Receptor
PDB id Resolution Class Description Source Keywords
3e7a 1.63 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PROTEIN PHOSPHATASE-1 BOUND TO THE NATU NODULARIN-R HOMO SAPIENS CARBOHYDRATE METABOLISM CELL CYCLE CELL DIVISION GLYCOGENMETABOLISM HYDROLASE IRON MANGANESE METAL-BINDING PHOSPHOPROTEIN PROTEIN PHOSPHATASE HYDROLASE-HYDROLASE INCOMPLEX
Ref.: CRYSTAL STRUCTURES OF PROTEIN PHOSPHATASE-1 BOUND T NODULARIN-R AND TAUTOMYCIN: A NOVEL SCAFFOLD FOR STRUCTURE-BASED DRUG DESIGN OF SERINE/THREONINE PHO INHIBITORS J.MOL.BIOL. V. 385 11 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACB ARG 1ZN FGA MDH C:1;
D:1;
 Valid;
Valid;
 none;
none;
 ic50 = 0.1 nM
823.969 n/a O=C([...
AZI B:303;
B:410;
 Invalid;
Invalid;
 none;
none;
 submit data
42.02 N3 [N-]=...
CL A:304;
A:305;
A:408;
B:409;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
GOL A:409;
B:411;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IOD A:301;
A:302;
A:303;
A:404;
A:405;
A:406;
A:407;
B:301;
B:302;
B:404;
B:405;
B:406;
B:407;
B:408;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
MN A:402;
A:403;
B:402;
B:403;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E7A 1.63 Å EC: 3.1.3.16 CRYSTAL STRUCTURE OF PROTEIN PHOSPHATASE-1 BOUND TO THE NATU NODULARIN-R HOMO SAPIENS CARBOHYDRATE METABOLISM CELL CYCLE CELL DIVISION GLYCOGENMETABOLISM HYDROLASE IRON MANGANESE METAL-BINDING PHOSPHOPROTEIN PROTEIN PHOSPHATASE HYDROLASE-HYDROLASE INCOMPLEX
Ref.: CRYSTAL STRUCTURES OF PROTEIN PHOSPHATASE-1 BOUND T NODULARIN-R AND TAUTOMYCIN: A NOVEL SCAFFOLD FOR STRUCTURE-BASED DRUG DESIGN OF SERINE/THREONINE PHO INHIBITORS J.MOL.BIOL. V. 385 11 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3E7B ic50 = 0.16 nM E7B C41 H68 O14 C[C@@H]1CC....
2 3E7A ic50 = 0.1 nM ACB ARG 1ZN FGA MDH n/a n/a
3 1U32 ic50 = 97 nM OKA C44 H68 O13 C[C@@H]1CC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E7B ic50 = 0.16 nM E7B C41 H68 O14 C[C@@H]1CC....
2 3E7A ic50 = 0.1 nM ACB ARG 1ZN FGA MDH n/a n/a
3 1U32 ic50 = 97 nM OKA C44 H68 O13 C[C@@H]1CC....
4 1IT6 Ki = 4.1 nM CYU C50 H81 N4 O15 P C[C@H]1[C@....
5 1JK7 - OKA C44 H68 O13 C[C@@H]1CC....
6 2BCD ic50 = 0.06 nM ACB VAL 1ZN FGA MDH n/a n/a
7 2BDX - DAL LEU ACB ALA 1ZN FGA MAA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3E7B ic50 = 0.16 nM E7B C41 H68 O14 C[C@@H]1CC....
2 3E7A ic50 = 0.1 nM ACB ARG 1ZN FGA MDH n/a n/a
3 1U32 ic50 = 97 nM OKA C44 H68 O13 C[C@@H]1CC....
4 1IT6 Ki = 4.1 nM CYU C50 H81 N4 O15 P C[C@H]1[C@....
5 1JK7 - OKA C44 H68 O13 C[C@@H]1CC....
6 2BCD ic50 = 0.06 nM ACB VAL 1ZN FGA MDH n/a n/a
7 2BDX - DAL LEU ACB ALA 1ZN FGA MAA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACB ARG 1ZN FGA MDH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ACB ARG 1ZN FGA MDH 1 1
2 ACB VAL 1ZN FGA MDH 0.746154 0.814286
3 DAL LEU ACB ALA 1ZN FGA MAA 0.569536 0.788732
Similar Ligands (3D)
Ligand no: 1; Ligand: ACB ARG 1ZN FGA MDH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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