Chlorine in PDB 6xdd: Crystal Structure of IRE1 in Complex with G-3053

All present enzymatic activity of Crystal Structure of IRE1 in Complex with G-3053:
2.7.11.1;

The structure of Crystal Structure of IRE1 in Complex with G-3053, PDB code: 6xdd was solved by H.Ackerly-Wallweber, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.62 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.201, 156.816, 157.766, 90, 90, 90
R / Rfree (%)	19.8 / 23.8

The structure of Crystal Structure of IRE1 in Complex with G-3053 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of IRE1 in Complex with G-3053 (pdb code 6xdd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of IRE1 in Complex with G-3053, PDB code: 6xdd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of IRE1 in Complex with G-3053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of IRE1 in Complex with G-3053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:57.3 occ:1.00 CL18 A:N971001 0.0 57.3 1.0 C15 A:N971001 1.7 54.6 1.0 C14 A:N971001 2.7 58.3 1.0 C16 A:N971001 2.7 55.3 1.0 N19 A:N971001 2.8 60.1 1.0 O A:ALA597 3.4 51.2 1.0 CG1 A:ILE642 3.5 57.2 1.0 CB A:LYS599 3.6 57.6 1.0 N A:LYS599 3.6 56.3 1.0 C A:ALA597 3.6 56.2 1.0 O A:ILE640 3.6 53.9 1.0 CB A:ALA597 3.8 50.9 1.0 CD1 A:ILE642 3.8 59.0 1.0 C20 A:N971001 3.9 58.5 1.0 C A:VAL598 3.9 55.9 1.0 N A:VAL598 3.9 53.3 1.0 C13 A:N971001 3.9 61.5 1.0 C17 A:N971001 4.0 60.2 1.0 CA A:LYS599 4.1 58.0 1.0 CA A:VAL598 4.2 55.6 1.0 CA A:ALA597 4.4 54.2 1.0 N24 A:N971001 4.4 58.7 1.0 N A:ILE642 4.4 49.4 1.0 C12 A:N971001 4.5 64.9 1.0 CB A:ILE642 4.5 48.5 1.0 CD A:LYS599 4.5 71.0 1.0 CG2 A:ILE642 4.6 49.5 1.0 CG1 A:VAL586 4.6 57.5 1.0 O21 A:N971001 4.6 65.3 1.0 O A:VAL598 4.6 56.8 1.0 C22 A:N971001 4.6 58.3 1.0 CG A:LYS599 4.7 69.1 1.0 CG2 A:VAL586 4.7 58.2 1.0 C A:ILE640 4.7 53.7 1.0 C23 A:N971001 4.7 59.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of IRE1 in Complex with G-3053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of IRE1 in Complex with G-3053 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:53.1 occ:1.00 CL18 B:N971001 0.0 53.1 1.0 C15 B:N971001 1.7 51.2 1.0 C14 B:N971001 2.7 51.9 1.0 C16 B:N971001 2.7 55.8 1.0 N19 B:N971001 2.8 50.8 1.0 N B:LYS599 3.5 51.6 1.0 O B:ALA597 3.5 46.5 1.0 CG1 B:ILE642 3.6 45.0 1.0 CB B:LYS599 3.6 53.4 1.0 C B:ALA597 3.7 46.8 1.0 O B:ILE640 3.8 49.6 1.0 C20 B:N971001 3.8 55.8 1.0 CB B:ALA597 3.8 45.9 1.0 N B:VAL598 3.9 48.2 1.0 CD1 B:ILE642 3.9 45.6 1.0 C B:VAL598 3.9 58.3 1.0 C13 B:N971001 4.0 60.2 1.0 C17 B:N971001 4.0 61.0 1.0 CG1 B:VAL586 4.0 50.6 1.0 CA B:LYS599 4.1 58.0 1.0 CA B:VAL598 4.2 54.2 1.0 N24 B:N971001 4.3 45.3 1.0 CA B:ALA597 4.4 45.9 1.0 O21 B:N971001 4.4 59.7 1.0 C12 B:N971001 4.5 65.5 1.0 CG2 B:ILE642 4.5 46.1 1.0 C22 B:N971001 4.5 52.8 1.0 CB B:ILE642 4.6 50.7 1.0 CG2 B:VAL586 4.6 54.7 1.0 O B:VAL598 4.7 59.6 1.0 C23 B:N971001 4.7 45.9 1.0 N B:ILE642 4.7 45.1 1.0 C B:ILE640 4.9 49.7 1.0 CG B:LYS599 4.9 55.4 1.0 CD B:LYS599 4.9 67.8 1.0 CB B:VAL586 4.9 52.6 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