Chlorine in PDB 2wgj: X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met

All present enzymatic activity of X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met:
2.7.10.1;

The structure of X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met, PDB code: 2wgj was solved by M.Mctigue, N.Grodsky, K.Ryan, M.Tran-Dube, J.J.Cui, B.Mroczkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.926, 94.192, 45.990, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 23.2

The structure of X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met (pdb code 2wgj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met, PDB code: 2wgj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2346 b:39.7 occ:1.00 CL A:VGH2346 0.0 39.7 1.0 C13 A:VGH2346 1.7 38.6 1.0 C3 A:VGH2346 2.6 38.2 1.0 C17 A:VGH2346 2.8 39.2 1.0 C21 A:VGH2346 3.2 39.1 1.0 CA A:GLY1085 3.7 39.4 1.0 CD1 A:TYR1230 3.8 33.9 1.0 O A:HOH2060 3.8 48.7 1.0 C4 A:VGH2346 3.8 40.7 1.0 O A:ILE1084 3.9 38.9 1.0 CG2 A:VAL1092 3.9 33.2 1.0 C2 A:VGH2346 3.9 37.7 1.0 CG A:TYR1230 4.0 32.8 1.0 C18 A:VGH2346 4.0 40.4 1.0 CE1 A:TYR1230 4.1 33.4 1.0 O27 A:VGH2346 4.2 39.5 1.0 C1 A:VGH2346 4.3 39.3 1.0 N A:GLY1085 4.4 38.8 1.0 C15 A:VGH2346 4.4 39.3 1.0 C A:ILE1084 4.4 38.3 1.0 C12 A:VGH2346 4.5 38.6 1.0 CB A:VAL1092 4.5 33.4 1.0 C6 A:VGH2346 4.5 46.0 1.0 CB A:TYR1230 4.5 33.1 1.0 CD2 A:TYR1230 4.6 33.4 1.0 CZ A:TYR1230 4.6 34.4 1.0 C A:GLY1085 4.7 40.3 1.0 CE2 A:TYR1230 4.8 33.7 1.0 C14 A:VGH2346 4.9 42.3 1.0 CG1 A:VAL1092 4.9 33.5 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Pf-02341066 Bound to the Kinase Domain of C-Met within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2346 b:48.0 occ:1.00 CL2 A:VGH2346 0.0 48.0 1.0 C18 A:VGH2346 1.7 40.4 1.0 C12 A:VGH2346 2.7 38.6 1.0 C17 A:VGH2346 2.8 39.2 1.0 F A:VGH2346 2.8 38.4 1.0 C21 A:VGH2346 3.2 39.1 1.0 O27 A:VGH2346 3.2 39.5 1.0 C1 A:VGH2346 3.3 39.3 1.0 CB A:ALA1221 3.6 32.8 1.0 CD2 A:LEU1140 3.8 33.6 1.0 N A:ASP1222 3.9 33.0 1.0 C2 A:VGH2346 4.0 37.7 1.0 C13 A:VGH2346 4.0 38.6 1.0 CB A:ALA1226 4.1 38.6 1.0 C15 A:VGH2346 4.2 39.3 1.0 CG A:MET1211 4.5 31.8 1.0 N22 A:VGH2346 4.5 36.2 1.0 C3 A:VGH2346 4.5 38.2 1.0 CD1 A:LEU1157 4.5 31.7 1.0 CA A:ASP1222 4.5 33.3 1.0 SD A:MET1211 4.5 33.6 1.0 C19 A:VGH2346 4.7 39.0 1.0 CE A:MET1211 4.8 31.9 1.0 CA A:ALA1221 4.8 32.5 1.0 C A:ALA1221 4.8 32.9 1.0 CE2 A:TYR1230 4.9 33.7 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