Chlorine in PDB 7vra: The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476

All present enzymatic activity of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476:
2.7.10.1;

The structure of The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476, PDB code: 7vra 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)	22.37 / 2.41
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.973, 144.973, 144.973, 90, 90, 90
R / Rfree (%)	22 / 24.5

The binding sites of Chlorine atom in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476 (pdb code 7vra). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476, PDB code: 7vra:

Chlorine binding site 1 out of 1 in the The Crystal Structure of Egfr T790M/C797S with the Inhibitor HC5476


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 HC5476 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:61.2 occ:1.00 CL1 A:I0A1101 0.0 61.2 1.0 C02 A:I0A1101 1.8 56.5 1.0 C03 A:I0A1101 2.7 56.3 1.0 C28 A:I0A1101 2.8 57.3 1.0 C30 A:I0A1101 3.2 58.9 1.0 C29 A:I0A1101 3.3 60.1 1.0 SD A:MET790 3.6 79.4 1.0 CB A:MET790 3.9 53.1 1.0 CE A:MET790 3.9 79.5 1.0 N04 A:I0A1101 4.0 51.9 1.0 N27 A:I0A1101 4.0 55.6 1.0 OG1 A:THR854 4.2 76.7 1.0 CB A:ALA743 4.2 41.6 1.0 SG A:CYS775 4.2 101.1 0.5 SG A:CYS775 4.2 101.1 0.5 CG A:MET790 4.2 66.3 1.0 CD1 A:LEU844 4.3 57.1 1.0 N31 A:I0A1101 4.3 67.9 1.0 C05 A:I0A1101 4.5 58.5 1.0 C42 A:I0A1101 4.6 61.6 1.0 O A:GLN791 4.7 55.5 1.0 O36 A:I0A1101 4.8 79.2 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