Receptor
PDB id Resolution Class Description Source Keywords
3H63 1.3 Å EC: 3.1.3.16 CATALYTIC DOMAIN OF HUMAN SERINE/THREONINE PHOSPHATASE 5 (PP5C) WITH TWO MN2+ ATOMS ORIGINALLY SOAKED WITH C ANTHARIDIN (WHICH IS PRESENT IN THE STRUCTURE IN THE HY DROLYZED FORM) 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
MN A:500;
A:501;
C:500;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NHC A:1;
C:1;
Valid;
Valid;
none;
none;
submit data
214.215 C10 H14 O5 C[C@]...
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 24 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 18 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 13 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 (2D)
Ligand no: 1; Ligand: NHC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NHC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NHC; Similar ligands found: 30
No: Ligand Similarity coefficient
1 ENL 0.9483
2 4TE 0.9199
3 BFM 0.9121
4 CGB 0.9055
5 OFQ 0.8961
6 AI2 0.8942
7 FUL 0.8856
8 MAN 0.8830
9 IPM 0.8802
10 CIT 0.8788
11 7D2 0.8782
12 ADA 0.8781
13 7A2 0.8778
14 FLC 0.8771
15 GLA 0.8769
16 FAC 0.8755
17 NTC 0.8735
18 X6X 0.8724
19 CAH 0.8686
20 FRU 0.8685
21 BMA 0.8680
22 BDF 0.8659
23 AMG 0.8659
24 CNL 0.8651
25 GAF 0.8641
26 GAL 0.8622
27 IUP 0.8611
28 GLC 0.8592
29 SF9 0.8590
30 OAF 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZX2; Ligand: 4TE; 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: 4zx2.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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