Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the HER2 in Complex with A Covalent Inhibitor (pdb code 7pcd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the HER2 in Complex with A Covalent Inhibitor, PDB code: 7pcd:

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HER2 in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:71.9 occ:1.00 F1 A:70I1101 0.0 71.9 1.0 C2 A:70I1101 1.4 69.9 1.0 C3 A:70I1101 2.4 67.1 1.0 C5 A:70I1101 2.5 67.8 1.0 N4 A:70I1101 2.9 57.5 1.0 O A:HOH1258 3.1 46.8 1.0 C6 A:70I1101 4.4 46.2 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