Chlorine in PDB 7pcd: HER2 in Complex with A Covalent Inhibitor

All present enzymatic activity of HER2 in Complex with A Covalent Inhibitor:
2.7.10.1;

The structure of HER2 in Complex with A Covalent Inhibitor, PDB code: 7pcd was solved by G.Bader, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.19 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.009, 94.471, 80.325, 90, 90, 90
R / Rfree (%)	20.7 / 24.1

The structure of HER2 in Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the HER2 in Complex with A Covalent Inhibitor (pdb code 7pcd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HER2 in Complex with A Covalent Inhibitor, PDB code: 7pcd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HER2 in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HER2 in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:31.1 occ:1.00 CL31 A:70I1101 0.0 31.1 1.0 C30 A:70I1101 1.7 30.2 1.0 C29 A:70I1101 2.7 31.2 1.0 C32 A:70I1101 2.7 30.1 1.0 O33 A:70I1101 3.0 33.1 1.0 O A:LEU796 3.2 30.1 1.0 CB A:LYS753 3.5 31.7 1.0 CG2 A:THR798 3.6 27.5 1.0 C34 A:70I1101 3.6 30.1 1.0 C A:LEU796 3.8 29.3 1.0 C42 A:70I1101 3.8 31.6 1.0 N A:LYS753 3.8 30.1 1.0 C28 A:70I1101 4.0 30.5 1.0 CB A:LEU796 4.0 32.4 1.0 C43 A:70I1101 4.0 30.0 1.0 O A:ALA751 4.1 29.4 1.0 CB A:THR798 4.2 29.9 1.0 CA A:LYS753 4.3 30.2 1.0 N A:VAL797 4.3 30.8 1.0 N A:THR798 4.4 31.0 1.0 C45 A:70I1101 4.5 29.6 1.0 CA A:LEU796 4.5 30.6 1.0 C A:VAL797 4.6 30.4 1.0 C A:ALA751 4.6 29.3 1.0 CA A:VAL797 4.6 29.9 1.0 C A:ILE752 4.6 31.7 1.0 CG A:LYS753 4.7 32.3 1.0 CD A:LYS753 4.8 31.4 1.0 CA A:ILE752 4.8 31.1 1.0 C35 A:70I1101 4.8 38.1 1.0 O A:HOH1254 4.8 31.8 1.0 N A:ILE752 4.9 29.2 1.0 CA A:THR798 5.0 29.6 1.0 CB A:ALA751 5.0 30.1 1.0

Chlorine binding site 2 out of 2 in the HER2 in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HER2 in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:33.0 occ:1.00 CL44 A:70I1101 0.0 33.0 1.0 C43 A:70I1101 1.7 30.0 1.0 C32 A:70I1101 2.7 30.1 1.0 C45 A:70I1101 2.7 29.6 1.0 O33 A:70I1101 3.0 33.1 1.0 C34 A:70I1101 3.4 30.1 1.0 N A:ASP863 3.6 27.7 1.0 OG1 A:THR862 3.7 31.9 1.0 CA A:ASP863 3.7 30.3 1.0 O A:HOH1205 3.7 34.3 1.0 NZ A:LYS753 3.7 33.8 1.0 C35 A:70I1101 3.9 38.1 1.0 C30 A:70I1101 4.0 30.2 1.0 OD1 A:ASP863 4.0 43.0 1.0 C28 A:70I1101 4.0 30.5 1.0 C42 A:70I1101 4.1 31.6 1.0 CG A:ASP863 4.1 39.7 1.0 CD A:LYS753 4.2 31.4 1.0 O A:HOH1300 4.4 55.5 1.0 OD2 A:ASP863 4.4 41.6 1.0 CB A:ASP863 4.5 35.0 1.0 C29 A:70I1101 4.5 31.2 1.0 CE A:LYS753 4.6 32.1 1.0 N A:PHE864 4.7 32.3 1.0 C A:ASP863 4.7 30.5 1.0 C36 A:70I1101 4.9 36.1 1.0 CB A:THR862 4.9 32.4 1.0 C A:THR862 4.9 29.8 1.0 O A:HOH1254 4.9 31.8 1.0

B.Wilding, D.Scharn, D.Bose, A.Baum, V.Santoro, P.Chetta, R.Schnitzer, D.A.Botesteanu, C.Reiser, S.Kornigg, P.Knesl, A.Hormann, A.Koferle, M.Corcokovic, S.Lieb, G.Scholz, J.Bruchhaus, M.Spina, J.Balla, B.Peric-Simov, J.Zimmer, S.Mitzner, T.N.Fett, A.Beran, L.Lamarre, T.Gerstberger, D.Gerlach, M.Bauer, A.Bergner, A.Schlattl, G.Bader, M.Treu, H.Engelhardt, S.Zahn, J.E.Fuchs, J.Zuber, P.Ettmayer, M.Pearson, M.Petronczki, N.Kraut, D.B.Mcconnell, F.Solca, R.A.Neumuller. Discovery of Potent and Selective HER2 Inhibitors with Efficacy Against HER2 Exon 20 Insertion-Driven Tumors, Which Preserve Wild-Type Egfr Signaling. Nat Cancer V. 3 821 2022.
ISSN: ESSN 2662-1347
PubMed: 35883003
DOI: 10.1038/S43018-022-00412-Y