Chlorine in PDB 4hge: JAK2 Kinase (JH1 Domain) in Complex with Compound 8

All present enzymatic activity of JAK2 Kinase (JH1 Domain) in Complex with Compound 8:
2.7.10.2;

The structure of JAK2 Kinase (JH1 Domain) in Complex with Compound 8, PDB code: 4hge was solved by C.Eigenbrot, M.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	111.898, 111.898, 70.572, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.7

The binding sites of Chlorine atom in the JAK2 Kinase (JH1 Domain) in Complex with Compound 8 (pdb code 4hge). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the JAK2 Kinase (JH1 Domain) in Complex with Compound 8, PDB code: 4hge:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the JAK2 Kinase (JH1 Domain) in Complex with Compound 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of JAK2 Kinase (JH1 Domain) in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:46.1 occ:1.00 CL1 A:15V1201 0.0 46.1 1.0 C16 A:15V1201 1.8 28.0 1.0 C15 A:15V1201 2.8 26.2 1.0 C17 A:15V1201 2.8 18.2 1.0 N A:GLY858 3.4 41.2 1.0 CG2 A:VAL863 3.5 14.8 1.0 C A:LYS857 3.6 54.3 1.0 CA A:GLY858 3.7 72.3 1.0 O A:GLY856 4.0 29.2 1.0 O A:GLY861 4.0 33.8 1.0 C14 A:15V1201 4.1 20.8 1.0 CA A:LYS857 4.1 54.5 1.0 O A:LYS857 4.1 31.8 1.0 C11 A:15V1201 4.1 19.6 1.0 O A:HOH1355 4.1 32.7 1.0 O A:GLY858 4.2 42.4 1.0 C A:GLY856 4.3 30.8 1.0 C A:GLY861 4.3 34.4 1.0 OD1 A:ASP994 4.3 24.2 1.0 N A:LYS857 4.4 48.2 1.0 O A:HOH1339 4.4 33.2 1.0 C A:GLY858 4.5 73.5 1.0 N A:VAL863 4.5 21.1 1.0 C13 A:15V1201 4.6 24.0 1.0 CB A:VAL863 4.6 18.0 1.0 N A:SER862 4.6 28.1 1.0 CA A:SER862 4.6 30.9 1.0 C A:SER862 4.7 18.8 1.0 CE A:LYS882 4.9 18.5 1.0 CG A:ASP994 5.0 17.8 1.0

Chlorine binding site 2 out of 2 in the JAK2 Kinase (JH1 Domain) in Complex with Compound 8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of JAK2 Kinase (JH1 Domain) in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:41.6 occ:1.00 CL1 B:15V1201 0.0 41.6 1.0 C16 B:15V1201 1.8 27.3 1.0 C15 B:15V1201 2.8 28.3 1.0 C17 B:15V1201 2.8 15.7 1.0 N B:GLY858 3.6 49.5 1.0 CG2 B:VAL863 3.7 16.5 1.0 O B:GLY856 4.0 27.9 1.0 C B:LYS857 4.0 41.2 1.0 C14 B:15V1201 4.1 34.0 1.0 CA B:GLY858 4.1 51.6 1.0 C11 B:15V1201 4.1 24.8 1.0 O B:HOH1373 4.2 31.4 1.0 CA B:LYS857 4.2 53.0 1.0 C B:GLY856 4.2 22.9 1.0 O B:GLY861 4.2 23.8 1.0 N B:LYS857 4.2 25.4 1.0 N B:VAL863 4.3 19.2 1.0 CA B:SER862 4.5 17.2 1.0 CB B:VAL863 4.5 16.4 1.0 C B:SER862 4.5 14.7 1.0 C B:GLY861 4.5 26.2 1.0 C13 B:15V1201 4.6 31.2 1.0 N B:SER862 4.6 18.9 1.0 O B:LYS857 4.7 42.0 1.0 OD1 B:ASP994 4.7 24.4 1.0 CE B:LYS882 4.9 15.0 1.0

E.J.Hanan, A.Van Abbema, K.Barrett, W.S.Blair, J.Blaney, C.Chang, C.Eigenbrot, S.Flynn, P.Gibbons, C.A.Hurley, J.R.Kenny, J.Kulagowski, L.Lee, S.R.Magnuson, C.Morris, J.Murray, R.M.Pastor, T.Rawson, M.Siu, M.Ultsch, A.Zhou, D.Sampath, J.P.Lyssikatos. Discovery of Potent and Selective Pyrazolopyrimidine Janus Kinase 2 Inhibitors. J.Med.Chem. V. 55 10090 2012.
ISSN: ISSN 0022-2623
PubMed: 23061660
DOI: 10.1021/JM3012239