Chlorine in PDB 3zbf: Structure of Human ROS1 Kinase Domain in Complex with Crizotinib

All present enzymatic activity of Structure of Human ROS1 Kinase Domain in Complex with Crizotinib:
2.7.10.1;

The structure of Structure of Human ROS1 Kinase Domain in Complex with Crizotinib, PDB code: 3zbf was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.23 / 2.20
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	106.854, 106.854, 50.357, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 28.2

The structure of Structure of Human ROS1 Kinase Domain in Complex with Crizotinib also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Structure of Human ROS1 Kinase Domain in Complex with Crizotinib (pdb code 3zbf). 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 Human ROS1 Kinase Domain in Complex with Crizotinib, PDB code: 3zbf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human ROS1 Kinase Domain in Complex with Crizotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human ROS1 Kinase Domain in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3000 b:53.9 occ:1.00 CL A:VGH3000 0.0 53.9 1.0 C13 A:VGH3000 1.7 51.6 1.0 C3 A:VGH3000 2.7 51.6 1.0 C17 A:VGH3000 2.8 51.2 1.0 O A:HOH3020 3.1 45.5 1.0 C21 A:VGH3000 3.2 48.0 1.0 C4 A:VGH3000 3.6 40.9 1.0 C7 A:VGH3000 3.6 48.9 1.0 C2 A:VGH3000 4.0 51.9 1.0 C18 A:VGH3000 4.1 53.2 1.0 O27 A:VGH3000 4.2 42.3 1.0 CG2 A:VAL1959 4.3 63.1 1.0 C1 A:VGH3000 4.3 44.9 1.0 C15 A:VGH3000 4.3 39.0 1.0 C16 A:VGH3000 4.5 44.8 1.0 C14 A:VGH3000 4.5 40.9 1.0 C12 A:VGH3000 4.6 53.2 1.0 N26 A:VGH3000 4.7 52.2 1.0 CB A:VAL1959 4.8 65.0 1.0 CG1 A:VAL1959 4.8 62.2 1.0 C20 A:VGH3000 4.9 57.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Human ROS1 Kinase Domain in Complex with Crizotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human ROS1 Kinase Domain in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3000 b:65.4 occ:1.00 CL2 A:VGH3000 0.0 65.4 1.0 C18 A:VGH3000 1.7 53.2 1.0 C12 A:VGH3000 2.7 53.2 1.0 C17 A:VGH3000 2.8 51.2 1.0 F A:VGH3000 2.9 51.9 1.0 O A:GLY2101 3.1 51.8 1.0 C1 A:VGH3000 3.2 44.9 1.0 C21 A:VGH3000 3.3 48.0 1.0 CD2 A:LEU2010 3.4 36.9 1.0 O A:HOH3079 3.4 54.4 1.0 CD1 A:LEU2086 3.4 36.4 1.0 O27 A:VGH3000 3.4 42.3 1.0 C A:GLY2101 3.5 48.5 1.0 CA A:GLY2101 4.0 45.7 1.0 C2 A:VGH3000 4.0 51.9 1.0 N A:ASP2102 4.1 49.0 1.0 C13 A:VGH3000 4.1 51.6 1.0 CG A:LEU2086 4.2 36.2 1.0 C15 A:VGH3000 4.3 39.0 1.0 CA A:ASP2102 4.5 50.7 1.0 N22 A:VGH3000 4.6 36.6 1.0 CD1 A:LEU2026 4.6 40.4 1.0 CB A:ASP2102 4.6 52.8 1.0 C3 A:VGH3000 4.6 51.6 1.0 CD2 A:LEU2086 4.8 39.5 1.0 C19 A:VGH3000 4.8 37.3 1.0 CG A:LEU2010 4.8 37.2 1.0

M.M.Awad, R.Katayama, M.Mctigue, W.Liu, Y.Deng, A.Brooun, L.Friboulet, D.Huang, M.D.Falk, S.Timofeevski, K.D.Wilner, E.L.Lockerman, T.M.Khan, S.Mahmood, J.F.Gainor, S.R.Digumarthy, J.R.Stone, M.Mino-Kenudson, J.G.Christensen, J.Iafrate, J.A.Engelman, A.T.Shaw. Acquired Resistance to Crizotinib From A Mutation in CD74-ROS1 N.Engl.J.Med. V. 368 2395 2013.
ISSN: ISSN 0028-4793
PubMed: 23724914
DOI: 10.1056/NEJMOA1215530