Fluorine in PDB 7z5x: ROS1 with Astrazeneca Ligand 2

All present enzymatic activity of ROS1 with Astrazeneca Ligand 2:
2.7.10.1;

The structure of ROS1 with Astrazeneca Ligand 2, PDB code: 7z5x was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.76 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	80.061, 41.21, 85.57, 90, 92.09, 90
R / Rfree (%)	22.7 / 26.6

The binding sites of Fluorine atom in the ROS1 with Astrazeneca Ligand 2 (pdb code 7z5x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the ROS1 with Astrazeneca Ligand 2, PDB code: 7z5x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the ROS1 with Astrazeneca Ligand 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ROS1 with Astrazeneca Ligand 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2301 b:30.0 occ:1.00 F17 A:AWJ2301 0.0 30.0 1.0 C15 A:AWJ2301 1.4 29.4 1.0 C16 A:AWJ2301 2.3 29.1 1.0 C14 A:AWJ2301 2.3 29.2 1.0 N A:ASP2102 3.1 49.4 1.0 CA A:GLY2101 3.5 41.9 1.0 C A:GLY2101 3.6 46.4 1.0 O A:ASN2084 3.6 22.8 1.0 C13 A:AWJ2301 3.6 29.3 1.0 C10 A:AWJ2301 3.6 28.8 1.0 CB A:ASP2102 3.7 55.4 1.0 CD1 A:LEU2086 3.8 25.0 1.0 C A:ASN2084 3.8 22.1 1.0 CG A:LEU2086 3.8 24.2 1.0 CA A:ASP2102 3.9 52.3 1.0 CA A:ASN2084 4.0 21.1 1.0 C12 A:AWJ2301 4.1 29.8 1.0 CD2 A:LEU2086 4.2 24.7 1.0 N A:GLY2101 4.3 37.7 1.0 O A:ARG2083 4.5 19.1 1.0 N A:CYS2085 4.5 22.0 1.0 O A:HOH2496 4.6 48.4 1.0 O A:GLY2101 4.6 46.5 1.0 OD1 A:ASN2084 4.8 27.1 1.0 CB A:ASN2084 4.8 22.2 1.0 C9 A:AWJ2301 4.8 27.9 1.0 O7 A:AWJ2301 4.9 27.2 1.0 O A:CYS2085 4.9 20.9 1.0 C A:CYS2085 5.0 21.8 1.0 CG A:ASP2102 5.0 62.9 1.0

Fluorine binding site 2 out of 2 in the ROS1 with Astrazeneca Ligand 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ROS1 with Astrazeneca Ligand 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2301 b:32.3 occ:1.00 F17 B:AWJ2301 0.0 32.3 1.0 C15 B:AWJ2301 1.4 32.0 1.0 C14 B:AWJ2301 2.3 31.9 1.0 C16 B:AWJ2301 2.3 31.4 1.0 N B:ASP2102 3.1 41.3 1.0 CA B:GLY2101 3.4 34.8 1.0 C B:GLY2101 3.5 38.8 1.0 C13 B:AWJ2301 3.6 31.5 1.0 C10 B:AWJ2301 3.6 30.6 1.0 O B:ASN2084 3.7 25.5 1.0 CD1 B:LEU2086 3.7 26.9 1.0 CG B:LEU2086 3.7 26.4 1.0 CB B:ASP2102 3.8 46.4 1.0 C B:ASN2084 3.9 24.8 1.0 CA B:ASP2102 4.0 43.9 1.0 C12 B:AWJ2301 4.1 31.2 1.0 CD2 B:LEU2086 4.1 26.9 1.0 CA B:ASN2084 4.2 23.9 1.0 N B:GLY2101 4.2 30.8 1.0 O B:GLY2101 4.5 39.3 1.0 N B:CYS2085 4.6 24.4 1.0 O B:ARG2083 4.6 21.9 1.0 O B:HOH2408 4.7 43.6 1.0 O B:HOH2467 4.8 27.9 1.0 C9 B:AWJ2301 4.8 29.6 1.0 O B:CYS2085 4.9 24.8 1.0 C B:CYS2085 4.9 24.5 1.0 O7 B:AWJ2301 5.0 29.4 1.0 CB B:ASN2084 5.0 25.3 1.0 OD1 B:ASN2084 5.0 29.2 1.0

D.Petrovic, J.S.Scott, M.S.Bodnarchuk, O.Lorthioir, S.Boyd, G.M.Hughes, J.Lane, A.Wu, D.Hargreaves, J.Robinson, J.Sadowski. Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors. J.Chem.Inf.Model. V. 62 3832 2022.
ISSN: ESSN 1549-960X
PubMed: 35920716
DOI: 10.1021/ACS.JCIM.2C00644