Chlorine in PDB 4anq: Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib

All present enzymatic activity of Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib:
2.7.10.1;

The structure of Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 4anq was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.31 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.626, 57.473, 104.617, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Structure of G1269A Mutant 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 G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib (pdb code 4anq). 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 G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 4anq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of G1269A Mutant 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 G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:31.9 occ:1.00 CL A:VGH9000 0.0 31.9 1.0 C13 A:VGH9000 1.7 30.7 1.0 C3 A:VGH9000 2.7 30.4 1.0 C17 A:VGH9000 2.8 31.1 1.0 C21 A:VGH9000 3.2 29.0 1.0 C4 A:VGH9000 3.8 26.3 1.0 O A:HOH2078 3.8 51.3 1.0 C6 A:VGH9000 4.0 33.3 1.0 C2 A:VGH9000 4.0 31.7 1.0 CG2 A:VAL1130 4.0 29.5 1.0 C18 A:VGH9000 4.2 33.6 1.0 O27 A:VGH9000 4.2 27.0 1.0 C1 A:VGH9000 4.3 31.2 1.0 C15 A:VGH9000 4.4 25.5 1.0 CB A:VAL1130 4.5 30.6 1.0 CG1 A:VAL1130 4.6 29.7 1.0 C12 A:VGH9000 4.6 33.2 1.0 C14 A:VGH9000 4.8 28.1 1.0 C16 A:VGH9000 4.8 30.7 1.0 O A:LEU1122 4.9 48.6 1.0 N24 A:VGH9000 5.0 35.4 1.0

Chlorine binding site 2 out of 2 in the Structure of G1269A Mutant 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 G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:45.5 occ:1.00 CL2 A:VGH9000 0.0 45.5 1.0 C18 A:VGH9000 1.8 33.6 1.0 C12 A:VGH9000 2.7 33.2 1.0 C17 A:VGH9000 2.8 31.1 1.0 F A:VGH9000 3.0 33.9 1.0 O A:HOH2124 3.1 36.3 1.0 C1 A:VGH9000 3.2 31.2 1.0 C21 A:VGH9000 3.3 29.0 1.0 CB A:ALA1269 3.3 24.9 1.0 O27 A:VGH9000 3.4 27.0 1.0 CD1 A:LEU1256 3.5 24.3 1.0 O A:ALA1269 3.5 30.1 1.0 C A:ALA1269 3.7 26.6 1.0 O A:HOH2049 3.8 36.9 1.0 CA A:ALA1269 4.1 23.3 1.0 C2 A:VGH9000 4.1 31.7 1.0 C13 A:VGH9000 4.2 30.7 1.0 N A:ASP1270 4.2 24.7 1.0 CD1 A:LEU1196 4.2 24.6 1.0 C15 A:VGH9000 4.2 25.5 1.0 CG A:LEU1256 4.2 21.4 1.0 N22 A:VGH9000 4.4 22.4 1.0 CA A:ASP1270 4.6 25.3 1.0 C3 A:VGH9000 4.6 30.4 1.0 C19 A:VGH9000 4.7 24.0 1.0 CD2 A:LEU1256 4.8 23.6 1.0 CB A:ASP1270 4.9 26.7 1.0

Q.Huang, T.W.Johnson, S.Bailey, A.Brooun, K.D.Bunker, B.J.Burke, M.R.Collins, A.S.Cook, J.J.Cui, K.N.Dack, J.G.Deal, Y.Deng, D.Dinh, L.D.Engstrom, M.He, J.Hoffman, R.L.Hoffman, P.S.Johnson, R.S.Kania, H.Lam, J.L.Lam, P.T.Le, Q.Li, L.Lingardo, W.Liu, M.W.Lu, M.Mctigue, C.L.Palmer, P.F.Richardson, N.W.Sach, H.Shen, T.Smeal, G.L.Smith, A.E.Stewart, S.Timofeevski, K.Tsaparikos, H.Wang, H.Zhu, J.Zhu, H.Y.Zou, M.P.Edwards. Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem. V. 57 1170 2014.
ISSN: ISSN 0022-2623
PubMed: 24432909
DOI: 10.1021/JM401805H