Chlorine in PDB 7vre: The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892

All present enzymatic activity of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892:
2.7.10.1;

The structure of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892, PDB code: 7vre was solved by S.J.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.85 / 2.51
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	146.246, 146.246, 146.246, 90, 90, 90
R / Rfree (%)	19.9 / 24.2

The binding sites of Chlorine atom in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892 (pdb code 7vre). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892, PDB code: 7vre:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:65.5 occ:1.00 CL1 A:7VH1101 0.0 65.5 1.0 C02 A:7VH1101 1.8 56.6 1.0 C03 A:7VH1101 2.8 58.6 1.0 C30 A:7VH1101 2.8 56.3 1.0 C32 A:7VH1101 3.2 63.8 1.0 C31 A:7VH1101 3.3 60.9 1.0 CB A:MET790 3.9 58.5 1.0 CB A:ALA743 3.9 52.1 1.0 N29 A:7VH1101 4.0 57.1 1.0 N04 A:7VH1101 4.0 56.4 1.0 CD1 A:LEU844 4.1 57.7 1.0 SG A:CYS775 4.2 82.4 1.0 SD A:MET790 4.2 80.1 1.0 CG A:MET790 4.4 70.7 1.0 CE A:MET790 4.4 67.0 1.0 O A:GLN791 4.4 54.8 1.0 OG1 A:THR854 4.4 69.4 1.0 N33 A:7VH1101 4.4 74.0 1.0 C05 A:7VH1101 4.4 56.3 1.0 C44 A:7VH1101 4.6 65.3 1.0 NZ A:LYS745 4.8 85.9 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HCD2892 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:70.3 occ:1.00 CL2 A:7VH1101 0.0 70.3 1.0 C09 A:7VH1101 1.8 62.2 1.0 C08 A:7VH1101 2.8 59.5 1.0 C11 A:7VH1101 2.8 65.9 1.0 N12 A:7VH1101 3.2 76.6 1.0 C24 A:7VH1101 3.3 80.5 1.0 N A:SER797 4.0 57.4 0.9 C07 A:7VH1101 4.1 59.9 1.0 C42 A:7VH1101 4.1 69.2 1.0 C23 A:7VH1101 4.1 85.5 1.0 C25 A:7VH1101 4.2 65.5 1.0 C43 A:7VH1101 4.2 64.2 1.0 OD2 A:ASP800 4.4 79.7 1.0 CA A:GLY796 4.4 53.6 1.0 CB A:SER797 4.4 57.5 1.0 C13 A:7VH1101 4.6 76.5 1.0 C A:GLY796 4.6 52.2 1.0 C26 A:7VH1101 4.6 62.1 1.0 C41 A:7VH1101 4.8 71.1 1.0 CA A:SER797 4.8 55.8 0.9 OG A:SER797 4.9 61.8 1.0 C44 A:7VH1101 4.9 65.3 1.0

H.Chen, M.Lai, T.Zhang, Y.Chen, L.Tong, S.Zhu, Y.Zhou, X.Ren, J.Ding, H.Xie, X.Lu, K.Ding. Conformational Constrained 4-(1-Sulfonyl-3-Indol)Yl-2-Phenylaminopyrimidine Derivatives As New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem. V. 65 6840 2022.
ISSN: ISSN 0022-2623
PubMed: 35446588
DOI: 10.1021/ACS.JMEDCHEM.2C00168