Fluorine in PDB 7avx: Mertk Kinase Domain in Complex with Nps-1034

All present enzymatic activity of Mertk Kinase Domain in Complex with Nps-1034:
2.7.10.1;

The structure of Mertk Kinase Domain in Complex with Nps-1034, PDB code: 7avx 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)	54.53 / 2.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.641, 92.694, 70.118, 90, 105.91, 90
R / Rfree (%)	21.4 / 25.9

The binding sites of Fluorine atom in the Mertk Kinase Domain in Complex with Nps-1034 (pdb code 7avx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Mertk Kinase Domain in Complex with Nps-1034, PDB code: 7avx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


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 in Complex with Nps-1034 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:48.9 occ:1.00 F1 A:S4K901 0.0 48.9 1.0 C16 A:S4K901 1.4 37.0 1.0 C17 A:S4K901 2.3 32.5 1.0 C15 A:S4K901 2.3 31.0 1.0 O2 A:S4K901 2.7 27.0 1.0 CG1 A:VAL601 3.2 33.6 1.0 C18 A:S4K901 3.6 27.8 1.0 C12 A:S4K901 3.6 32.4 1.0 C14 A:S4K901 3.6 27.9 1.0 CB A:LYS619 3.7 40.5 1.0 CD1 A:LEU671 3.8 36.3 1.0 CG2 A:VAL601 3.8 35.1 1.0 C19 A:S4K901 3.9 26.9 1.0 CB A:ALA617 4.0 30.2 1.0 C13 A:S4K901 4.1 29.4 1.0 CB A:VAL601 4.2 35.1 1.0 CG A:LYS619 4.3 52.6 1.0 N A:LYS619 4.4 37.7 1.0 CA A:LYS619 4.5 38.2 1.0 C A:VAL618 4.6 41.1 1.0 C A:ALA617 4.6 36.8 1.0 C22 A:S4K901 4.6 32.2 1.0 N2 A:S4K901 4.7 32.8 1.0 O A:VAL618 4.7 40.9 1.0 O A:ALA617 4.8 35.6 1.0 N A:VAL618 4.8 34.5 1.0 CA A:ALA617 4.9 30.7 1.0

Fluorine binding site 2 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


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 in Complex with Nps-1034 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:45.8 occ:1.00 F A:S4K901 0.0 45.8 1.0 C8 A:S4K901 1.4 46.1 1.0 C7 A:S4K901 2.3 46.6 1.0 C9 A:S4K901 2.3 45.2 1.0 O A:PHE634 3.1 45.7 1.0 CD1 A:PHE634 3.3 42.9 1.0 CE1 A:PHE634 3.3 42.2 1.0 CB A:GLU637 3.5 44.0 1.0 N A:ALA638 3.5 43.5 1.0 C6 A:S4K901 3.6 44.0 1.0 C10 A:S4K901 3.6 43.9 1.0 OE1 A:GLU637 3.8 66.8 1.0 CB A:ALA638 3.9 43.6 1.0 CA A:ALA638 4.0 42.5 1.0 C A:PHE634 4.0 47.7 1.0 C A:GLU637 4.1 46.5 1.0 CG A:PHE634 4.1 43.2 1.0 C5 A:S4K901 4.1 42.7 1.0 CZ A:PHE634 4.1 43.0 1.0 CA A:PHE634 4.4 43.7 1.0 CA A:GLU637 4.4 43.0 1.0 CG1 A:VAL669 4.6 40.8 1.0 CG A:GLU637 4.6 56.4 1.0 CD A:GLU637 4.6 77.4 1.0 CD2 A:PHE634 4.8 44.8 1.0 CE2 A:PHE634 4.8 46.9 1.0 CB A:PHE634 4.8 44.6 1.0 O A:GLU637 4.8 45.2 1.0 CG1 A:VAL655 4.9 43.9 1.0 N A:GLU637 5.0 44.4 1.0

Fluorine binding site 3 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


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 in Complex with Nps-1034 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:44.8 occ:1.00 F1 B:S4K901 0.0 44.8 1.0 C16 B:S4K901 1.3 38.5 1.0 C17 B:S4K901 2.3 35.6 1.0 C15 B:S4K901 2.3 32.5 1.0 O2 B:S4K901 2.7 32.4 1.0 CG1 B:VAL601 3.0 40.9 1.0 CG2 B:VAL601 3.3 41.1 1.0 CB B:LYS619 3.4 42.5 1.0 C12 B:S4K901 3.6 35.6 1.0 C14 B:S4K901 3.6 29.1 1.0 C18 B:S4K901 3.7 33.5 1.0 CB B:VAL601 3.7 42.2 1.0 CG B:LYS619 3.9 47.0 1.0 C19 B:S4K901 4.0 32.0 1.0 C13 B:S4K901 4.1 33.5 1.0 CD1 B:LEU671 4.1 37.4 1.0 CA B:LYS619 4.2 42.8 1.0 N B:LYS619 4.3 42.6 1.0 CB B:ALA617 4.4 27.5 1.0 C B:VAL618 4.5 43.8 1.0 O B:VAL618 4.6 44.9 1.0 CA B:VAL601 4.7 41.8 1.0 CD B:LYS619 4.7 48.8 1.0 C22 B:S4K901 4.8 34.7 1.0 N2 B:S4K901 4.8 40.8 1.0 C B:ALA617 4.8 35.4 1.0 CE1 B:PHE742 4.8 77.1 1.0 O1 B:S4K901 4.9 49.9 1.0 N B:VAL618 5.0 34.7 1.0

Fluorine binding site 4 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mertk Kinase Domain in Complex with Nps-1034 within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:67.7 occ:1.00 F B:S4K901 0.0 67.7 1.0 C8 B:S4K901 1.4 63.4 1.0 C9 B:S4K901 2.3 58.5 1.0 C7 B:S4K901 2.3 61.9 1.0 CD1 B:LEU714 2.9 41.0 1.0 C10 B:S4K901 3.6 58.8 1.0 C6 B:S4K901 3.6 61.5 1.0 CE2 B:PHE719 3.7 63.0 1.0 CD2 B:LEU714 3.9 43.1 1.0 CD2 B:PHE719 3.9 61.8 1.0 CG B:LEU714 4.0 42.5 1.0 C5 B:S4K901 4.1 59.1 1.0 CD2 B:HIS721 4.2 47.7 1.0 OD1 B:ASP741 4.6 65.8 1.0 CG B:HIS721 4.6 46.5 1.0 NE2 B:HIS721 4.6 46.5 1.0 CZ B:PHE719 4.6 63.3 1.0 CG2 B:VAL739 4.7 39.4 1.0 CB B:LEU714 4.9 38.1 1.0 CA B:HIS721 5.0 44.2 1.0 CB B:HIS721 5.0 43.9 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