Chlorine in PDB 6hv0: IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33

All present enzymatic activity of IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33:
2.7.11.1;

The structure of IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33, PDB code: 6hv0 was solved by R.Bayliss, C.Bhatia, I.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.97 / 2.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.040, 46.050, 86.340, 90.00, 112.71, 90.00
R / Rfree (%)	21.2 / 26.9

The binding sites of Chlorine atom in the IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33 (pdb code 6hv0). 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 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33, PDB code: 6hv0:

Chlorine binding site 1 out of 1 in the IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of IRE1 Kinase/Rnase in Complex with Imidazo[1,2-B]Pyridazin-8-Amine Compound 33 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:31.1 occ:1.00 CL A:GUK1001 0.0 31.1 1.0 CAB A:GUK1001 1.8 22.9 1.0 NAA A:GUK1001 2.7 17.1 1.0 CAC A:GUK1001 2.8 25.8 1.0 O A:LEU577 3.1 48.1 1.0 CG2 A:VAL586 3.3 46.3 1.0 CB A:HIS723 3.4 40.1 1.0 C A:LEU577 3.5 51.0 1.0 O A:HIS723 3.8 39.3 1.0 N A:GLY578 3.9 42.1 1.0 CA A:GLY578 3.9 41.7 1.0 NAF A:GUK1001 3.9 18.8 1.0 CB A:LEU577 4.0 34.6 1.0 O A:HOH1116 4.0 42.6 1.0 CD2 A:PHE725 4.1 35.6 1.0 CAD A:GUK1001 4.1 23.7 1.0 C A:HIS723 4.2 42.1 1.0 CA A:HIS723 4.2 39.1 1.0 CA A:LEU577 4.4 41.0 1.0 N A:HIS723 4.4 48.8 1.0 CB A:VAL586 4.4 42.4 1.0 CD2 A:LEU714 4.5 17.4 1.0 CG A:HIS723 4.5 38.6 1.0 CAE A:GUK1001 4.6 18.3 1.0 CD1 A:LEU714 4.6 25.6 1.0 CE2 A:PHE725 4.7 41.0 1.0 C A:GLY578 4.8 47.6 1.0 CG A:PHE725 5.0 30.0 1.0 CG1 A:VAL586 5.0 33.1 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