Fluorine in PDB 7aw3: Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library

All present enzymatic activity of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library:
2.7.10.1;

The structure of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library, PDB code: 7aw3 was solved by M.Schimpl, J.W.M.Nissink, C.Blackett, K.Goldberg, E.J.Hennessy, E.Hardaker, W.Mccoull, L.Mcmurray, O.Collingwood, R.Overman, A.Pflug, M.Preston, P.Rawlins, E.Rivers, P.Smith, E.Underwood, C.Truman, J.Warwicker, J.Winter, S.Woodcock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.09 / 1.99
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.6, 91.9, 71.66, 90, 90, 90
R / Rfree (%)	21.6 / 24.5

The structure of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library (pdb code 7aw3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library, PDB code: 7aw3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:53.9 occ:1.00 F2 A:S4Z901 0.0 53.9 1.0 C19 A:S4Z901 1.3 49.2 1.0 F1 A:S4Z901 2.1 44.6 1.0 F A:S4Z901 2.1 44.8 1.0 C3 A:S4Z901 2.3 51.5 1.0 N1 A:S4Z901 3.1 49.7 1.0 CA A:GLY594 3.2 53.1 1.0 C2 A:S4Z901 3.3 54.1 1.0 N A:GLY594 3.5 51.6 1.0 O A:S4Z901 3.6 56.8 1.0 CB A:VAL601 3.7 42.2 1.0 CG2 A:VAL601 3.8 41.7 1.0 C1 A:S4Z901 3.9 59.2 1.0 C A:LEU593 4.0 51.9 1.0 C A:GLY594 4.0 60.4 1.0 O A:LEU593 4.1 52.0 1.0 C4 A:S4Z901 4.2 49.1 1.0 O A:GLY594 4.4 59.9 1.0 CG1 A:VAL601 4.5 40.6 1.0 CB A:LEU593 4.6 43.3 1.0 S A:S4Z901 4.7 49.2 1.0 N A:GLU595 4.8 59.1 1.0 CA A:VAL601 4.9 38.5 1.0 CA A:LEU593 4.9 43.6 1.0

Fluorine binding site 2 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:44.8 occ:1.00 F A:S4Z901 0.0 44.8 1.0 C19 A:S4Z901 1.3 49.2 1.0 F2 A:S4Z901 2.1 53.9 1.0 F1 A:S4Z901 2.1 44.6 1.0 C3 A:S4Z901 2.4 51.5 1.0 O A:S4Z901 2.8 56.8 1.0 C2 A:S4Z901 2.9 54.1 1.0 C1 A:S4Z901 2.9 59.2 1.0 CL A:S4Z901 3.4 57.2 1.0 O A:LEU593 3.5 52.0 1.0 N1 A:S4Z901 3.6 49.7 1.0 C A:LEU593 3.8 51.9 1.0 N A:S4Z901 3.8 64.8 1.0 CB A:LEU593 4.0 43.3 1.0 N A:GLY594 4.1 51.6 1.0 CA A:GLY594 4.2 53.1 1.0 CA A:LEU593 4.5 43.6 1.0 S A:S4Z901 4.6 49.2 1.0 C4 A:S4Z901 4.6 49.1 1.0 C17 A:S4Z901 4.6 48.1 1.0 C A:S4Z901 4.6 65.7 1.0 C16 A:S4Z901 4.7 43.9 1.0

Fluorine binding site 3 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:44.6 occ:1.00 F1 A:S4Z901 0.0 44.6 1.0 C19 A:S4Z901 1.3 49.2 1.0 F2 A:S4Z901 2.1 53.9 1.0 F A:S4Z901 2.1 44.8 1.0 C3 A:S4Z901 2.4 51.5 1.0 N1 A:S4Z901 2.8 49.7 1.0 CG1 A:VAL601 3.2 40.6 1.0 CB A:VAL601 3.3 42.2 1.0 C16 A:S4Z901 3.3 43.9 1.0 CL A:S4Z901 3.4 57.2 1.0 C2 A:S4Z901 3.6 54.1 1.0 CG2 A:VAL601 3.7 41.7 1.0 C17 A:S4Z901 3.8 48.1 1.0 CB A:LEU593 3.8 43.3 1.0 N3 A:S4Z901 4.0 40.9 1.0 C4 A:S4Z901 4.1 49.1 1.0 CD1 A:LEU593 4.4 46.6 1.0 C1 A:S4Z901 4.4 59.2 1.0 N A:GLY594 4.4 51.6 1.0 C15 A:S4Z901 4.4 42.2 1.0 C A:LEU593 4.5 51.9 1.0 C10 A:S4Z901 4.5 40.8 1.0 O A:S4Z901 4.6 56.8 1.0 CA A:VAL601 4.7 38.5 1.0 CA A:GLY594 4.7 53.1 1.0 O A:LEU593 4.8 52.0 1.0 CG A:LEU593 4.8 47.3 1.0 S A:S4Z901 4.8 49.2 1.0 CA A:LEU593 4.8 43.6 1.0

J.W.M.Nissink, C.Blackett, M.Clarke, J.Disch, K.Goldberg, J.Guilinger, E.J.Hennessy, R.Jetson, D.Ginkunja, E.Hardaker, A.Keefe, W.Mccoull, L.Mcmurray, O.Collingwood, R.Overman, A.Pflug, M.Preston, P.Rawlins, E.Rivers, M.Schimpl, P.Smith, E.Underwood, C.Truman, J.Warwicker, J.Winter, S.Woodcock, Y.Zhang. Generating Selective Leads For Mer Kinase Inhibitors - Example of A Comprehensive Lead-Generation Strategy J.Med.Chem. 2021.
ISSN: ISSN 0022-2623