Receptor
PDB id Resolution Class Description Source Keywords
2WZ6 1.55 Å EC: 1.15.1.1 G93A SOD1 MUTANT COMPLEXED WITH QUINAZOLINE. HOMO SAPIENS OXIDOREDUCTASE DISEASE MUTATION NEURODEGENERATION AMYOTROLATERAL SCLEROSIS METAL-BINDING ANTIOXIDANT
Ref.: STRUCTURAL DISCOVERY OF SMALL MOLECULE BINDING SITE CU-ZN HUMAN SUPEROXIDE DISMUTASE FAMILIAL AMYOTROPH LATERAL SCLEROSIS MUTANTS PROVIDES INSIGHTS FOR LEA OPTIMIZATION. J.MED.CHEM. V. 53 1402 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:202;
F:202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
63.546 Cu [Cu+2...
SO4 F:201;
A:205;
F:205;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN F:204;
F:203;
A:201;
A:203;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
ZO0 F:206;
A:204;
 Valid;
Valid;
 none;
none;
 submit data
310.317 C15 H17 F3 N4 CN1CC...
View in 3D viewer
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: ZO0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZO0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ZO0; Similar ligands found: 48
No: Ligand Similarity coefficient
1 KB8 0.9376
2 6KN 0.9253
3 PP1 0.9203
4 AB3 0.9112
5 PP2 0.9084
6 6KP 0.9053
7 ABJ 0.9014
8 9KQ 0.8990
9 IRG 0.8978
10 8HH 0.8971
11 P9I 0.8933
12 5DN 0.8932
13 2T6 0.8927
14 EVU 0.8898
15 6BD 0.8894
16 7M2 0.8873
17 IZA 0.8847
18 5UU 0.8845
19 YJD 0.8822
20 CFK 0.8814
21 VAR 0.8796
22 7NU 0.8794
23 TQ1 0.8784
24 1AV 0.8780
25 5E1 0.8764
26 CRZ 0.8745
27 DCS 0.8743
28 25O 0.8739
29 KS1 0.8738
30 HM5 0.8737
31 FSZ 0.8728
32 5F3 0.8722
33 IK1 0.8717
34 JWD 0.8714
35 07U 0.8702
36 5JW 0.8697
37 5P3 0.8693
38 3KC 0.8691
39 JYM 0.8685
40 2GE 0.8683
41 LZC 0.8673
42 7BD 0.8670
43 VGG 0.8662
44 RB1 0.8652
45 L32 0.8644
46 HKK 0.8631
47 IQ1 0.8601
48 UI2 0.8592
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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