Fluorine in PDB 7aay: Crystal Structure of Mertk Kinase Domain in Complex with Merestinib

All present enzymatic activity of Crystal Structure of Mertk Kinase Domain in Complex with Merestinib:
2.7.10.1;

The structure of Crystal Structure of Mertk Kinase Domain in Complex with Merestinib, PDB code: 7aay was solved by M.Schimpl, A.Pflug, W.Mccoull, J.W.M.Nissink, R.C.Overman, P.B.Rawlins, C.Truman, E.Underwood, J.Warwicker, J.Winter-Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.56 / 1.87
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.119, 130.983, 54.192, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.4

The structure of Crystal Structure of Mertk Kinase Domain in Complex with Merestinib also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Mertk Kinase Domain in Complex with Merestinib (pdb code 7aay). 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 Mertk Kinase Domain in Complex with Merestinib, PDB code: 7aay:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mertk Kinase Domain in Complex with Merestinib


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 Mertk Kinase Domain in Complex with Merestinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:27.3 occ:1.00 F40 A:L1X901 0.0 27.3 1.0 C21 A:L1X901 1.4 25.3 1.0 C6 A:L1X901 2.3 25.7 1.0 C5 A:L1X901 2.3 25.8 1.0 CD1 A:LEU714 3.0 19.2 1.0 CG1 A:VAL739 3.1 23.1 1.0 CD2 A:HIS721 3.2 21.5 1.0 C2 A:L1X901 3.6 25.4 1.0 C1 A:L1X901 3.6 26.0 1.0 NE2 A:HIS721 3.7 21.9 1.0 CE2 A:PHE719 3.8 26.2 1.0 CB A:VAL739 4.0 22.1 1.0 C17 A:L1X901 4.1 26.5 1.0 C A:VAL739 4.1 23.4 1.0 N A:ALA740 4.1 23.3 1.0 O A:VAL739 4.2 23.0 1.0 CG A:HIS721 4.2 21.2 1.0 CA A:ALA740 4.4 23.9 1.0 CG A:LEU714 4.4 19.9 1.0 CD2 A:PHE719 4.5 26.1 1.0 O A:ALA740 4.6 22.1 1.0 CZ A:PHE719 4.6 26.7 1.0 C A:ALA740 4.6 23.5 1.0 CD2 A:LEU714 4.6 19.9 1.0 CA A:VAL739 4.7 22.5 1.0 CG1 A:VAL649 4.7 22.5 1.0 CE1 A:HIS721 4.8 21.7 1.0 CB A:HIS721 4.9 21.9 1.0 SD A:MET711 5.0 19.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mertk Kinase Domain in Complex with Merestinib


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 Mertk Kinase Domain in Complex with Merestinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:35.3 occ:1.00 F41 A:L1X901 0.0 35.3 1.0 C22 A:L1X901 1.3 31.4 1.0 C19 A:L1X901 2.3 31.5 1.0 C9 A:L1X901 2.3 31.7 1.0 O39 A:L1X901 2.7 30.7 1.0 CG2 A:VAL601 3.3 40.4 1.0 CG A:LYS619 3.5 41.5 1.0 C4 A:L1X901 3.6 32.7 1.0 C18 A:L1X901 3.6 29.2 1.0 C20 A:L1X901 3.7 28.6 1.0 CB A:LYS619 3.9 40.1 1.0 CD A:LYS619 4.0 42.7 1.0 CG1 A:VAL601 4.0 38.4 1.0 O A:HOH1068 4.0 45.7 1.0 C3 A:L1X901 4.1 30.4 1.0 CD1 A:LEU671 4.1 32.8 1.0 C7 A:L1X901 4.2 28.2 1.0 CB A:VAL601 4.2 41.2 1.0 CE A:LYS619 4.2 43.1 1.0 C11 A:L1X901 4.5 33.2 1.0 CA A:LYS619 4.6 40.0 1.0 O38 A:L1X901 4.8 31.4 1.0 O A:HOH1072 4.8 43.8 1.0 N36 A:L1X901 4.8 28.7 1.0 C14 A:L1X901 4.8 29.5 1.0

A.Pflug, M.Schimpl, J.W.M.Nissink, R.C.Overman, P.B.Rawlins, C.Truman, E.Underwood, J.Warwicker, J.Winter-Holt, W.Mccoull. A-Loop Interactions in Mer Tyrosine Kinase Give Rise to Inhibitors with Two-Step Mechanism and Long Residence Time of Binding. Biochem.J. V. 477 4443 2020.
ISSN: ESSN 1470-8728
PubMed: 33119085
DOI: 10.1042/BCJ20200735