Fluorine in PDB 6p10: Structure of Spastin Aaa Domain (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor

All present enzymatic activity of Structure of Spastin Aaa Domain (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor:
5.6.1.1;

The structure of Structure of Spastin Aaa Domain (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor, PDB code: 6p10 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)	39.70 / 2.30
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	79.393, 79.393, 97.261, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 25.2

The binding sites of Fluorine atom in the Structure of Spastin Aaa Domain (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor (pdb code 6p10). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Spastin Aaa Domain (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor, PDB code: 6p10:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Spastin Aaa Domain (N527C 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 (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:65.2 occ:1.00 F1 B:SKE802 0.0 65.2 1.0 C11 B:SKE802 1.3 55.7 1.0 C12 B:SKE802 2.3 49.7 1.0 C10 B:SKE802 2.4 52.2 1.0 C9 B:SKE802 2.9 55.3 1.0 N5 B:SKE802 3.2 60.8 1.0 N6 B:SKE802 3.3 59.7 1.0 OG1 B:THR692 3.4 47.7 1.0 C13 B:SKE802 3.5 58.7 1.0 O B:GLY688 3.6 43.5 1.0 C15 B:SKE802 3.6 64.6 1.0 CD2 B:LEU659 3.7 70.5 1.0 O3 B:SKE802 3.8 64.1 1.0 C B:GLY688 4.0 42.9 1.0 C14 B:SKE802 4.1 56.4 1.0 CA B:GLY688 4.2 43.1 1.0 C4 B:SKE802 4.4 69.6 1.0 C2 B:SKE802 4.4 56.9 1.0 C1 B:SKE802 4.5 58.9 1.0 CD1 B:LEU659 4.7 60.2 1.0 F2 B:SKE802 4.7 64.2 1.0 CB B:THR692 4.7 45.1 1.0 CG B:LEU659 4.7 61.3 1.0 N B:SER689 4.9 48.2 1.0

Fluorine binding site 2 out of 2 in the Structure of Spastin Aaa Domain (N527C 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 (N527C Mutant) in Complex with Jnj- 7706621 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:64.2 occ:1.00 F2 B:SKE802 0.0 64.2 1.0 C15 B:SKE802 1.3 64.6 1.0 C14 B:SKE802 2.3 56.4 1.0 C10 B:SKE802 2.4 52.2 1.0 N B:GLY528 2.6 42.9 1.0 C9 B:SKE802 2.8 55.3 1.0 CA B:GLY528 3.0 44.5 1.0 O3 B:SKE802 3.0 64.1 1.0 C B:CYS527 3.1 43.6 1.0 O B:GLY526 3.3 54.5 1.0 C11 B:SKE802 3.6 55.7 1.0 C B:GLY526 3.6 48.6 1.0 CA B:CYS527 3.6 45.7 1.0 C13 B:SKE802 3.6 58.7 1.0 O B:HOH910 3.6 43.9 1.0 N B:CYS527 3.7 48.5 1.0 CD1 B:LEU531 3.7 60.0 1.0 O B:CYS527 3.8 46.5 1.0 O4 B:SO4801 3.8 55.1 1.0 N6 B:SKE802 3.9 59.7 1.0 C12 B:SKE802 4.1 49.7 1.0 C B:GLY528 4.4 43.4 1.0 N5 B:SKE802 4.5 60.8 1.0 CA B:GLY526 4.5 43.1 1.0 CA B:GLY688 4.6 43.1 1.0 O B:HOH919 4.7 60.4 1.0 F1 B:SKE802 4.7 65.2 1.0 CG B:LEU531 4.8 70.1 1.0 N B:SER689 4.9 48.2 1.0 C B:GLY688 4.9 42.9 1.0 C1 B:SKE802 5.0 58.9 1.0

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