Chlorine in PDB 8bm2: Crystal Structure of JAK2 JH1 in Complex with Gandotinib

All present enzymatic activity of Crystal Structure of JAK2 JH1 in Complex with Gandotinib:
2.7.10.2;

The structure of Crystal Structure of JAK2 JH1 in Complex with Gandotinib, PDB code: 8bm2 was solved by Y.Miao, T.Haikarainen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.46 / 1.50
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.894, 69.254, 110.299, 90, 98.68, 90
R / Rfree (%)	17.7 / 20.2

The structure of Crystal Structure of JAK2 JH1 in Complex with Gandotinib also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of JAK2 JH1 in Complex with Gandotinib (pdb code 8bm2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of JAK2 JH1 in Complex with Gandotinib, PDB code: 8bm2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of JAK2 JH1 in Complex with Gandotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of JAK2 JH1 in Complex with Gandotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:19.1 occ:1.00 CL32 A:QQC1201 0.0 19.1 1.0 C29 A:QQC1201 1.7 18.4 1.0 C28 A:QQC1201 2.7 17.6 1.0 C30 A:QQC1201 2.7 18.4 1.0 HA A:ASN981 2.7 17.7 1.0 H301 A:QQC1201 2.8 22.2 1.0 H281 A:QQC1201 2.9 21.2 1.0 HB2 A:ASP994 2.9 20.4 0.5 HA3 A:GLY993 2.9 19.4 0.5 HG A:LEU983 3.1 19.2 1.0 C A:GLY993 3.3 17.4 0.5 O A:ASN981 3.3 16.0 1.0 C A:ASN981 3.4 15.9 1.0 HB2 A:ASP994 3.4 22.4 0.5 HA3 A:GLY993 3.5 19.3 0.5 CA A:ASN981 3.5 14.7 1.0 O A:GLY993 3.5 15.8 0.5 CA A:GLY993 3.5 16.1 0.5 N A:ASP994 3.7 16.6 0.5 CB A:ASP994 3.7 17.0 0.5 HD11 A:LEU983 3.7 22.4 1.0 H A:ASP994 3.7 20.8 0.5 HB3 A:ASP994 3.7 20.4 0.5 H A:GLY993 3.8 17.1 0.5 N A:ASP994 3.9 17.3 0.5 HD21 A:LEU983 3.9 21.1 1.0 CG A:LEU983 3.9 16.0 1.0 HB3 A:ASP994 3.9 22.4 0.5 H A:ASP994 3.9 19.9 0.5 H A:GLY993 3.9 18.2 0.5 C31 A:QQC1201 3.9 18.5 1.0 C27 A:QQC1201 4.0 19.7 1.0 O A:ARG980 4.0 15.0 1.0 CB A:ASP994 4.0 18.6 0.5 N A:ILE982 4.1 14.9 1.0 C A:GLY993 4.1 16.5 0.5 CA A:GLY993 4.1 16.1 0.5 HB3 A:ASN981 4.1 16.5 1.0 N A:GLY993 4.2 14.3 0.5 CD1 A:LEU983 4.2 18.6 1.0 HD12 A:LEU983 4.3 22.4 1.0 HB3 A:PHE860 4.3 27.9 1.0 CA A:ASP994 4.3 16.6 0.5 CD2 A:LEU983 4.3 17.6 1.0 OD1 A:ASN981 4.3 22.4 1.0 CB A:ASN981 4.3 13.8 1.0 HA2 A:GLY993 4.3 19.4 0.5 N A:GLY993 4.4 15.2 0.5 HD23 A:LEU983 4.4 21.1 1.0 CA A:ASP994 4.5 17.5 0.5 C26 A:QQC1201 4.5 17.7 1.0 N A:ASN981 4.5 15.3 1.0 H A:ILE982 4.5 17.9 1.0 HA A:ILE982 4.6 15.8 1.0 C A:ILE982 4.6 12.9 1.0 HA A:ASP994 4.7 21.0 0.5 CA A:ILE982 4.7 13.2 1.0 C A:ARG980 4.7 15.8 1.0 HA A:ASP994 4.7 19.9 0.5 N A:LEU983 4.8 13.0 1.0 H311 A:QQC1201 4.8 22.2 1.0 CG A:ASN981 4.8 20.1 1.0 O A:GLY993 4.8 14.8 0.5 H A:LEU983 4.8 15.6 1.0 O A:ILE982 4.9 15.3 1.0 CG A:ASP994 4.9 14.1 0.5 HD2 A:PHE860 4.9 42.5 1.0 HA2 A:GLY993 5.0 19.3 0.5 HB2 A:PHE860 5.0 27.9 1.0 F33 A:QQC1201 5.0 19.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of JAK2 JH1 in Complex with Gandotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of JAK2 JH1 in Complex with Gandotinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:21.5 occ:1.00 CL32 B:QQC1201 0.0 21.5 1.0 C29 B:QQC1201 1.7 19.4 1.0 C30 B:QQC1201 2.7 22.9 1.0 C28 B:QQC1201 2.7 19.1 1.0 H301 B:QQC1201 2.8 27.5 1.0 HA B:ASN981 2.8 16.9 1.0 H281 B:QQC1201 2.9 22.9 1.0 HG B:LEU983 2.9 20.6 1.0 HA3 B:GLY993 3.2 39.7 1.0 O B:ASN981 3.3 14.9 1.0 C B:ASN981 3.4 14.6 1.0 HB2 B:ASP994 3.4 30.8 1.0 CA B:ASN981 3.5 14.0 1.0 HB3 B:ASP994 3.7 30.8 1.0 H B:GLY993 3.8 21.5 1.0 H B:ASP994 3.8 26.6 1.0 CG B:LEU983 3.8 17.1 1.0 HD11 B:LEU983 3.9 27.5 1.0 N B:ASP994 3.9 22.2 1.0 CA B:GLY993 3.9 33.1 1.0 C31 B:QQC1201 3.9 20.2 1.0 C27 B:QQC1201 4.0 18.4 1.0 CB B:ASP994 4.0 25.6 1.0 HD21 B:LEU983 4.0 19.2 1.0 O B:ARG980 4.0 15.3 1.0 C B:GLY993 4.0 20.6 1.0 N B:ILE982 4.1 14.4 1.0 HB3 B:ASN981 4.2 19.6 1.0 N B:GLY993 4.2 17.9 1.0 CD1 B:LEU983 4.3 22.9 1.0 HD23 B:LEU983 4.3 19.2 1.0 CD2 B:LEU983 4.3 16.0 1.0 HD12 B:LEU983 4.4 27.5 1.0 CB B:ASN981 4.4 16.3 1.0 OD1 B:ASN981 4.4 19.9 1.0 HB3 B:PHE860 4.4 43.2 1.0 HA B:ILE982 4.5 18.7 1.0 C B:ILE982 4.5 14.2 1.0 C26 B:QQC1201 4.5 21.2 1.0 CA B:ASP994 4.5 28.1 1.0 N B:ASN981 4.5 13.7 1.0 H B:ILE982 4.5 17.3 1.0 CA B:ILE982 4.6 15.6 1.0 O B:HOH1478 4.6 27.6 1.0 N B:LEU983 4.7 13.6 1.0 C B:ARG980 4.7 15.9 1.0 HA2 B:GLY993 4.7 39.7 1.0 O B:ILE982 4.8 14.6 1.0 H311 B:QQC1201 4.8 24.2 1.0 O B:GLY993 4.8 28.0 1.0 H B:LEU983 4.8 16.3 1.0 HA B:ASP994 4.8 33.8 1.0 CG B:ASN981 4.9 21.2 1.0 HD2 B:PHE860 5.0 50.5 1.0 CB B:LEU983 5.0 17.1 1.0

Y.Miao, O.Silvennoinen, T.Haikarainen. Structural Basis For JAK2 Inhibition By Clinical Stage Inhibitors To Be Published.