Chlorine in PDB 4rj7: Egfr Kinase (T790M/L858R) with Inhibitor Compound 1

All present enzymatic activity of Egfr Kinase (T790M/L858R) with Inhibitor Compound 1:
2.7.10.1;

The structure of Egfr Kinase (T790M/L858R) with Inhibitor Compound 1, PDB code: 4rj7 was solved by C.Eigenbrot, C.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.36 / 2.55
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	146.605, 146.605, 146.605, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.4

The binding sites of Chlorine atom in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 1 (pdb code 4rj7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 1, PDB code: 4rj7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr Kinase (T790M/L858R) with Inhibitor Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:71.6 occ:1.00 CL1 A:3R11102 0.0 71.6 1.0 C29 A:3R11102 1.7 69.8 1.0 C28 A:3R11102 2.7 69.3 1.0 C24 A:3R11102 2.7 71.0 1.0 C22 A:3R11102 3.1 69.0 1.0 CG2 A:THR854 3.3 49.4 1.0 N21 A:3R11102 3.6 63.9 1.0 O A:ARG841 3.6 54.7 1.0 O23 A:3R11102 3.6 69.7 1.0 O13 A:3R11102 3.7 77.3 1.0 CD2 A:LEU844 3.8 50.8 1.0 C27 A:3R11102 4.0 72.0 1.0 CG A:LEU844 4.0 50.9 1.0 C25 A:3R11102 4.0 74.1 1.0 CD1 A:LEU844 4.2 52.0 1.0 OD1 A:ASN842 4.2 52.0 1.0 CA A:ASN842 4.5 48.2 1.0 C26 A:3R11102 4.5 73.4 1.0 C17 A:3R11102 4.5 58.2 1.0 CB A:THR854 4.7 54.5 1.0 C A:ARG841 4.7 53.4 1.0 C12 A:3R11102 4.8 76.2 1.0 OG1 A:THR854 4.9 59.9 1.0 O A:HOH1228 5.0 68.2 1.0

Chlorine binding site 2 out of 2 in the Egfr Kinase (T790M/L858R) with Inhibitor Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Egfr Kinase (T790M/L858R) with Inhibitor Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:78.8 occ:1.00 CL2 A:3R11102 0.0 78.8 1.0 C25 A:3R11102 1.7 74.1 1.0 C24 A:3R11102 2.7 71.0 1.0 C26 A:3R11102 2.7 73.4 1.0 C22 A:3R11102 3.0 69.0 1.0 O23 A:3R11102 3.3 69.7 1.0 CG2 A:VAL726 3.5 79.7 1.0 CD A:LYS745 3.6 87.7 1.0 N21 A:3R11102 3.6 63.9 1.0 CG A:LYS745 3.6 78.6 1.0 CG1 A:VAL726 3.7 76.1 1.0 O A:HOH1228 3.8 68.2 1.0 CE1 A:PHE723 3.8 0.3 1.0 CE A:LYS745 3.9 0.8 1.0 C27 A:3R11102 4.0 72.0 1.0 C29 A:3R11102 4.0 69.8 1.0 CB A:LYS745 4.1 63.1 1.0 CZ A:PHE723 4.1 0.3 1.0 NZ A:LYS745 4.1 1.0 1.0 CB A:VAL726 4.2 78.6 1.0 CE A:MET790 4.2 66.3 1.0 C28 A:3R11102 4.5 69.3 1.0 CD1 A:PHE723 4.5 0.8 1.0 C17 A:3R11102 4.6 58.2 1.0 O13 A:3R11102 4.8 77.3 1.0 CA A:LYS745 5.0 61.0 1.0 CE2 A:PHE723 5.0 0.7 1.0

E.J.Hanan, C.Eigenbrot, M.C.Bryan, D.J.Burdick, B.K.Chan, Y.Chen, J.Dotson, R.A.Heald, P.S.Jackson, H.La, M.D.Lainchbury, S.Malek, H.E.Purkey, G.Schaefer, S.Schmidt, E.M.Seward, S.Sideris, C.Tam, S.Wang, S.K.Yeap, I.Yen, J.Yin, C.Yu, I.Zilberleyb, T.P.Heffron. Discovery of Selective and Non-Covalent Diaminopyrimidine Based Inhibitors of Egfr Containing the T790M Resistance Mutation. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25383627
DOI: 10.1021/JM501578N