Chlorine in PDB 6hx1: IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2

All present enzymatic activity of IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2:
2.7.11.1;

The structure of IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2, PDB code: 6hx1 was solved by M.A.Augustin, S.Krapp, R.Bayliss, I.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.00 / 2.14
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.408, 47.074, 86.369, 90.00, 112.14, 90.00
R / Rfree (%)	21.7 / 26.8

The binding sites of Chlorine atom in the IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2 (pdb code 6hx1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2, PDB code: 6hx1:

Chlorine binding site 1 out of 1 in the IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of IRE1 Alpha in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:48.5 occ:1.00 CL1 A:GXK1001 0.0 48.5 1.0 C2 A:GXK1001 1.7 43.9 1.0 N24 A:GXK1001 2.6 39.1 1.0 C3 A:GXK1001 2.8 38.0 1.0 O A:LEU577 3.4 37.2 1.0 O A:HIS723 3.5 37.9 1.0 C A:LEU577 3.6 38.1 1.0 CB A:HIS723 3.7 38.9 1.0 N A:GLY578 3.7 40.7 1.0 CA A:GLY578 3.8 41.0 1.0 CB A:LEU577 3.9 36.5 1.0 N23 A:GXK1001 3.9 31.6 1.0 CD1 A:PHE725 4.0 32.6 1.0 C4 A:GXK1001 4.0 34.6 1.0 C A:HIS723 4.2 33.6 1.0 CG1 A:VAL586 4.2 36.6 1.0 CB A:VAL586 4.3 35.1 1.0 CA A:HIS723 4.4 36.2 1.0 CA A:LEU577 4.4 37.9 1.0 CD2 A:LEU714 4.5 36.4 1.0 C10 A:GXK1001 4.5 32.8 1.0 N A:HIS723 4.5 35.9 1.0 O A:HOH1110 4.5 45.2 1.0 CE1 A:PHE725 4.7 36.5 1.0 C A:GLY578 4.7 41.1 1.0 CG A:HIS723 4.8 40.6 1.0 CG2 A:VAL586 4.8 35.5 1.0 CG A:PHE725 4.9 30.3 1.0 CB A:PHE725 4.9 29.6 1.0 CD1 A:LEU714 4.9 37.7 1.0

G.Colombano, J.J.Caldwell, T.P.Matthews, C.Bhatia, A.Joshi, T.Mchardy, N.Y.Mok, Y.Newbatt, L.Pickard, J.Strover, S.Hedayat, M.I.Walton, S.M.Myers, A.M.Jones, H.Saville, C.Mcandrew, R.Burke, S.A.Eccles, F.E.Davies, R.Bayliss, I.Collins. Binding to An Unusual Inactive Kinase Conformation By Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 Alpha Kinase-Endoribonuclease. J.Med.Chem. V. 62 2447 2019.
ISSN: ISSN 0022-2623
PubMed: 30779566
DOI: 10.1021/ACS.JMEDCHEM.8B01721