Chlorine in PDB 2wkm: X-Ray Structure of Pha-00665752 Bound to the Kinase Domain of C-Met

All present enzymatic activity of X-Ray Structure of Pha-00665752 Bound to the Kinase Domain of C-Met:
2.7.10.1;

The structure of X-Ray Structure of Pha-00665752 Bound to the Kinase Domain of C-Met, PDB code: 2wkm was solved by M.Mctigue, N.Grodsky, K.Ryan, J.J.Cui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	200.00 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	77.435, 95.787, 45.601, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 27.5

The binding sites of Chlorine atom in the X-Ray Structure of Pha-00665752 Bound to the Kinase Domain of C-Met (pdb code 2wkm). 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 Pha-00665752 Bound to the Kinase Domain of C-Met, PDB code: 2wkm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Pha-00665752 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 Pha-00665752 Bound to the Kinase Domain of C-Met within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2345 b:55.8 occ:1.00 CL6 A:PFY2345 0.0 55.8 1.0 C6 A:PFY2345 1.7 50.5 1.0 C5 A:PFY2345 2.7 50.8 1.0 C1 A:PFY2345 2.8 49.1 1.0 C14 A:PFY2345 3.1 42.2 1.0 CG2 A:VAL1092 3.4 36.1 1.0 C10 A:PFY2345 3.6 31.2 1.0 C7 A:PFY2345 3.6 34.2 1.0 OH A:TYR1230 3.7 41.4 1.0 CG1 A:VAL1092 3.8 34.5 1.0 CZ A:TYR1230 3.9 43.0 1.0 CB A:VAL1092 4.0 36.3 1.0 CE1 A:TYR1230 4.0 43.4 1.0 C17 A:PFY2345 4.0 33.0 1.0 S11 A:PFY2345 4.1 36.9 1.0 C4 A:PFY2345 4.1 48.4 1.0 C2 A:PFY2345 4.1 50.6 1.0 C8 A:PFY2345 4.1 34.3 1.0 C18 A:PFY2345 4.5 32.3 1.0 C9 A:PFY2345 4.5 33.6 1.0 C3 A:PFY2345 4.6 49.9 1.0 CE2 A:TYR1230 4.7 44.3 1.0 C21 A:PFY2345 4.8 33.4 1.0 CD1 A:TYR1230 4.8 43.9 1.0 O12 A:PFY2345 4.8 36.7 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Pha-00665752 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 Pha-00665752 Bound to the Kinase Domain of C-Met within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2345 b:53.4 occ:1.00 CL5 A:PFY2345 0.0 53.4 1.0 C2 A:PFY2345 1.7 50.6 1.0 C3 A:PFY2345 2.7 49.9 1.0 C1 A:PFY2345 2.8 49.1 1.0 C14 A:PFY2345 3.2 42.2 1.0 O13 A:PFY2345 3.2 38.0 1.0 OD1 A:ASN1209 3.3 27.6 1.0 CD2 A:TYR1230 3.8 44.7 1.0 S11 A:PFY2345 3.8 36.9 1.0 O A:ARG1208 3.8 29.2 1.0 C4 A:PFY2345 4.1 48.4 1.0 C6 A:PFY2345 4.1 50.5 1.0 O A:HOH2095 4.1 48.6 1.0 CB A:ASP1222 4.3 33.6 1.0 CG A:TYR1230 4.3 44.0 1.0 CG A:ASP1222 4.3 35.3 1.0 CE2 A:TYR1230 4.3 44.3 1.0 OD1 A:ASP1222 4.3 35.7 1.0 O A:HOH2094 4.3 34.8 1.0 CG A:ASN1209 4.4 26.0 1.0 CB A:TYR1230 4.5 43.4 1.0 CA A:ASN1209 4.6 26.1 1.0 C5 A:PFY2345 4.6 50.8 1.0 OD2 A:ASP1222 4.8 36.8 1.0 C A:ARG1208 4.8 28.1 1.0 O12 A:PFY2345 4.9 36.7 1.0 SD A:MET1211 5.0 35.1 1.0 CB A:ASN1209 5.0 24.3 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