Chlorine in PDB 7er2: Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40

All present enzymatic activity of Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40:
2.7.10.1;

The structure of Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40, PDB code: 7er2 was solved by S.J.Zhu, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.62 / 2.66
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	145.926, 145.926, 145.926, 90, 90, 90
R / Rfree (%)	19.5 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40 (pdb code 7er2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40, PDB code: 7er2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:61.7 occ:1.00 CL1 A:JAU1101 0.0 61.7 1.0 C02 A:JAU1101 1.7 51.3 1.0 C05 A:JAU1101 2.6 49.7 1.0 C03 A:JAU1101 2.7 49.6 1.0 N06 A:JAU1101 2.8 53.6 1.0 CE A:MET790 3.4 65.5 1.0 CB A:ALA743 3.7 44.3 1.0 N17 A:JAU1101 3.8 51.2 1.0 N04 A:JAU1101 3.9 50.3 1.0 O12 A:JAU1101 3.9 63.3 1.0 CD1 A:LEU844 3.9 48.9 1.0 CG A:MET790 3.9 57.6 1.0 OG1 A:THR854 4.2 67.4 1.0 C07 A:JAU1101 4.2 55.6 1.0 SD A:MET790 4.2 73.1 1.0 C18 A:JAU1101 4.3 53.4 1.0 CB A:MET790 4.5 46.1 1.0 O A:GLN791 4.5 45.4 1.0 CG1 A:VAL726 4.8 55.1 1.0 P09 A:JAU1101 4.9 65.3 1.0 C08 A:JAU1101 5.0 61.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Egfr 696-1022 T790M/C797S in Complex with LS_2_40 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:103.2 occ:1.00 CL2 A:JAU1101 0.0 103.2 1.0 C22 A:JAU1101 1.7 68.0 1.0 C37 A:JAU1101 2.3 89.8 1.0 C36 A:JAU1101 2.3 97.8 1.0 N25 A:JAU1101 2.4 84.0 1.0 C24 A:JAU1101 2.5 67.6 1.0 C21 A:JAU1101 2.8 58.5 1.0 C27 A:JAU1101 3.0 82.7 1.0 C26 A:JAU1101 3.1 80.4 1.0 C28 A:JAU1101 3.2 98.1 1.0 C38 A:JAU1101 3.8 60.5 1.0 C20 A:JAU1101 4.0 55.6 1.0 N29 A:JAU1101 4.1 101.8 1.0 O A:PRO794 4.2 66.0 1.0 CA A:GLY796 4.4 51.0 1.0 CD2 A:LEU718 4.4 56.5 1.0 C39 A:JAU1101 4.4 55.5 1.0 N A:GLY796 4.5 52.6 1.0 C A:PHE795 4.7 51.4 1.0 C30 A:JAU1101 4.8 100.2 1.0 O A:PHE795 4.9 55.9 1.0

S.Li, T.Zhang, S.J.Zhu, C.Lei, M.Lai, L.Peng, L.Tong, Z.Pang, X.Lu, J.Ding, X.Ren, C.H.Yun, H.Xie, K.Ding. Optimization of Brigatinib As New Wild-Type Sparing Inhibitors of Egfr T790M/C797S Mutants. Acs Med.Chem.Lett. V. 13 196 2022.
ISSN: ISSN 1948-5875
PubMed: 35178175
DOI: 10.1021/ACSMEDCHEMLETT.1C00555