G58 988 0.00007465 0.50045 43.8095
15 1XON PIL 0.0000008209 0.46137 43.8095
16 4QGE 35O 0.000009988 0.54459 44.127
17 4E90 7RG 0.00002351 0.53861 44.127
18 2R8Q IBM 0.000003245 0.59061 44.7619
Pocket No.: 2; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 5ede.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I4B NAD 0.02608 0.42137 3.80952
2 4GID 0GH 0.04324 0.42604 4.7619
3 5L2J 6UL 0.04579 0.41091 10.2041
Pocket No.: 3; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 5ede.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OV6 MK0 0.02469 0.41106 2.85714
2 1ZB6 DIN 0.03403 0.40134 2.9316
3 1ZB6 GST 0.03591 0.40134 2.9316
4 2LBD REA 0.02892 0.40104 2.99625
5 5AAV GW5 0.04759 0.41497 4.36508
6 1KGI T4A 0.02365 0.40407 19.685
Pocket No.: 4; Query (leader) PDB : 5EDE; Ligand: 5M6; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 5ede.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G08 FEE 0.01882 0.42887 6.06061
2 1XVB BHL 0.04051 0.40097 8.23529
3 3VRV YSD 0.02805 0.41601 38.4615
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