Chlorine in PDB 7aw4: Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library

All present enzymatic activity of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library:
2.7.10.1;

The structure of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library, PDB code: 7aw4 was solved by A.Pflug, J.W.M.Nissink, C.Blackett, K.Goldberg, E.J.Hennessy, E.Hardaker, W.Mccoull, L.Mcmurray, O.Collingwood, R.Overman, M.Preston, P.Rawlins, E.Rivers, M.Schimpl, 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)	39.48 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.568, 90.49, 69.415, 90, 99.37, 90
R / Rfree (%)	21.4 / 24.6

The structure of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library (pdb code 7aw4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library, PDB code: 7aw4:
Jump to Chlorine binding site number: 1; 2; 3;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:24.7 occ:1.00 O A:HOH1098 3.0 17.9 1.0 O B:HOH1077 3.0 14.7 1.0 NH2 A:ARG687 3.0 51.0 1.0 NH2 B:ARG687 3.1 31.5 1.0 CA B:MET798 3.7 23.9 1.0 CG B:MET798 3.7 31.2 1.0 CA A:MET798 3.8 21.2 1.0 CG A:MET798 3.8 28.4 1.0 O B:GLY797 3.9 27.0 1.0 O A:GLY797 4.0 22.8 1.0 CZ A:ARG687 4.1 63.6 1.0 N B:MET798 4.1 24.0 1.0 CZ B:ARG687 4.2 50.2 1.0 C B:GLY797 4.2 27.2 1.0 N A:MET798 4.2 21.3 1.0 CB B:MET798 4.2 26.8 1.0 C A:GLY797 4.3 23.3 1.0 NH1 A:ARG687 4.3 44.8 1.0 CD2 A:LEU684 4.4 26.4 1.0 NH1 B:ARG687 4.4 35.1 1.0 CB A:MET798 4.4 24.1 1.0 CD2 B:LEU684 4.5 22.0 1.0 O A:HOH1011 4.5 22.6 1.0 O B:HOH1007 4.7 25.9 1.0 C B:MET798 4.8 25.0 1.0 N B:THR799 4.8 21.5 1.0 C A:MET798 4.9 23.4 1.0 N A:THR799 4.9 20.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:16.5 occ:1.00 O A:HOH1040 3.0 23.5 1.0 O A:HOH1029 3.0 27.8 1.0 N A:LYS820 3.3 19.2 1.0 CD A:PRO802 3.6 28.3 1.0 CA A:LEU819 3.8 19.7 1.0 CD1 B:LEU688 3.8 31.1 1.0 CA A:TYR801 3.9 22.1 1.0 CD2 A:LEU819 3.9 20.4 1.0 CD A:LYS820 4.0 38.7 1.0 CB A:LYS820 4.0 21.7 1.0 CG A:LYS820 4.0 30.8 1.0 C A:LEU819 4.0 23.8 1.0 CZ2 A:TRP791 4.2 22.0 1.0 N A:TYR801 4.2 22.7 1.0 CA A:LYS820 4.2 19.8 1.0 N A:PRO802 4.5 26.5 1.0 CB A:LEU819 4.5 19.2 1.0 CG A:PRO802 4.5 33.5 1.0 CE A:LYS820 4.5 53.7 1.0 C A:TYR801 4.6 27.9 1.0 CD1 A:TYR801 4.6 24.0 1.0 CE2 A:TRP791 4.7 23.0 1.0 CG A:LEU819 4.8 21.8 1.0 O A:ARG818 4.8 24.8 1.0 CB A:TYR801 4.8 22.1 1.0 NE1 A:TRP791 4.8 21.9 1.0 N A:LEU819 4.8 20.8 1.0 NZ A:LYS820 4.9 61.7 1.0 O A:LYS820 4.9 28.1 1.0 CH2 A:TRP791 4.9 22.3 1.0 CG A:TYR801 5.0 22.7 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl902 b:18.3 occ:1.00 O B:HOH1017 3.2 18.0 1.0 N B:LYS820 3.2 22.2 1.0 O B:HOH1038 3.2 14.5 1.0 CD B:PRO802 3.6 27.4 1.0 CD1 A:LEU688 3.7 32.0 1.0 CA B:LEU819 3.8 21.0 1.0 CB B:LYS820 3.9 24.0 1.0 CD2 B:LEU819 3.9 22.9 1.0 CG B:LYS820 3.9 32.2 1.0 CD B:LYS820 3.9 30.8 1.0 CA B:TYR801 4.0 21.9 1.0 C B:LEU819 4.0 25.5 1.0 CZ2 B:TRP791 4.0 23.4 1.0 CA B:LYS820 4.1 22.2 1.0 N B:TYR801 4.2 22.0 1.0 CG B:PRO802 4.5 32.6 1.0 CB B:LEU819 4.5 20.4 1.0 N B:PRO802 4.5 25.7 1.0 CE B:LYS820 4.5 46.8 1.0 CE2 B:TRP791 4.6 24.1 1.0 C B:TYR801 4.7 26.8 1.0 NE1 B:TRP791 4.7 22.9 1.0 CD1 B:TYR801 4.7 26.7 1.0 CG B:LEU819 4.8 23.4 1.0 O B:LYS820 4.8 26.4 1.0 O B:ARG818 4.8 25.9 1.0 CH2 B:TRP791 4.8 23.5 1.0 N B:LEU819 4.9 21.7 1.0 CB B:TYR801 4.9 22.7 1.0 CG A:LEU688 4.9 31.9 1.0 C B:LYS820 5.0 27.2 1.0 NZ B:LYS820 5.0 52.9 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