Chlorine in PDB 5hez: JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209

All present enzymatic activity of JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209:
2.7.10.2;

The structure of JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209, PDB code: 5hez was solved by M.Ultsch, C.Eigenbrot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.81 / 2.66
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	211.813, 215.649, 91.497, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 23.8

The structure of JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209 (pdb code 5hez). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209, PDB code: 5hez:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209


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) Mutant P1057A in Complex with TG101209 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:0.7 occ:1.00 NZ A:LYS1083 3.0 0.6 1.0 N4 C:1M31202 3.1 59.2 1.0 CE A:LYS1083 3.7 94.3 1.0 N2 C:1M31202 3.7 59.4 1.0 C11 C:1M31202 3.8 62.0 1.0 C6 C:1M31202 3.9 59.9 1.0 C4 C:1M31202 3.9 58.2 1.0 CD2 C:LEU1026 4.1 64.6 1.0 CD A:LYS1083 4.1 82.5 1.0 CG C:LEU1026 4.9 62.2 1.0 C3 C:1M31202 5.0 57.0 1.0 CD1 C:LEU1026 5.0 60.9 1.0

Chlorine binding site 2 out of 3 in the JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209


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) Mutant P1057A in Complex with TG101209 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:99.0 occ:1.00 NZ B:LYS1083 3.4 92.3 1.0 N2 D:1M31202 3.6 56.3 1.0 N4 D:1M31202 3.6 57.2 1.0 CD2 D:LEU1026 4.1 69.2 1.0 C4 D:1M31202 4.1 53.9 1.0 CE B:LYS1083 4.2 80.1 1.0 C3 D:1M31202 4.6 54.3 1.0 CG D:LEU1026 4.6 67.8 1.0 C6 D:1M31202 4.7 58.3 1.0 CD1 D:LEU1026 4.8 66.7 1.0 C11 D:1M31202 4.8 62.0 1.0

Chlorine binding site 3 out of 3 in the JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of JAK2 Kinase (JH1 Domain) Mutant P1057A in Complex with TG101209 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1201 b:89.1 occ:1.00 NZ D:LYS1083 3.2 89.0 1.0 N4 B:1M31202 3.3 45.1 1.0 N2 B:1M31202 3.5 42.1 1.0 C4 B:1M31202 3.9 41.1 1.0 CE D:LYS1083 3.9 82.0 1.0 CD2 B:LEU1026 4.1 59.5 1.0 C6 B:1M31202 4.3 48.7 1.0 C11 B:1M31202 4.4 51.3 1.0 C3 B:1M31202 4.6 42.4 1.0 CG B:LEU1026 4.6 58.1 1.0 CD D:LYS1083 4.7 70.8 1.0 CD1 B:LEU1026 4.7 57.7 1.0

C.A.Dendrou, A.Cortes, L.Shipman, H.G.Evans, K.E.Attfield, L.Jostins, T.Barber, G.Kaur, S.B.Kuttikkatte, O.A.Leach, C.Desel, S.L.Faergeman, J.Cheeseman, M.J.Neville, S.Sawcer, A.Compston, A.R.Johnson, C.Everett, J.I.Bell, F.Karpe, M.Ultsch, C.Eigenbrot, G.Mcvean, L.Fugger. Resolving TYK2 Locus Genotype-to-Phenotype Differences in Autoimmunity. Sci Transl Med V. 8 RA149 2016.
ISSN: ESSN 1946-6242
PubMed: 27807284
DOI: 10.1126/SCITRANSLMED.AAG1974