Chlorine in PDB 6n7a: Structure of the Human JAK1 Kinase Domain with Compound 39

All present enzymatic activity of Structure of the Human JAK1 Kinase Domain with Compound 39:
2.7.10.2;

The structure of Structure of the Human JAK1 Kinase Domain with Compound 39, PDB code: 6n7a was solved by P.J.Lupardus, D.Brown, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.62 / 1.33
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.720, 173.230, 45.060, 90.00, 94.17, 90.00
R / Rfree (%)	19.2 / 20.7

The binding sites of Chlorine atom in the Structure of the Human JAK1 Kinase Domain with Compound 39 (pdb code 6n7a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the Human JAK1 Kinase Domain with Compound 39, PDB code: 6n7a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the Human JAK1 Kinase Domain with Compound 39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Human JAK1 Kinase Domain with Compound 39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1203 b:13.2 occ:1.00 CL A:KEV1203 0.0 13.2 1.0 C13 A:KEV1203 1.7 10.7 1.0 C12 A:KEV1203 2.7 10.1 1.0 C14 A:KEV1203 2.7 10.7 1.0 O A:GLY887 3.5 15.4 1.0 C A:GLY887 3.6 16.6 1.0 N A:GLY884 3.7 15.6 1.0 N A:LYS888 3.8 13.5 1.0 CG2 A:VAL889 3.9 10.7 1.0 CA A:GLU883 4.0 15.8 1.0 CA A:LYS888 4.0 12.6 1.0 C15 A:KEV1203 4.0 10.2 1.0 C11 A:KEV1203 4.0 8.7 1.0 C A:GLU883 4.1 18.1 1.0 C A:LYS888 4.1 11.3 1.0 N A:VAL889 4.2 8.8 1.0 O A:GLY882 4.2 13.0 1.0 N A:GLU883 4.2 15.3 1.0 CA A:GLY887 4.3 18.4 1.0 C A:GLY882 4.3 13.9 1.0 C16 A:KEV1203 4.5 9.5 1.0 CA A:GLY884 4.5 16.6 1.0 O A:LYS888 4.8 10.7 1.0 CB A:VAL889 4.8 10.3 1.0 O A:GLU883 4.9 18.9 1.0 CE A:LYS908 5.0 12.4 1.0

Chlorine binding site 2 out of 2 in the Structure of the Human JAK1 Kinase Domain with Compound 39


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Human JAK1 Kinase Domain with Compound 39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1202 b:17.4 occ:1.00 CL B:KEV1202 0.0 17.4 1.0 C13 B:KEV1202 1.7 14.6 1.0 C14 B:KEV1202 2.7 15.1 1.0 C12 B:KEV1202 2.7 14.9 1.0 O B:GLY887 3.4 23.9 1.0 N B:GLY884 3.6 27.3 1.0 C B:GLY887 3.6 23.9 1.0 CA B:GLU883 3.8 23.3 1.0 CA B:LYS888 3.9 15.8 1.0 N B:LYS888 3.9 17.3 1.0 CG2 B:VAL889 3.9 13.6 1.0 C B:GLU883 3.9 29.7 1.0 C15 B:KEV1202 4.0 14.0 1.0 C11 B:KEV1202 4.0 12.8 1.0 C B:LYS888 4.1 16.4 1.0 O B:GLY882 4.1 19.0 1.0 N B:VAL889 4.2 13.2 1.0 N B:GLU883 4.3 21.0 1.0 C B:GLY882 4.4 20.5 1.0 CA B:GLY884 4.4 28.2 1.0 CA B:GLY887 4.4 23.4 1.0 C16 B:KEV1202 4.5 13.4 1.0 O B:LYS888 4.7 15.3 1.0 CB B:VAL889 4.7 13.8 1.0 CE B:LYS908 4.8 13.9 1.0 O B:GLU883 4.8 30.4 1.0

M.Zak, E.J.Hanan, P.Lupardus, D.G.Brown, C.Robinson, M.Siu, J.P.Lyssikatos, F.A.Romero, G.Zhao, T.Kellar, R.Mendonca, N.C.Ray, S.C.Goodacre, P.H.Crackett, N.Mclean, C.A.Hurley, P.W.Yuen, Y.X.Cheng, X.Liu, M.Liimatta, P.B.Kohli, J.Nonomiya, G.Salmon, G.Buckley, J.Lloyd, P.Gibbons, N.Ghilardi, J.R.Kenny, A.Johnson. Discovery of A Class of Highly Potent Janus Kinase 1/2 (JAK1/2) Inhibitors Demonstrating Effective Cell-Based Blockade of Il-13 Signaling. Bioorg.Med.Chem.Lett. V. 29 1522 2019.
ISSN: ESSN 1464-3405
PubMed: 30981576
DOI: 10.1016/J.BMCL.2019.04.008