Receptor
PDB id Resolution Class Description Source Keywords
5yto 1.9 Å EC: 1.15.1.1 CRYSTAL STRUCTURE OF HUMAN SUPEROXIDE DISMUTASE I (HSOD1) IN WITH A NAPTHALENE-CATECHOL LINKED COMPOUND. HOMO SAPIENS DISMUTASE LIGAND COMPLEX DIMER 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;
G:201;
A:201;
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;
A:202;
C:202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
946 B:203;
H:202;
D:202;
Valid;
Valid;
Valid;
none;
none;
Atoms found LESS than expected: % Diff = 0.522;
Kd = 33 uM
309.359 C19 H19 N O3 c1ccc...
PS5 B:204;
E:202;
C:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
160.325 S5 [S-]S...
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: 946; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 946 1 1
2 5FW 0.433333 0.717949
3 ALE 0.423729 0.810811
4 XDE 0.423729 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: 946; Similar ligands found: 16
No: Ligand Similarity coefficient
1 4F7 0.9149
2 2ZT 0.9027
3 M7K 0.8985
4 8VJ 0.8901
5 41O 0.8893
6 6SR 0.8804
7 SQO 0.8795
8 3G9 0.8748
9 PFK 0.8732
10 6DG 0.8731
11 BRN 0.8671
12 6WV 0.8664
13 9SU 0.8617
14 9GX 0.8610
15 GK0 0.8551
16 P65 0.8538
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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