Receptor
PDB id Resolution Class Description Source Keywords
6FFK 1.94 Å EC: 1.15.1.1 HUMAN APO-SOD1 BOUND TO PTCL2(1R,2R-1,4-DACH HOMO SAPIENS OXIDOREDUCTASE
Ref.: INTERACTION OF HALF OXA-/HALFCIS-PLATIN COMPLEX WIT SUPEROXIDE DISMUTASE AND INDUCED REDUCTION OF NEURO ACS MED CHEM LETT V. 9 1094 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D7Z B:201;
A:201;
F:201;
D:201;
 Valid;
Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.091;
Atoms found LESS than expected: % Diff = 0.091;
Atoms found LESS than expected: % Diff = 0.091;
Atoms found LESS than expected: % Diff = 0.091;
 Kd = 37 uM
378.157 C6 H12 Cl2 N2 Pt C1CC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FFK 1.94 Å EC: 1.15.1.1 HUMAN APO-SOD1 BOUND TO PTCL2(1R,2R-1,4-DACH HOMO SAPIENS OXIDOREDUCTASE
Ref.: INTERACTION OF HALF OXA-/HALFCIS-PLATIN COMPLEX WIT SUPEROXIDE DISMUTASE AND INDUCED REDUCTION OF NEURO ACS MED CHEM LETT V. 9 1094 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 6FFK Kd = 37 uM D7Z C6 H12 Cl2 N2 Pt C1CC[C@@H]....
3 6A9O - 6B3 C27 H18 N2 O4 c1ccc2c(c1....
4 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
5 6SPJ - LR2 C12 H10 N2 O Se c1ccc(c(c1....
6 6SPH - 9JT C13 H11 N O Se c1ccc(cc1)....
7 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
8 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
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: D7Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D7Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: D7Z; 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 : 6FFK; Ligand: D7Z; 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: 6ffk.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6FFK; Ligand: D7Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ffk.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6FFK; Ligand: D7Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ffk.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6FFK; Ligand: D7Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6ffk.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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