Fluorine in PDB 4uxl: Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922

All present enzymatic activity of Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922:
2.7.10.1;

The structure of Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922, PDB code: 4uxl was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.66 / 2.40
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	105.844, 105.844, 49.843, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 28.1

The binding sites of Fluorine atom in the Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922 (pdb code 4uxl). 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 Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922, PDB code: 4uxl:

Fluorine binding site 1 out of 1 in the Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human ROS1 Kinase Domain in Complex with Pf-06463922 within 5.0Å range: probe atom residue distance (Å) B Occ A:F3230 b:34.9 occ:1.00 F16 A:5P83230 0.0 34.9 1.0 C14 A:5P83230 1.3 35.3 1.0 C15 A:5P83230 2.4 38.6 1.0 C13 A:5P83230 2.4 35.1 1.0 O A:GLY2101 3.0 48.4 1.0 C A:GLY2101 3.1 46.5 1.0 O A:ASN2084 3.3 29.9 1.0 CA A:GLY2101 3.5 44.1 1.0 N A:ASP2102 3.6 48.1 1.0 CB A:ASP2102 3.6 49.7 1.0 C12 A:5P83230 3.7 37.4 1.0 C10 A:5P83230 3.7 38.4 1.0 C A:ASN2084 3.7 29.7 1.0 CG A:LEU2086 3.8 34.7 1.0 CD1 A:LEU2086 4.0 32.2 1.0 CA A:ASP2102 4.1 49.1 1.0 CA A:ASN2084 4.2 30.3 1.0 N A:GLY2101 4.2 39.6 1.0 C11 A:5P83230 4.2 38.6 1.0 CD2 A:LEU2086 4.3 33.0 1.0 N A:CYS2085 4.5 28.7 1.0 O A:HOH4081 4.5 37.9 1.0 O A:ARG2083 4.5 32.8 1.0 O A:CYS2085 4.6 28.8 1.0 C A:CYS2085 4.7 28.9 1.0 CA A:CYS2085 4.8 29.3 1.0 CG A:ASP2102 4.9 53.4 1.0 C8 A:5P83230 5.0 38.9 1.0 O A:HOH4027 5.0 69.9 1.0

H.Zou, Q.Li, L.D.Engstrom, M.West, V.Appleman, K.A.Wong, M.Mctigue, Y.L.Deng, W.Liu, A.Brooun, S.Timofeevski, S.R.P.Mcdonell, P.Jiang, M.D.Falk, P.B.Lappin, T.Affolter, T.Nichols, W.Hu, J.Lam, T.W.Johnson, T.Smeal, A.Charest, V.R.Fantin. Pf-06463922 Is A Potent and Selective Next-Generation ROS1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant ROS1 Mutations Proc.Natl.Acad.Sci.Usa 2015.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.1420785112