Fluorine in PDB 7ju5: Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib

All present enzymatic activity of Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib:
2.7.10.1;

The structure of Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib, PDB code: 7ju5 was solved by S.S.Terzyan, T.Shen, J.Wu, B.H.M.Mooers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.57 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.449, 80.329, 79.840, 90.00, 100.25, 90.00
R / Rfree (%)	18.8 / 24.8

The binding sites of Fluorine atom in the Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib (pdb code 7ju5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib, PDB code: 7ju5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:28.2 occ:1.00 FBL A:Q4J1101 0.0 28.2 1.0 CBJ A:Q4J1101 1.4 30.2 1.0 CBK A:Q4J1101 2.4 30.7 1.0 CBI A:Q4J1101 2.4 32.7 1.0 O A:MET759 3.1 23.7 0.5 N A:MET759 3.2 22.8 0.5 N A:MET759 3.2 22.8 0.5 O A:MET759 3.2 23.8 0.5 C A:MET759 3.3 22.6 0.5 C A:MET759 3.3 22.6 0.5 CD1 A:LEU772 3.4 30.7 1.0 NBH A:Q4J1101 3.5 34.5 1.0 NBG A:Q4J1101 3.5 34.8 1.0 CA A:MET759 3.6 23.4 0.5 CA A:MET759 3.6 23.4 0.5 C A:LYS758 3.6 24.3 1.0 CB A:LYS758 3.7 24.6 1.0 CD2 A:LEU772 3.8 28.9 1.0 CD2 A:LEU760 3.9 24.7 1.0 N A:LEU760 3.9 23.2 1.0 CA A:LYS758 4.1 23.4 1.0 CG A:LEU772 4.2 25.2 1.0 CE A:LYS758 4.3 44.2 1.0 O A:LYS758 4.3 23.8 1.0 O A:LYS737 4.4 21.2 1.0 CG A:LEU760 4.4 27.3 1.0 CA A:LEU760 4.5 25.1 1.0 O A:HOH1246 4.6 24.6 1.0 CG A:LYS758 4.7 29.3 1.0 CA A:GLY736 4.7 26.1 1.0 CBD A:Q4J1101 4.8 32.1 1.0 N A:LYS737 4.8 23.6 1.0 CB A:LEU772 4.9 23.0 1.0 CD A:LYS758 5.0 38.0 1.0

Fluorine binding site 2 out of 2 in the Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Ret Protein Tyrosine Kinase in Complex with Pralsetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:32.8 occ:1.00 FBL B:Q4J1101 0.0 32.8 1.0 CBJ B:Q4J1101 1.3 37.7 1.0 CBI B:Q4J1101 2.3 34.6 1.0 CBK B:Q4J1101 2.3 34.9 1.0 O B:MET759 3.2 22.6 1.0 NBH B:Q4J1101 3.3 39.1 1.0 NBG B:Q4J1101 3.4 38.3 1.0 C B:MET759 3.5 27.2 1.0 CD1 B:LEU772 3.5 26.6 1.0 N B:MET759 3.5 24.8 1.0 CA B:MET759 3.9 28.1 1.0 CD2 B:LEU760 3.9 36.2 1.0 CB B:LYS758 4.0 31.4 1.0 C B:LYS758 4.1 24.1 1.0 CE B:LYS758 4.1 47.0 1.0 N B:LEU760 4.2 31.5 1.0 CD2 B:LEU772 4.2 27.4 1.0 O B:LYS737 4.3 22.3 1.0 CG B:LEU772 4.4 26.2 1.0 CA B:LYS758 4.4 26.7 1.0 O B:HOH1222 4.5 33.1 1.0 CA B:GLY736 4.5 29.4 1.0 N B:LYS737 4.5 23.1 1.0 CG B:LEU760 4.6 35.4 1.0 CA B:LEU760 4.6 31.3 1.0 CBD B:Q4J1101 4.6 34.8 1.0 O B:LYS758 4.8 25.7 1.0 CB B:LEU772 4.8 25.1 1.0 CG B:LYS758 4.9 37.7 1.0

V.Subbiah, T.Shen, S.S.Terzyan, X.Liu, X.Hu, K.P.Patel, M.Hu, M.Cabanillas, A.Behrang, F.Meric-Bernstam, P.T.T.Vo, B.H.M.Mooers, J.Wu. Structural Basis of Acquired Resistance to Selpercatinib and Pralsetinib Mediated By Non-Gatekeeper Ret Mutations. Ann Oncol 2020.
ISSN: ISSN 1569-8041
PubMed: 33161056
DOI: 10.1016/J.ANNONC.2020.10.599