Fluorine in PDB 6p11: Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor

All present enzymatic activity of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor:
5.6.1.1;

The structure of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor, PDB code: 6p11 was solved by R.Pisa, T.Cupido, T.M.Kapoor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.69 / 2.15
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	79.446, 79.446, 97.171, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 24.1

The binding sites of Fluorine atom in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor (pdb code 6p11). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor, PDB code: 6p11:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:53.6 occ:0.65 F1 B:SKE802 0.0 53.6 0.7 F1 B:SKE802 0.2 52.8 0.3 C11 B:SKE802 1.2 50.6 0.3 C11 B:SKE802 1.3 50.7 0.7 C10 B:SKE802 2.2 47.5 0.3 C12 B:SKE802 2.3 48.4 0.7 C12 B:SKE802 2.3 48.4 0.3 C10 B:SKE802 2.4 47.4 0.7 C9 B:SKE802 2.7 48.5 0.3 C9 B:SKE802 2.9 49.1 0.7 N5 B:SKE802 3.0 45.5 0.7 N5 B:SKE802 3.0 46.0 0.3 N6 B:SKE802 3.1 48.5 0.3 N6 B:SKE802 3.2 48.6 0.7 C15 B:SKE802 3.5 48.5 0.3 O B:GLY688 3.5 42.5 1.0 C13 B:SKE802 3.5 50.0 0.3 C13 B:SKE802 3.5 50.1 0.7 O3 B:SKE802 3.6 48.6 0.3 C15 B:SKE802 3.6 48.8 0.7 CD2 B:LEU659 3.6 55.5 1.0 O3 B:SKE802 3.9 49.9 0.7 C B:GLY688 3.9 41.8 1.0 C14 B:SKE802 4.0 45.6 0.3 C4 B:SKE802 4.0 51.9 0.7 C14 B:SKE802 4.0 45.4 0.7 CA B:GLY688 4.1 41.0 1.0 C2 B:SKE802 4.2 45.3 0.7 C2 B:SKE802 4.2 48.7 0.3 C1 B:SKE802 4.3 46.3 0.3 CD1 B:LEU659 4.3 50.3 1.0 C1 B:SKE802 4.4 47.3 0.7 CG B:LEU659 4.5 48.2 1.0 F2 B:SKE802 4.5 45.5 0.3 C5 B:SKE802 4.6 57.5 0.7 C4 B:SKE802 4.7 54.8 0.3 F2 B:SKE802 4.7 46.4 0.7 N B:SER689 4.8 42.5 1.0 C3 B:SKE802 4.8 54.9 0.7 CB B:ALA692 4.9 38.4 1.0 N2 B:SKE802 4.9 45.8 0.3 N2 B:SKE802 4.9 46.4 0.7 CB B:LEU659 5.0 42.6 1.0 N3 B:SKE802 5.0 54.0 0.7

Fluorine binding site 2 out of 4 in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:52.8 occ:0.35 F1 B:SKE802 0.0 52.8 0.3 F1 B:SKE802 0.2 53.6 0.7 C11 B:SKE802 1.3 50.6 0.3 C11 B:SKE802 1.4 50.7 0.7 C12 B:SKE802 2.2 48.4 0.7 C12 B:SKE802 2.3 48.4 0.3 C10 B:SKE802 2.4 47.5 0.3 C10 B:SKE802 2.5 47.4 0.7 C9 B:SKE802 2.9 48.5 0.3 C9 B:SKE802 3.1 49.1 0.7 N5 B:SKE802 3.2 46.0 0.3 N5 B:SKE802 3.2 45.5 0.7 N6 B:SKE802 3.3 48.5 0.3 N6 B:SKE802 3.4 48.6 0.7 O B:GLY688 3.4 42.5 1.0 C13 B:SKE802 3.5 50.0 0.3 C13 B:SKE802 3.5 50.1 0.7 C15 B:SKE802 3.6 48.5 0.3 CD2 B:LEU659 3.7 55.5 1.0 C15 B:SKE802 3.7 48.8 0.7 O3 B:SKE802 3.8 48.6 0.3 C B:GLY688 3.9 41.8 1.0 C4 B:SKE802 4.0 51.9 0.7 C14 B:SKE802 4.0 45.6 0.3 O3 B:SKE802 4.1 49.9 0.7 C14 B:SKE802 4.1 45.4 0.7 CA B:GLY688 4.1 41.0 1.0 C2 B:SKE802 4.3 48.7 0.3 C2 B:SKE802 4.3 45.3 0.7 CD1 B:LEU659 4.4 50.3 1.0 C1 B:SKE802 4.5 46.3 0.3 C5 B:SKE802 4.5 57.5 0.7 CG B:LEU659 4.6 48.2 1.0 C1 B:SKE802 4.6 47.3 0.7 C4 B:SKE802 4.7 54.8 0.3 CB B:ALA692 4.7 38.4 1.0 F2 B:SKE802 4.7 45.5 0.3 N B:SER689 4.8 42.5 1.0 C3 B:SKE802 4.8 54.9 0.7 F2 B:SKE802 4.9 46.4 0.7 CD2 B:LEU663 4.9 45.5 1.0 CD1 B:LEU663 4.9 39.0 1.0 CB B:LEU659 4.9 42.6 1.0

Fluorine binding site 3 out of 4 in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:46.4 occ:0.65 F2 B:SKE802 0.0 46.4 0.7 F2 B:SKE802 0.3 45.5 0.3 C15 B:SKE802 1.3 48.8 0.7 C15 B:SKE802 1.4 48.5 0.3 C14 B:SKE802 2.3 45.6 0.3 C14 B:SKE802 2.3 45.4 0.7 C10 B:SKE802 2.4 47.4 0.7 C10 B:SKE802 2.5 47.5 0.3 N B:GLY528 2.7 37.7 1.0 C9 B:SKE802 2.9 49.1 0.7 O3 B:SKE802 3.0 49.9 0.7 C9 B:SKE802 3.1 48.5 0.3 C B:ASN527 3.2 36.9 1.0 O3 B:SO4801 3.2 48.2 1.0 C B:GLY526 3.3 42.1 1.0 CA B:GLY528 3.3 35.3 1.0 N B:ASN527 3.3 43.8 1.0 O3 B:SKE802 3.3 48.6 0.3 O B:GLY526 3.3 41.6 1.0 CA B:ASN527 3.4 39.3 1.0 C11 B:SKE802 3.6 50.7 0.7 O B:HOH942 3.6 43.5 1.0 C13 B:SKE802 3.6 50.1 0.7 C13 B:SKE802 3.6 50.0 0.3 C11 B:SKE802 3.7 50.6 0.3 CD1 B:LEU531 4.0 59.6 1.0 CA B:GLY526 4.1 38.6 1.0 N6 B:SKE802 4.1 48.6 0.7 C12 B:SKE802 4.1 48.4 0.7 O B:ASN527 4.1 40.1 1.0 C12 B:SKE802 4.2 48.4 0.3 N6 B:SKE802 4.2 48.5 0.3 O B:HOH1014 4.3 59.4 1.0 S B:SO4801 4.6 39.5 1.0 C B:GLY528 4.6 38.1 1.0 N B:SER689 4.6 42.5 1.0 CA B:GLY688 4.7 41.0 1.0 F1 B:SKE802 4.7 53.6 0.7 N5 B:SKE802 4.8 45.5 0.7 N5 B:SKE802 4.8 46.0 0.3 C B:GLY688 4.9 41.8 1.0 F1 B:SKE802 4.9 52.8 0.3 CB B:ASN527 5.0 52.3 1.0 O1 B:SO4801 5.0 40.4 1.0

Fluorine binding site 4 out of 4 in the Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Spastin Aaa Domain (T692A Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:45.5 occ:0.35 F2 B:SKE802 0.0 45.5 0.3 F2 B:SKE802 0.3 46.4 0.7 C15 B:SKE802 1.2 48.8 0.7 C15 B:SKE802 1.3 48.5 0.3 C10 B:SKE802 2.2 47.4 0.7 C14 B:SKE802 2.3 45.6 0.3 C14 B:SKE802 2.4 45.4 0.7 C10 B:SKE802 2.4 47.5 0.3 C9 B:SKE802 2.7 49.1 0.7 N B:GLY528 2.7 37.7 1.0 O3 B:SKE802 2.9 49.9 0.7 C9 B:SKE802 2.9 48.5 0.3 O3 B:SKE802 3.1 48.6 0.3 CA B:GLY528 3.2 35.3 1.0 C B:ASN527 3.2 36.9 1.0 O3 B:SO4801 3.4 48.2 1.0 C11 B:SKE802 3.4 50.7 0.7 N B:ASN527 3.5 43.8 1.0 O B:GLY526 3.5 41.6 1.0 C B:GLY526 3.5 42.1 1.0 CA B:ASN527 3.5 39.3 1.0 C11 B:SKE802 3.6 50.6 0.3 C13 B:SKE802 3.6 50.1 0.7 C13 B:SKE802 3.6 50.0 0.3 O B:HOH942 3.6 43.5 1.0 CD1 B:LEU531 3.8 59.6 1.0 N6 B:SKE802 3.8 48.6 0.7 N6 B:SKE802 4.0 48.5 0.3 C12 B:SKE802 4.0 48.4 0.7 C12 B:SKE802 4.1 48.4 0.3 O B:ASN527 4.1 40.1 1.0 CA B:GLY526 4.3 38.6 1.0 N5 B:SKE802 4.5 45.5 0.7 O B:HOH1014 4.5 59.4 1.0 F1 B:SKE802 4.5 53.6 0.7 N5 B:SKE802 4.6 46.0 0.3 C B:GLY528 4.6 38.1 1.0 CA B:GLY688 4.7 41.0 1.0 F1 B:SKE802 4.7 52.8 0.3 N B:SER689 4.7 42.5 1.0 S B:SO4801 4.8 39.5 1.0 C B:GLY688 4.9 41.8 1.0 C1 B:SKE802 4.9 47.3 0.7

R.Pisa, T.Cupido, J.B.Steinman, N.H.Jones, T.M.Kapoor. Analyzing Resistance to Design Selective Chemical Inhibitors For Aaa Proteins. Cell Chem Biol V. 26 1263 2019.
ISSN: ESSN 2451-9456
PubMed: 31257183
DOI: 10.1016/J.CHEMBIOL.2019.06.001