Chlorine in PDB 5aab: Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib

All present enzymatic activity of Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib:
2.7.10.1;

The structure of Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 5aab 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)	52.39 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.541, 57.449, 104.787, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24.6

The structure of Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (pdb code 5aab). 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 C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 5aab:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase 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 C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:43.3 occ:1.00 CL A:VGH9000 0.0 43.3 1.0 C13 A:VGH9000 1.7 42.8 1.0 C3 A:VGH9000 2.7 41.7 1.0 C17 A:VGH9000 2.8 42.8 1.0 C21 A:VGH9000 3.2 40.1 1.0 C4 A:VGH9000 3.8 36.4 1.0 C2 A:VGH9000 4.0 42.8 1.0 C18 A:VGH9000 4.2 45.2 1.0 C6 A:VGH9000 4.2 41.3 1.0 O27 A:VGH9000 4.2 37.2 1.0 CG2 A:VAL1130 4.2 41.0 1.0 C1 A:VGH9000 4.3 35.5 1.0 C15 A:VGH9000 4.4 35.1 1.0 CG1 A:VAL1130 4.5 41.6 1.0 CB A:VAL1130 4.5 41.6 1.0 O A:LEU1122 4.6 69.1 1.0 O A:GLY1123 4.6 79.3 1.0 C12 A:VGH9000 4.6 44.0 1.0 O A:HOH2125 4.8 54.0 1.0 C14 A:VGH9000 4.8 38.0 1.0 C16 A:VGH9000 4.9 40.1 1.0

Chlorine binding site 2 out of 2 in the Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase 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 C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:60.9 occ:1.00 CL2 A:VGH9000 0.0 60.9 1.0 C18 A:VGH9000 1.8 45.2 1.0 C12 A:VGH9000 2.7 44.0 1.0 C17 A:VGH9000 2.9 42.8 1.0 O A:GLY1269 2.9 36.6 1.0 F A:VGH9000 2.9 42.7 1.0 O A:HOH2123 3.2 50.1 1.0 C A:GLY1269 3.3 32.7 1.0 C21 A:VGH9000 3.3 40.1 1.0 C1 A:VGH9000 3.3 35.5 1.0 O27 A:VGH9000 3.4 37.2 1.0 CD1 A:LEU1256 3.4 27.0 1.0 CA A:GLY1269 3.7 29.5 1.0 N A:ASP1270 4.0 32.6 1.0 C2 A:VGH9000 4.1 42.8 1.0 C15 A:VGH9000 4.2 35.1 1.0 C13 A:VGH9000 4.2 42.8 1.0 N22 A:VGH9000 4.2 33.6 1.0 CG A:LEU1256 4.3 24.5 1.0 CD1 A:LEU1196 4.4 26.8 1.0 CA A:ASP1270 4.4 32.1 1.0 C19 A:VGH9000 4.6 34.5 1.0 C3 A:VGH9000 4.6 41.7 1.0 CB A:ASP1270 4.7 33.8 1.0 CD2 A:LEU1256 4.7 24.1 1.0 N A:GLY1269 5.0 26.4 1.0

A.T.Shaw, L.Friboulet, I.Leshchiner, J.F.Gainor, S.Bergqvist, A.Brooun, B.J.Burke, Y.Deng, W.Liu, L.Dardaei, R.L.Frias, K.R.Schultz, J.Logan, L.P.James, T.Smeal, S.Timofeevski, R.Katayama, A.J.Iafrate, L.Le, M.Mctigue, G.Getz, T.W.Johnson, J.A.Engelman. Resensitization to Crizotinib By the Lorlatinib Alk Resistance Mutation L1198F. N.Engl.J.Med. V. 374 54 2016.
ISSN: ISSN 0028-4793
PubMed: 26698910
DOI: 10.1056/NEJMOA1508887