Chlorine in PDB 2xp2: Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)

All present enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066):
2.7.10.1;

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066), PDB code: 2xp2 was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, S.Timofeevski, T.Marrone, J.J.Cui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.76 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.633, 57.086, 104.709, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 25.2

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) (pdb code 2xp2). 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 the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066), PDB code: 2xp2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:44.3 occ:1.00 CL A:VGH9000 0.0 44.3 1.0 C13 A:VGH9000 1.7 43.2 1.0 C3 A:VGH9000 2.7 43.3 1.0 C17 A:VGH9000 2.8 43.0 1.0 C21 A:VGH9000 3.2 39.1 1.0 C4 A:VGH9000 3.7 32.9 1.0 O A:HOH2016 3.8 53.4 1.0 C2 A:VGH9000 4.0 42.2 1.0 CG2 A:VAL1130 4.1 35.2 1.0 C6 A:VGH9000 4.1 37.8 1.0 C18 A:VGH9000 4.2 45.0 1.0 O27 A:VGH9000 4.2 33.9 1.0 C1 A:VGH9000 4.3 37.3 1.0 C15 A:VGH9000 4.4 32.2 1.0 CB A:VAL1130 4.5 37.1 1.0 CG1 A:VAL1130 4.6 35.7 1.0 C12 A:VGH9000 4.6 45.1 1.0 O A:GLY1123 4.7 59.2 1.0 C14 A:VGH9000 4.8 34.5 1.0 C16 A:VGH9000 4.9 36.4 1.0

Chlorine binding site 2 out of 2 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:59.1 occ:1.00 CL2 A:VGH9000 0.0 59.1 1.0 C18 A:VGH9000 1.8 45.0 1.0 C12 A:VGH9000 2.7 45.1 1.0 C17 A:VGH9000 2.8 43.0 1.0 F A:VGH9000 3.0 43.0 1.0 O A:GLY1269 3.0 39.5 1.0 O A:HOH2100 3.2 48.1 1.0 C1 A:VGH9000 3.3 37.3 1.0 C21 A:VGH9000 3.3 39.1 1.0 C A:GLY1269 3.3 34.5 1.0 O27 A:VGH9000 3.3 33.9 1.0 CD1 A:LEU1256 3.4 29.5 1.0 O A:HOH2101 3.6 46.8 1.0 CA A:GLY1269 3.7 31.4 1.0 N A:ASP1270 4.1 33.2 1.0 C2 A:VGH9000 4.1 42.2 1.0 C15 A:VGH9000 4.2 32.2 1.0 C13 A:VGH9000 4.2 43.2 1.0 CG A:LEU1256 4.2 26.7 1.0 CD1 A:LEU1196 4.3 29.3 1.0 N22 A:VGH9000 4.3 27.0 1.0 CA A:ASP1270 4.5 32.7 1.0 C19 A:VGH9000 4.6 31.0 1.0 C3 A:VGH9000 4.6 43.3 1.0 CD2 A:LEU1256 4.7 29.2 1.0 CB A:ASP1270 4.8 35.3 1.0 N A:GLY1269 5.0 26.2 1.0

J.J.Cui, M.Tran-Dube, H.Shen, M.Nambu, P.P.Kung, M.Pairish, L.Jia, J.Meng, L.Funk, I.Botrous, M.Mctigue, N.Grodsky, K.Ryan, E.Padrique, G.Alton, S.Timofeevski, S.Yamazaki, Q.Li, H.Zou, J.Christensen, B.Mroczkowski, S.Bender, R.S.Kania, M.P.Edwards. Structure Based Drug Design of Crizotinib (Pf-02341066), A Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-Met) Kinase and Anaplastic Lymphoma Kinase (Alk). J.Med.Chem V. 54 6342 2011.
ISSN: ISSN 0022-2623
PubMed: 21812414
DOI: 10.1021/JM2007613