Receptor
PDB id Resolution Class Description Source Keywords
3H69 2.1 Å EC: 3.1.3.16 CATALYTIC DOMAIN OF HUMAN SERINE/THREONINE PHOSPHATASE 5 (PP5C) WITH TWO ZN2+ ATOMS COMPLEXED WITH ENDOTHALL HOMO SAPIENS METALLOENZYME PHOSPHATASE INHIBITORS DRUG DESIGN CYTOPLASM HYDROLASE IRON MANGANESE METAL-BINDING NUCLEUS PROTEIN PHOSPHATASE TPR REPEAT
Ref.: STRUCTURAL BASIS OF SERINE/THREONINE PHOSPHATASE INHIBITION BY THE ARCHETYPAL SMALL MOLECULES CANTHARIDIN AND NORCANTHARIDIN J.MED.CHEM. V. 52 4838 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENL A:0;
D:0;
Valid;
Valid;
none;
none;
submit data
186.162 C8 H10 O5 C1C[C...
ZN A:500;
A:501;
D:500;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZX2 1.23 Å EC: 3.1.3.16 CO-CRYSTAL STRUCTURES OF PP5 IN COMPLEX WITH 5-METHYL-7- OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID HOMO SAPIENS PROTEIN PHOSPHATASE 5 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND MUTAGENESIS OF PPP-FAMILY SE PROTEIN PHOSPHATASES ELUCIDATE THE SELECTIVITY OF CANTHARIDIN AND NOVEL NORCANTHARIDIN-BASED INHIBITO PP5C. BIOCHEM. PHARMACOL. V. 109 14 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ENL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ENL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZX2; Ligand: 4TE; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 4zx2.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PEG 5GP 0.0003019 0.47855 3.3033
2 5FCB AMP 0.0000009877 0.58076 3.6036
3 1II7 DA 0.000001871 0.58733 4.2042
4 3IB8 AMP 0.01573 0.43252 4.84848
5 3RL3 5GP 0.00003793 0.46161 5.40541
6 3R4S SIA 0.01155 0.40452 6.60661
7 4LNU GTP 0.03835 0.40275 7.20721
8 1DLL LAT 0.01076 0.40111 7.20721
9 4DHL 0K7 0.00006777 0.51459 7.50751
10 4LZB URA 0.005258 0.42324 7.56302
11 5I85 PC 0.000000161 0.59083 7.80781
12 5KAS PC 0.000001316 0.60495 8.40841
13 2ZO9 MLI 0.000007728 0.56046 9.85401
14 5IHE D5M 0.00000953 0.5566 27.9279
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