Fluorine in PDB 3bbt: Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib

All present enzymatic activity of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib:
2.7.10.1;

The structure of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib, PDB code: 3bbt was solved by C.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.64 / 2.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	102.682, 102.682, 185.124, 90.00, 90.00, 120.00
R / Rfree (%)	25.1 / 28.9

The structure of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib (pdb code 3bbt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib, PDB code: 3bbt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F91 b:0.7 occ:1.00 F34 B:FMM91 0.0 0.7 1.0 C33 B:FMM91 1.3 0.7 1.0 C32 B:FMM91 2.4 0.7 1.0 C35 B:FMM91 2.4 0.8 1.0 O B:PHE837 2.5 23.9 1.0 N B:PHE837 3.1 23.0 1.0 C B:ASP836 3.4 22.6 1.0 C B:PHE837 3.4 23.9 1.0 CA B:ASP836 3.5 22.3 1.0 CE B:MET747 3.6 32.4 1.0 C31 B:FMM91 3.6 0.7 1.0 C29 B:FMM91 3.6 0.9 1.0 SD B:MET747 3.7 31.7 1.0 CA B:PHE837 3.7 23.4 1.0 CD1 B:PHE837 3.8 22.5 1.0 N B:ASP836 3.9 21.7 1.0 CG B:PHE837 3.9 22.9 1.0 CE1 B:PHE837 4.0 22.5 1.0 CG B:MET747 4.1 30.9 1.0 O B:ASP836 4.1 22.7 1.0 C30 B:FMM91 4.1 0.7 1.0 CD1 B:LEU839 4.2 26.3 1.0 CD2 B:PHE837 4.3 22.5 1.0 CB B:PHE837 4.4 23.3 1.0 CZ B:PHE837 4.4 22.7 1.0 CE2 B:PHE837 4.6 22.5 1.0 N B:GLY838 4.6 24.5 1.0 N B:LEU839 4.7 26.1 1.0 C B:GLY838 4.7 25.7 1.0 CB B:LEU839 4.9 26.5 1.0 C28 B:FMM91 4.9 0.9 1.0 CA B:LEU839 4.9 26.6 1.0 CB B:ASP836 4.9 22.3 1.0 O B:GLY838 5.0 25.9 1.0 C B:THR835 5.0 21.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the ERBB4 Kinase in Complex with Lapatinib within 5.0Å range: probe atom residue distance (Å) B Occ D:F91 b:99.4 occ:1.00 F34 D:FMM91 0.0 99.4 1.0 C33 D:FMM91 1.3 99.4 1.0 C35 D:FMM91 2.4 99.5 1.0 C32 D:FMM91 2.4 99.4 1.0 O D:PHE837 2.7 23.6 1.0 N D:PHE837 2.8 22.8 1.0 CE D:MET747 3.2 32.8 1.0 C D:ASP836 3.2 22.6 1.0 CA D:ASP836 3.3 22.3 1.0 C D:PHE837 3.4 23.7 1.0 CD1 D:PHE837 3.5 22.4 1.0 N D:ASP836 3.5 21.9 1.0 CA D:PHE837 3.5 23.2 1.0 CG D:PHE837 3.6 22.8 1.0 C29 D:FMM91 3.6 99.5 1.0 C31 D:FMM91 3.6 99.3 1.0 CE1 D:PHE837 3.8 22.1 1.0 CD2 D:PHE837 3.9 22.8 1.0 CZ D:PHE837 4.1 22.5 1.0 C30 D:FMM91 4.1 99.4 1.0 CB D:PHE837 4.1 23.1 1.0 CD1 D:LEU839 4.1 26.3 1.0 O D:ASP836 4.1 22.8 1.0 CE2 D:PHE837 4.2 22.7 1.0 SD D:MET747 4.3 32.9 1.0 C D:THR835 4.6 21.4 1.0 N D:GLY838 4.7 24.1 1.0 CB D:ASP836 4.8 22.3 1.0 C28 D:FMM91 4.9 99.7 1.0 OD1 D:ASP836 4.9 23.0 1.0 N D:LEU839 5.0 26.0 1.0

C.Qiu, M.K.Tarrant, S.H.Choi, A.Sathyamurthy, R.Bose, S.Banjade, A.Pal, W.G.Bornmann, M.A.Lemmon, P.A.Cole, D.J.Leahy. Mechanism of Activation and Inhibition of the HER4/ERBB4 Kinase. Structure V. 16 460 2008.
ISSN: ISSN 0969-2126
PubMed: 18334220
DOI: 10.1016/J.STR.2007.12.016