Receptor
PDB id Resolution Class Description Source Keywords
6p11 2.15 Å EC: 5.6.1.1 STRUCTURE OF SPASTIN AAA DOMAIN (T692A MUTANT) IN COMPLEX WI 7706621 INHIBITOR DROSOPHILA MELANOGASTER INHIBITOR COMPLEX AAA PROTEIN ISOMERASE-ISOMERASE INHIBITCOMPLEX
Ref.: ANALYZING RESISTANCE TO DESIGN SELECTIVE CHEMICAL I FOR AAA PROTEINS. CELL CHEM BIOL V. 26 1263 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKE B:802;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 ic50 = 0.9 uM
394.356 C15 H12 F2 N6 O3 S c1cc(...
MPD B:803;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
SO4 B:801;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NYV 2.43 Å EC: 5.6.1.1 STRUCTURE OF SPASTIN AAA DOMAIN IN COMPLEX WITH A QUINAZOLIN INHIBITOR DROSOPHILA MELANOGASTER AAA+ PROTEIN ATPASE HYDROLASE ENZYME-INHIBITOR COMPLEX IINHIBITOR COMPLEX
Ref.: DESIGNING ALLELE-SPECIFIC INHIBITORS OF SPASTIN, A MICROTUBULE-SEVERING AAA PROTEIN. J. AM. CHEM. SOC. V. 141 5602 2019
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6P10 ic50 = 6 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
2 6P11 ic50 = 0.9 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6P12 ic50 = 0.23 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
4 6NYW ic50 = 0.23 uM L8M C20 H26 F N7 C[C@@H]1CN....
5 6NYV ic50 = 0.21 uM LBD C20 H27 N7 C[C@@H]1CN....
6 6P13 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
7 6P14 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6P10 ic50 = 6 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
2 6P11 ic50 = 0.9 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6P12 ic50 = 0.23 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
4 6NYW ic50 = 0.23 uM L8M C20 H26 F N7 C[C@@H]1CN....
5 6NYV ic50 = 0.21 uM LBD C20 H27 N7 C[C@@H]1CN....
6 6P13 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
7 6P14 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6P10 ic50 = 6 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
2 6P11 ic50 = 0.9 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6P12 ic50 = 0.23 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
4 6NYW ic50 = 0.23 uM L8M C20 H26 F N7 C[C@@H]1CN....
5 6NYV ic50 = 0.21 uM LBD C20 H27 N7 C[C@@H]1CN....
6 6P13 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
7 6P14 ic50 = 0.22 uM NKY C18 H17 F N6 O3 CNC(=O)c1c....
8 4D81 Kd = 0.4 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SKE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SKE 1 1
2 DKI 0.6 0.9
3 NKY 0.43956 0.679487
Similar Ligands (3D)
Ligand no: 1; Ligand: SKE; Similar ligands found: 12
No: Ligand Similarity coefficient
1 FB8 0.9287
2 0C7 0.9082
3 0C3 0.8971
4 6AE 0.8942
5 HDT 0.8850
6 3I6 0.8737
7 CK4 0.8704
8 CK8 0.8661
9 ZZF 0.8648
10 5BS 0.8640
11 6AF 0.8560
12 2NR 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NYV; Ligand: LBD; 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: 6nyv.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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