Fluorine in PDB 6xdf: Crystal Structure of IRE1A in Complex with G-4100

All present enzymatic activity of Crystal Structure of IRE1A in Complex with G-4100:
2.7.11.1;

The structure of Crystal Structure of IRE1A in Complex with G-4100, PDB code: 6xdf was solved by S.Steinbacher, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.33 / 2.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	166.919, 72.767, 120.054, 90, 129.73, 90
R / Rfree (%)	20.7 / 26.3

The structure of Crystal Structure of IRE1A in Complex with G-4100 also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of IRE1A in Complex with G-4100 (pdb code 6xdf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of IRE1A in Complex with G-4100, PDB code: 6xdf:

Fluorine binding site 1 out of 1 in the Crystal Structure of IRE1A in Complex with G-4100


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of IRE1A in Complex with G-4100 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:62.7 occ:1.00 F26 A:N941002 0.0 62.7 1.0 C25 A:N941002 1.3 63.5 1.0 C10 A:N941002 2.4 56.8 1.0 C5 A:N941002 2.4 65.9 1.0 O13 A:N941002 2.6 51.8 1.0 N4 A:N941002 2.8 68.3 1.0 N11 A:N941002 2.8 51.1 1.0 C12 A:N941002 3.0 51.9 1.0 O3 A:N941002 3.2 81.5 1.0 S2 A:N941002 3.6 75.8 1.0 C8 A:N941002 3.6 47.0 1.0 C6 A:N941002 3.7 59.5 1.0 O A:HOH1149 3.9 67.4 1.0 N A:ASP711 4.1 55.5 1.0 C7 A:N941002 4.1 63.0 1.0 CB A:SER710 4.2 38.1 1.0 C14 A:N941002 4.3 51.5 1.0 OG A:SER710 4.3 40.6 1.0 O1 A:N941002 4.4 86.5 1.0 CA A:ASP711 4.4 52.1 1.0 CD1 A:ILE642 4.5 58.6 1.0 CB A:ASP711 4.6 65.7 1.0 N20 A:N941002 5.0 41.4 1.0 N27 A:N941002 5.0 81.5 1.0

R.E.Beveridge, H.A.Wallweber, A.Ashkenazi, M.Beresini, K.R.Clark, P.Gibbons, E.Ghiro, S.Kaufman, A.Larivee, M.Leblanc, J.P.Leclerc, A.Lemire, C.Ly, J.Rudolph, J.B.Schwarz, S.Srivastava, W.Wang, L.Zhao, M.G.Braun. Identification of Braf-Sparing Amino-Thienopyrimidines with Potent IRE1 Alpha Inhibitory Activity. Acs Med.Chem.Lett. V. 11 2389 2020.
ISSN: ISSN 1948-5875
PubMed: 33335661
DOI: 10.1021/ACSMEDCHEMLETT.0C00344