Fluorine in PDB 6w3k: Structure of Unphosphorylated Human IRE1 Bound to G-9807

All present enzymatic activity of Structure of Unphosphorylated Human IRE1 Bound to G-9807:
2.7.11.1;

The structure of Structure of Unphosphorylated Human IRE1 Bound to G-9807, PDB code: 6w3k was solved by A.Lammens, W.Wang, E.Ferri, J.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.61 / 2.08
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.513, 112.761, 67.892, 90.00, 119.58, 90.00
R / Rfree (%)	19.1 / 21.7

The binding sites of Fluorine atom in the Structure of Unphosphorylated Human IRE1 Bound to G-9807 (pdb code 6w3k). 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 Unphosphorylated Human IRE1 Bound to G-9807, PDB code: 6w3k:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Unphosphorylated Human IRE1 Bound to G-9807


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Unphosphorylated Human IRE1 Bound to G-9807 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:44.7 occ:1.00 F33 A:SJS1001 0.0 44.7 1.0 C3 A:SJS1001 1.4 45.5 1.0 C2 A:SJS1001 2.3 45.1 1.0 C4 A:SJS1001 2.4 43.8 1.0 C17 A:SJS1001 2.8 43.1 1.0 C8 A:SJS1001 2.8 43.2 1.0 N A:ALA647 3.1 38.9 1.0 CA A:ALA647 3.2 39.5 1.0 C A:ALA646 3.3 42.2 1.0 O A:CYS645 3.3 41.1 1.0 C A:ALA647 3.3 35.1 1.0 O A:ALA646 3.5 42.6 1.0 C1 A:SJS1001 3.6 46.0 1.0 O A:ALA647 3.6 34.6 1.0 C5 A:SJS1001 3.7 49.0 1.0 C A:CYS645 3.8 39.6 1.0 O A:HOH1155 3.8 53.8 1.0 N16 A:SJS1001 3.9 43.9 1.0 N A:THR648 3.9 32.0 1.0 C9 A:SJS1001 4.0 40.8 1.0 C6 A:SJS1001 4.1 48.4 1.0 N A:ALA646 4.2 41.1 1.0 O A:HOH1221 4.2 60.9 1.0 CA A:ALA646 4.2 40.9 1.0 OE1 A:GLU651 4.3 63.0 1.0 O A:HOH1112 4.3 51.4 1.0 CB A:CYS645 4.4 34.9 1.0 CG2 A:THR648 4.6 38.3 1.0 CA A:CYS645 4.6 38.5 1.0 CB A:ALA647 4.7 29.6 1.0 F7 A:SJS1001 4.8 51.4 1.0 C15 A:SJS1001 4.8 43.0 1.0 C10 A:SJS1001 4.9 43.6 1.0

Fluorine binding site 2 out of 2 in the Structure of Unphosphorylated Human IRE1 Bound to G-9807


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Unphosphorylated Human IRE1 Bound to G-9807 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:51.4 occ:1.00 F7 A:SJS1001 0.0 51.4 1.0 C5 A:SJS1001 1.4 49.0 1.0 C6 A:SJS1001 2.4 48.4 1.0 C4 A:SJS1001 2.4 43.8 1.0 C8 A:SJS1001 2.9 43.2 1.0 C9 A:SJS1001 2.9 40.8 1.0 CB A:LEU577 3.4 56.3 1.0 C31 A:SJS1001 3.5 57.4 1.0 C A:LEU577 3.5 57.2 1.0 O A:LEU577 3.6 56.2 1.0 C1 A:SJS1001 3.6 46.0 1.0 C3 A:SJS1001 3.7 45.5 1.0 C30 A:SJS1001 3.7 56.3 1.0 N A:GLY578 3.7 57.5 1.0 CA A:GLY578 3.9 57.1 1.0 CA A:LEU577 4.1 57.8 1.0 C2 A:SJS1001 4.1 45.1 1.0 C17 A:SJS1001 4.1 43.1 1.0 C10 A:SJS1001 4.2 43.6 1.0 CG1 A:VAL586 4.4 50.9 1.0 N25 A:SJS1001 4.4 55.0 1.0 CB A:VAL586 4.5 55.1 1.0 CG A:LEU577 4.6 57.5 1.0 CD1 A:LEU577 4.7 54.0 1.0 F33 A:SJS1001 4.8 44.7 1.0 N26 A:SJS1001 4.8 59.1 1.0 C A:GLY578 4.8 61.4 1.0 O A:HOH1184 4.9 58.9 1.0

E.Ferri, A.Le Thomas, H.Ackerly Wallweber, E.S.Day, B.T.Walters, S.E.Kaufman, M.-G.Braun, K.R.Clark, M.H.Beresini, K.Mortara, Y.-C.A.Chen, B.Canter, W.Phung, P.S.Liu, A.Lammens, A.Ashkenazi, J.Rudolph, W.Wang. Activation of the IRE1 Rnase Through Remodeling of the Kinase Front Pocket By Atp-Competitive Ligands Nat Commun 2020.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-020-19974-5