Fluorine in PDB 6xdb: Crystal Structure of IRE1A in Complex with G-6904

All present enzymatic activity of Crystal Structure of IRE1A in Complex with G-6904:
2.7.11.1;

The structure of Crystal Structure of IRE1A in Complex with G-6904, PDB code: 6xdb was solved by H.A.Wallweber, W.Weiru, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.52 / 2.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	68.652, 168.441, 101.676, 90, 90, 90
R / Rfree (%)	19.3 / 22.7

The structure of Crystal Structure of IRE1A in Complex with G-6904 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of IRE1A in Complex with G-6904 (pdb code 6xdb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of IRE1A in Complex with G-6904, PDB code: 6xdb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of IRE1A in Complex with G-6904


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-6904 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:83.3 occ:1.00 F23 A:N8S1001 0.0 83.3 1.0 C22 A:N8S1001 1.4 79.2 1.0 C21 A:N8S1001 2.4 85.0 1.0 C17 A:N8S1001 2.4 75.5 1.0 N24 A:N8S1001 2.7 95.4 1.0 O15 A:N8S1001 2.8 78.0 1.0 N16 A:N8S1001 2.8 73.7 1.0 C14 A:N8S1001 3.0 72.4 1.0 OG A:SER710 3.4 58.7 1.0 CB A:SER710 3.4 58.7 1.0 O A:HOH1113 3.6 77.8 1.0 C18 A:N8S1001 3.6 77.3 1.0 C20 A:N8S1001 3.6 81.9 1.0 N A:ASP711 4.0 60.1 1.0 C19 A:N8S1001 4.1 78.4 1.0 C12 A:N8S1001 4.3 69.4 1.0 F34 A:N8S1001 4.3 115.2 1.0 S25 A:N8S1001 4.4 106.4 1.0 CD1 A:ILE642 4.4 62.0 1.0 CD1 A:LEU695 4.6 58.8 1.0 CA A:SER710 4.6 55.5 1.0 CA A:ASP711 4.6 62.0 1.0 C A:SER710 4.7 55.2 1.0 CB A:ASP711 4.8 63.9 1.0 O27 A:N8S1001 4.9 103.9 1.0 N36 A:N8S1001 4.9 66.5 1.0 O26 A:N8S1001 4.9 112.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of IRE1A in Complex with G-6904


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of IRE1A in Complex with G-6904 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:115.2 occ:1.00 F34 A:N8S1001 0.0 115.2 1.0 C33 A:N8S1001 1.3 114.3 1.0 C28 A:N8S1001 2.4 111.6 1.0 C32 A:N8S1001 2.4 114.8 1.0 N24 A:N8S1001 2.6 95.4 1.0 S25 A:N8S1001 2.9 106.4 1.0 CG2 A:ILE626 3.1 63.8 1.0 C21 A:N8S1001 3.2 85.0 1.0 O27 A:N8S1001 3.2 103.9 1.0 C29 A:N8S1001 3.6 114.1 1.0 C31 A:N8S1001 3.6 116.6 1.0 C20 A:N8S1001 3.6 81.9 1.0 CE2 A:PHE712 3.9 78.7 1.0 C22 A:N8S1001 4.0 79.2 1.0 CD2 A:PHE712 4.0 77.2 1.0 C30 A:N8S1001 4.1 117.1 1.0 O26 A:N8S1001 4.2 112.6 1.0 N A:ASP711 4.2 60.1 1.0 F23 A:N8S1001 4.3 83.3 1.0 CD1 A:LEU616 4.3 94.4 1.0 CB A:SER710 4.4 58.7 1.0 CA A:SER710 4.5 55.5 1.0 CB A:ILE626 4.5 65.8 1.0 CG2 A:ILE642 4.6 58.8 1.0 C19 A:N8S1001 4.7 78.4 1.0 O A:ILE626 4.8 77.9 1.0 C A:SER710 4.9 55.2 1.0 CG1 A:ILE626 4.9 71.0 1.0 CD1 A:ILE642 5.0 62.0 1.0 C17 A:N8S1001 5.0 75.5 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