Chlorine in PDB 6sm8: Human JAK1 Kinase Domain in Complex with Inhibitor

All present enzymatic activity of Human JAK1 Kinase Domain in Complex with Inhibitor:
2.7.10.2;

The structure of Human JAK1 Kinase Domain in Complex with Inhibitor, PDB code: 6sm8 was solved by J.A.Read, H.Steuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.48 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.194, 174.065, 44.956, 90.00, 94.16, 90.00
R / Rfree (%)	21.2 / 24.1

The binding sites of Chlorine atom in the Human JAK1 Kinase Domain in Complex with Inhibitor (pdb code 6sm8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human JAK1 Kinase Domain in Complex with Inhibitor, PDB code: 6sm8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human JAK1 Kinase Domain in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human JAK1 Kinase Domain in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:44.3 occ:1.00 CL A:LKT1201 0.0 44.3 1.0 C A:LKT1201 1.7 36.7 1.0 C1 A:LKT1201 2.7 32.7 1.0 C21 A:LKT1201 2.7 34.1 1.0 C22 A:LKT1201 3.0 37.4 1.0 O A:GLY884 3.2 48.1 1.0 N7 A:LKT1201 3.6 38.0 1.0 CE1 A:PHE886 3.8 60.8 1.0 CZ A:PHE886 3.8 60.4 1.0 CA A:GLY1023 3.8 32.9 1.0 N A:GLY887 4.0 44.9 1.0 C2 A:LKT1201 4.0 33.0 1.0 C4 A:LKT1201 4.1 32.9 1.0 NZ A:LYS908 4.1 33.5 1.0 CD1 A:PHE886 4.1 59.4 1.0 CE2 A:PHE886 4.1 62.0 1.0 C A:GLY884 4.2 50.5 1.0 CB A:HIS885 4.2 49.1 1.0 C A:GLY1023 4.3 39.4 1.0 N A:PHE886 4.3 51.3 1.0 O A:GLY1023 4.3 40.3 1.0 CA A:GLY887 4.4 43.7 1.0 CG A:PHE886 4.4 56.4 1.0 CD2 A:PHE886 4.4 59.2 1.0 C3 A:LKT1201 4.5 30.6 1.0 C A:PHE886 4.8 50.2 1.0 OD2 A:ASP1021 4.9 34.9 1.0 CA A:HIS885 4.9 49.0 1.0 N A:HIS885 4.9 49.0 1.0 OE1 A:GLU925 4.9 35.6 1.0 CD2 A:LEU1024 4.9 46.6 1.0 CG A:HIS885 5.0 51.8 1.0 C A:HIS885 5.0 54.5 1.0 N A:GLY1023 5.0 32.0 1.0 CA A:GLY884 5.0 45.6 1.0

Chlorine binding site 2 out of 2 in the Human JAK1 Kinase Domain in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human JAK1 Kinase Domain in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:29.0 occ:1.00 CL B:LKT1201 0.0 29.0 1.0 C B:LKT1201 1.7 24.2 1.0 C1 B:LKT1201 2.7 23.3 1.0 C21 B:LKT1201 2.7 21.0 1.0 C22 B:LKT1201 3.0 23.7 1.0 O B:GLY884 3.3 27.4 1.0 N7 B:LKT1201 3.5 24.1 1.0 CZ B:PHE886 3.7 40.6 1.0 CE1 B:PHE886 3.7 40.6 1.0 CA B:GLY1023 3.8 18.2 1.0 CE2 B:PHE886 3.9 42.9 1.0 CB B:HIS885 4.0 29.1 1.0 C2 B:LKT1201 4.0 21.6 1.0 C4 B:LKT1201 4.1 19.9 1.0 CD1 B:PHE886 4.1 39.1 1.0 N B:GLY887 4.1 25.2 1.0 C B:GLY884 4.2 30.7 1.0 C B:GLY1023 4.2 22.5 1.0 O B:GLY1023 4.2 18.9 1.0 CD2 B:PHE886 4.3 39.8 1.0 N B:PHE886 4.3 30.6 1.0 NZ B:LYS908 4.3 16.7 1.0 CG B:PHE886 4.4 36.4 1.0 C3 B:LKT1201 4.5 21.9 1.0 CA B:GLY887 4.6 22.2 1.0 CD2 B:LEU1024 4.6 33.1 1.0 O B:HOH1349 4.7 28.4 1.0 CG B:HIS885 4.8 32.9 1.0 CA B:HIS885 4.8 28.4 1.0 N B:HIS885 4.9 28.0 1.0 C B:PHE886 4.9 31.6 1.0 OD2 B:ASP1021 4.9 16.8 1.0 C B:HIS885 4.9 33.8 1.0 N B:GLY1023 5.0 17.9 1.0

Q.Su, E.Banks, G.Bebernitz, K.Bell, C.F.Borenstein, H.Chen, C.Chuaqui, N.Deng, A.D.Ferguson, S.P.Kawatkar, N.P.Grimster, L.Ruston, P.Lyne, J.A.Read, X.Y.Peng, X.Pei, S.Fawell, Z.Tang, S.Throner, M.M.Vasbinder, H.Wang, J.Winter-Holt, R.Woessner, A.Wu, W.Yang, M.Zinda, J.G.Kettle. Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-Methyl-Pyrazol-4-Yl) Amino]Pyrimidin-4-Yl]-1H-Indol-7-Yl]-2-(4-Methylpiperazin-1- Yl)Propenamide (AZD4205) As A Potent and Selective Janus Kinase 1 (JAK1) Inhibitor. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32297743
DOI: 10.1021/ACS.JMEDCHEM.9B01392