Fluorine in PDB 3lj2: IRE1 Complexed with Jak Inhibitor I

All present enzymatic activity of IRE1 Complexed with Jak Inhibitor I:
2.7.11.1;

The structure of IRE1 Complexed with Jak Inhibitor I, PDB code: 3lj2 was solved by K.P.K.Lee, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.50 / 3.33
Space group	P 32 1 2
Cell size a, b, c (Å), α, β, γ (°)	126.180, 126.180, 175.160, 90.00, 90.00, 120.00
R / Rfree (%)	25.4 / 29.3

The binding sites of Fluorine atom in the IRE1 Complexed with Jak Inhibitor I (pdb code 3lj2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the IRE1 Complexed with Jak Inhibitor I, PDB code: 3lj2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the IRE1 Complexed with Jak Inhibitor I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IRE1 Complexed with Jak Inhibitor I within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:46.5 occ:1.00 F1 A:IZA1 0.0 46.5 1.0 C6 A:IZA1 1.3 46.0 1.0 C7 A:IZA1 2.3 45.0 1.0 C5 A:IZA1 2.4 46.4 1.0 CA A:LEU750 3.1 39.8 1.0 O A:ASN749 3.1 39.8 1.0 C A:ASN749 3.2 39.9 1.0 N A:LEU750 3.2 39.7 1.0 O A:CYS748 3.5 40.3 1.0 C8 A:IZA1 3.6 44.5 1.0 C4 A:IZA1 3.7 46.5 1.0 C A:LEU750 3.8 39.9 1.0 CD2 A:LEU680 4.0 39.9 1.0 C A:CYS748 4.1 40.1 1.0 C3 A:IZA1 4.1 46.1 1.0 CA A:ASN749 4.2 40.1 1.0 CB A:LEU750 4.2 39.8 1.0 N A:ASN751 4.3 40.2 1.0 N A:ASN749 4.4 40.0 1.0 O0 A:IZA1 4.4 44.5 1.0 CB A:LEU680 4.5 39.8 1.0 O A:LEU750 4.6 39.7 1.0 O A:LEU680 4.7 39.8 1.0 CG A:LEU680 4.7 39.7 1.0 C10 A:IZA1 4.8 44.0 1.0 OD2 A:ASP754 5.0 40.5 1.0

Fluorine binding site 2 out of 2 in the IRE1 Complexed with Jak Inhibitor I


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IRE1 Complexed with Jak Inhibitor I within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:46.1 occ:1.00 F1 B:IZA1 0.0 46.1 1.0 C6 B:IZA1 1.4 44.5 1.0 C5 B:IZA1 2.4 42.6 1.0 C7 B:IZA1 2.4 44.4 1.0 O B:ASN749 3.1 39.8 1.0 C B:ASN749 3.2 40.0 1.0 CA B:LEU750 3.3 39.8 1.0 N B:LEU750 3.4 39.8 1.0 O B:CYS748 3.4 40.4 1.0 C4 B:IZA1 3.6 42.3 1.0 C8 B:IZA1 3.7 41.9 1.0 CD2 B:LEU680 3.7 39.9 1.0 C B:CYS748 4.1 40.2 1.0 CA B:ASN749 4.2 40.1 1.0 C3 B:IZA1 4.2 41.3 1.0 C B:LEU750 4.2 40.0 1.0 CB B:LEU680 4.4 39.9 1.0 N B:ASN749 4.4 40.2 1.0 CB B:LEU750 4.5 39.7 1.0 CG B:LEU680 4.5 39.5 1.0 O0 B:IZA1 4.6 41.6 1.0 N B:ASN751 4.6 40.1 1.0 O B:LEU680 4.7 39.8 1.0 CD1 B:LEU680 4.9 39.9 1.0 O B:LEU750 4.9 40.3 1.0 C10 B:IZA1 4.9 41.9 1.0 CA B:LEU680 4.9 39.8 1.0

R.L.Wiseman, Y.Zhang, K.P.Lee, H.P.Harding, C.M.Haynes, J.Price, F.Sicheri, D.Ron. Flavonol Activation Defines An Unanticipated Ligand-Binding Site in the Kinase-Rnase Domain of IRE1. Mol.Cell V. 38 291 2010.
ISSN: ISSN 1097-2765
PubMed: 20417606
DOI: 10.1016/J.MOLCEL.2010.04.001