Receptor
PDB id Resolution Class Description Source Keywords
5YTU 1.9 Å EC: 1.15.1.1 STRUCTURE OF HUMAN SOD1 COMPLEXED WITH ISOPROTERANOL IN C222 GROUP HOMO SAPIENS ISOPROTERANOL COMPLEX DIMER STABILIZER OXIDOREDUCTASE
Ref.: ASSESSMENT OF LIGAND BINDING AT A SITE RELEVANT TO OXIDATION AND AGGREGATION FEBS LETT. V. 592 1725 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN F:201;
H:201;
E:201;
C:201;
J:201;
A:202;
D:201;
I:201;
B:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL B:202;
H:202;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TAM A:203;
Invalid;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
5FW A:201;
Valid;
Atoms found LESS than expected: % Diff = 0.333;
Kd = 12 uM
211.258 C11 H17 N O3 CC(C)...
S4P A:204;
E:202;
C:202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
130.276 H2 S4 SSSS
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YTU 1.9 Å EC: 1.15.1.1 STRUCTURE OF HUMAN SOD1 COMPLEXED WITH ISOPROTERANOL IN C222 GROUP HOMO SAPIENS ISOPROTERANOL COMPLEX DIMER STABILIZER OXIDOREDUCTASE
Ref.: ASSESSMENT OF LIGAND BINDING AT A SITE RELEVANT TO OXIDATION AND AGGREGATION FEBS LETT. V. 592 1725 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5YTO Kd = 33 uM 946 C19 H19 N O3 c1ccc2cc(c....
2 5YTU Kd = 12 uM 5FW C11 H17 N O3 CC(C)NC[C@....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5YTO Kd = 33 uM 946 C19 H19 N O3 c1ccc2cc(c....
2 5YTU Kd = 12 uM 5FW C11 H17 N O3 CC(C)NC[C@....
3 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 6FFK Kd = 37 uM D7Z C6 H12 Cl2 N2 Pt C1CC[C@@H]....
5 6A9O - 6B3 C27 H18 N2 O4 c1ccc2c(c1....
6 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
7 6SPJ - LR2 C12 H10 N2 O Se c1ccc(c(c1....
8 6SPH - 9JT C13 H11 N O Se c1ccc(cc1)....
9 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
10 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5YTO Kd = 33 uM 946 C19 H19 N O3 c1ccc2cc(c....
2 5YTU Kd = 12 uM 5FW C11 H17 N O3 CC(C)NC[C@....
3 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 6FFK Kd = 37 uM D7Z C6 H12 Cl2 N2 Pt C1CC[C@@H]....
5 6A9O - 6B3 C27 H18 N2 O4 c1ccc2c(c1....
6 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
7 6SPJ - LR2 C12 H10 N2 O Se c1ccc(c(c1....
8 6SPH - 9JT C13 H11 N O Se c1ccc(cc1)....
9 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
10 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5FW; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 5FW 1 1
2 ALE 0.684211 0.783784
3 XDE 0.684211 0.783784
4 LNR 0.525 0.823529
5 946 0.433333 0.717949
Similar Ligands (3D)
Ligand no: 1; Ligand: 5FW; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YTU; Ligand: 5FW; 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: 5ytu.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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