Fluorine in PDB 5u6c: Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor

All present enzymatic activity of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor:
2.7.10.1;

The structure of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor, PDB code: 5u6c was solved by K.S.Gajiwala, R.A.Ferre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.34 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.692, 92.330, 69.269, 90.00, 100.80, 90.00
R / Rfree (%)	21.1 / 25.7

The structure of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor (pdb code 5u6c). 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 Mer Kinase Domain in Complex with A Macrocyclic Inhibitor, PDB code: 5u6c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor


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 Mer Kinase Domain in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:26.5 occ:1.00 F24 A:7YS9001 0.0 26.5 1.0 C21 A:7YS9001 1.4 30.5 1.0 C22 A:7YS9001 2.3 30.3 1.0 C20 A:7YS9001 2.4 32.6 1.0 CL25 A:7YS9001 2.9 39.2 1.0 CB A:ALA740 3.4 25.1 1.0 O A:ASN728 3.4 29.4 1.0 CA A:ASN728 3.5 21.5 1.0 C23 A:7YS9001 3.6 28.4 1.0 C A:ASN728 3.6 27.1 1.0 CG A:MET730 3.6 27.0 1.0 C16 A:7YS9001 3.7 28.3 1.0 SD A:MET730 3.8 30.9 1.0 CB A:ASP741 3.9 31.8 1.0 N A:ASP741 3.9 29.0 1.0 OD1 A:ASN728 4.0 33.4 1.0 C A:ALA740 4.0 31.0 1.0 C15 A:7YS9001 4.1 29.2 1.0 CB A:ASN728 4.2 23.4 1.0 O A:ARG727 4.2 24.0 1.0 O A:HOH9132 4.2 43.1 1.0 CA A:ALA740 4.3 24.9 1.0 CA A:ASP741 4.4 29.9 1.0 CG A:ASN728 4.5 39.8 1.0 N A:CYS729 4.5 24.4 1.0 O A:ALA740 4.6 30.4 1.0 N A:ASN728 4.7 20.6 1.0 C A:ARG727 4.9 24.6 1.0 N A:ALA740 5.0 24.4 1.0 C17 A:7YS9001 5.0 26.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor


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 Mer Kinase Domain in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F9001 b:30.0 occ:1.00 F24 B:7YS9001 0.0 30.0 1.0 C21 B:7YS9001 1.3 32.6 1.0 C22 B:7YS9001 2.3 31.6 1.0 C20 B:7YS9001 2.4 34.6 1.0 CL25 B:7YS9001 2.9 41.9 1.0 O B:ASN728 3.3 29.8 1.0 CB B:ALA740 3.3 27.5 1.0 CA B:ASN728 3.5 24.3 1.0 CG B:MET730 3.5 26.1 1.0 C B:ASN728 3.5 27.5 1.0 C23 B:7YS9001 3.6 31.7 1.0 CB B:ASP741 3.6 39.5 1.0 C16 B:7YS9001 3.7 30.6 1.0 SD B:MET730 3.7 30.0 1.0 N B:ASP741 3.9 35.1 1.0 C B:ALA740 4.0 35.2 1.0 OD1 B:ASN728 4.0 40.7 1.0 CB B:ASN728 4.1 28.4 1.0 C15 B:7YS9001 4.1 31.3 1.0 O B:ARG727 4.2 25.0 1.0 CA B:ALA740 4.2 27.2 1.0 CG B:ASP741 4.3 53.9 1.0 OD1 B:ASP741 4.4 52.9 1.0 CA B:ASP741 4.4 37.4 1.0 O B:ALA740 4.4 34.2 1.0 CG B:ASN728 4.5 45.8 1.0 N B:CYS729 4.5 21.8 1.0 N B:ASN728 4.6 23.9 1.0 C B:ARG727 4.9 25.9 1.0 N B:ALA740 4.9 26.6 1.0 CB B:MET730 4.9 22.7 1.0 C17 B:7YS9001 5.0 29.8 1.0

K.S.Gajiwala, N.Grodsky, B.Bolanos, J.Feng, R.Ferre, S.Timofeevski, M.Xu, B.W.Murray, T.W.Johnson, A.Stewart. The Axl Kinase Domain in Complex with A Macrocyclic Inhibitor Offers First Structural Insights Into An Active Tam Receptor Kinase. J. Biol. Chem. V. 292 15705 2017.
ISSN: ESSN 1083-351X
PubMed: 28724631
DOI: 10.1074/JBC.M116.771485