Chlorine in PDB 7a6j: Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib, PDB code: 7a6j was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.92 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.33, 81.76, 89.85, 90, 90, 90
R / Rfree (%)	19 / 21.6

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib (pdb code 7a6j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib, PDB code: 7a6j:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib


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-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:70.1 occ:1.00 CL1 A:R2E1101 0.0 70.1 1.0 CAR A:R2E1101 1.8 47.1 1.0 CAT A:R2E1101 2.7 39.0 1.0 CAQ A:R2E1101 2.8 44.8 1.0 SD A:MET790 3.1 53.9 1.0 CL2 A:R2E1101 3.2 44.4 1.0 CD1 A:LEU788 3.6 37.2 1.0 CB A:LEU788 3.9 33.8 1.0 CG A:MET790 3.9 41.9 1.0 O A:HOH1270 4.0 51.8 1.0 CAV A:R2E1101 4.0 39.8 1.0 O A:HOH1277 4.0 52.1 1.0 CAP A:R2E1101 4.0 42.6 1.0 CG A:LEU788 4.4 37.1 1.0 CAO A:R2E1101 4.5 37.8 1.0 CD1 A:LEU777 4.6 33.4 1.0 CD A:LYS745 4.7 41.5 1.0 CE A:MET790 4.8 53.4 1.0 O A:HOH1265 4.8 38.8 1.0 CB A:LYS745 4.9 35.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib


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-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:44.4 occ:1.00 CL2 A:R2E1101 0.0 44.4 1.0 CAT A:R2E1101 1.8 39.0 1.0 CAV A:R2E1101 2.7 39.8 1.0 CAR A:R2E1101 2.8 47.1 1.0 FAW A:R2E1101 2.8 39.6 1.0 O A:LEU788 3.1 33.9 1.0 CL1 A:R2E1101 3.2 70.1 1.0 CG A:MET790 3.3 41.9 1.0 C A:LEU788 3.5 34.5 1.0 CB A:LYS745 3.7 35.0 1.0 CB A:LEU788 3.7 33.8 1.0 N A:LYS745 3.8 29.7 1.0 O A:ALA743 3.8 33.7 1.0 CB A:MET790 3.8 36.6 1.0 N A:MET790 3.8 34.5 1.0 SD A:MET790 3.9 53.9 1.0 N A:ILE789 4.0 35.6 1.0 CAO A:R2E1101 4.0 37.8 1.0 CAQ A:R2E1101 4.1 44.8 1.0 C A:ILE789 4.1 36.9 1.0 CA A:ILE789 4.2 32.7 1.0 CA A:LEU788 4.2 36.3 1.0 CA A:LYS745 4.4 35.9 1.0 C A:ALA743 4.4 34.3 1.0 CA A:MET790 4.5 35.1 1.0 C A:ILE744 4.5 35.5 1.0 CAP A:R2E1101 4.6 42.6 1.0 CA A:ILE744 4.6 31.1 1.0 O A:HOH1265 4.7 38.8 1.0 N A:ILE744 4.7 33.2 1.0 O A:ILE789 4.8 35.3 1.0 CB A:ALA743 4.9 31.3 1.0 CG A:LYS745 5.0 40.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1101 b:70.5 occ:1.00 CL1 B:R2E1101 0.0 70.5 1.0 CAR B:R2E1101 1.8 49.5 1.0 CAT B:R2E1101 2.7 41.4 1.0 CAQ B:R2E1101 2.8 40.9 1.0 CE B:MET790 3.1 54.0 1.0 CL2 B:R2E1101 3.2 42.1 1.0 SD B:MET790 3.6 59.6 1.0 CB B:ALA859 3.7 75.9 1.0 CD1 B:LEU788 3.7 49.8 1.0 CAV B:R2E1101 4.0 36.5 1.0 CAP B:R2E1101 4.0 37.9 1.0 CD B:LYS745 4.2 52.5 1.0 CB B:LEU788 4.2 36.9 1.0 CG B:MET790 4.2 46.7 1.0 CA B:ALA859 4.5 87.6 1.0 CAO B:R2E1101 4.5 37.0 1.0 CE B:MET766 4.6 63.0 1.0 CB B:LYS745 4.6 38.9 1.0 CG B:LEU788 4.6 41.6 1.0 OG1 B:THR854 4.9 48.9 1.0 OD1 B:ASP855 4.9 60.0 1.0 N B:ALA859 4.9 89.1 1.0 CG B:LYS745 5.0 39.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1101 b:42.1 occ:1.00 CL2 B:R2E1101 0.0 42.1 1.0 CAT B:R2E1101 1.8 41.4 1.0 CAV B:R2E1101 2.7 36.5 1.0 CAR B:R2E1101 2.8 49.5 1.0 FAW B:R2E1101 2.8 36.9 1.0 O B:LEU788 3.2 38.9 1.0 CL1 B:R2E1101 3.2 70.5 1.0 CG B:MET790 3.4 46.7 1.0 CB B:LYS745 3.5 38.9 1.0 N B:LYS745 3.7 35.4 1.0 C B:LEU788 3.8 36.5 1.0 CB B:LEU788 3.9 36.9 1.0 CB B:MET790 3.9 36.2 1.0 O B:ALA743 4.0 33.0 1.0 CAO B:R2E1101 4.0 37.0 1.0 CAQ B:R2E1101 4.1 40.9 1.0 SD B:MET790 4.1 59.6 1.0 N B:MET790 4.1 36.2 1.0 CA B:LYS745 4.2 36.7 1.0 N B:ILE789 4.4 37.6 1.0 C B:ILE744 4.4 34.1 1.0 C B:ILE789 4.4 36.3 1.0 CA B:LEU788 4.5 38.8 1.0 C B:ALA743 4.5 37.4 1.0 CA B:ILE789 4.6 33.5 1.0 CAP B:R2E1101 4.6 37.9 1.0 CE B:MET790 4.6 54.0 1.0 CA B:ILE744 4.6 36.7 1.0 CA B:MET790 4.7 40.6 1.0 CG B:LYS745 4.7 39.0 1.0 N B:ILE744 4.8 34.5 1.0 CD B:LYS745 4.8 52.5 1.0 CB B:ALA743 5.0 34.2 1.0

J.Lategahn, H.L.Tumbrink, C.Schultz-Fademrecht, A.Heimsoeth, L.Werr, J.Niggenaber, M.Keul, F.Parmaksiz, M.Baumann, S.Menninger, E.Zent, I.Landel, J.Weisner, K.Jeyakumar, L.Heyden, N.Russ, F.Muller, C.Lorenz, J.Bragelmann, I.Spille, T.Grabe, M.P.Muller, J.M.Heuckmann, B.M.Klebl, P.Nussbaumer, M.L.Sos, D.Rauh. Insight Into Targeting EXON20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem. V. 65 6643 2022.
ISSN: ISSN 0022-2623
PubMed: 35486541
DOI: 10.1021/ACS.JMEDCHEM.1C02080