Chlorine in PDB 7ols: Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group

All present enzymatic activity of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group:
2.7.10.1;

The structure of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group, PDB code: 7ols was solved by A.Pflug, M.Schimpl, W.Mccoull, J.W.M.Nissink, J.Winter-Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.07 / 1.89
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.71, 94.172, 71.627, 90, 90, 90
R / Rfree (%)	21.9 / 28.2

The binding sites of Chlorine atom in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group (pdb code 7ols). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group, PDB code: 7ols:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group


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 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:35.3 occ:1.00 O A:HOH1004 3.1 43.3 1.0 O A:HOH1043 3.2 42.5 1.0 N A:LYS820 3.3 35.7 1.0 CG A:LYS820 3.7 38.9 1.0 CD A:PRO802 3.7 33.9 1.0 CD A:LYS820 3.8 40.9 1.0 CA A:LEU819 3.8 36.1 1.0 CD2 A:LEU819 3.8 34.8 1.0 CA A:TYR801 3.8 32.4 1.0 CB A:LYS820 3.9 37.4 1.0 C A:LEU819 4.0 36.6 1.0 N A:TYR801 4.1 31.2 1.0 CZ2 A:TRP791 4.2 29.1 1.0 CA A:LYS820 4.2 36.2 1.0 CG A:PRO802 4.4 34.6 1.0 CB A:LEU819 4.4 34.7 1.0 N A:PRO802 4.4 33.2 1.0 CE A:LYS820 4.5 42.2 1.0 CD1 A:TYR801 4.6 32.9 1.0 C A:TYR801 4.6 32.5 1.0 O A:ARG818 4.7 39.1 1.0 CG A:LEU819 4.7 34.8 1.0 CE2 A:TRP791 4.7 29.2 1.0 CB A:TYR801 4.8 32.0 1.0 CH2 A:TRP791 4.9 29.4 1.0 N A:LEU819 4.9 36.4 1.0 NE1 A:TRP791 4.9 29.3 1.0 CG A:TYR801 4.9 32.2 1.0 O A:LYS820 4.9 36.0 1.0 NZ A:LYS820 5.0 43.9 1.0

Chlorine binding site 2 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group


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 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:37.3 occ:0.50 NH2 A:ARG687 3.0 42.9 1.0 O A:HOH1061 3.2 30.7 1.0 CA A:MET798 3.8 32.4 1.0 NH1 A:ARG687 3.9 46.7 1.0 CZ A:ARG687 3.9 44.5 1.0 CG A:MET798 3.9 36.6 1.0 O A:GLY797 4.1 29.7 1.0 N A:MET798 4.1 31.7 1.0 CD2 A:LEU684 4.2 30.9 1.0 C A:GLY797 4.3 30.8 1.0 O A:HOH1044 4.3 32.0 1.0 CB A:MET798 4.4 34.1 1.0 C A:MET798 4.9 31.6 1.0 N A:THR799 5.0 30.9 1.0

Chlorine binding site 3 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group


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 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl904 b:68.4 occ:1.00 O A:HOH1035 3.1 45.7 1.0 N A:ARG651 3.4 41.0 1.0 CE A:MET674 3.5 42.9 1.0 NH1 A:ARG651 3.8 64.6 1.0 CG A:ARG651 3.8 52.5 1.0 CG A:PRO672 3.8 34.0 1.0 CA A:ILE650 3.9 35.2 1.0 C A:ILE650 4.1 37.6 1.0 CG1 A:ILE650 4.1 34.1 1.0 CB A:ARG651 4.2 47.8 1.0 CA A:ARG651 4.3 43.7 1.0 O A:VAL649 4.3 33.1 1.0 CD A:ARG651 4.4 56.6 1.0 CB A:PRO672 4.5 33.5 1.0 CD A:PRO672 4.6 33.5 1.0 CB A:ILE650 4.6 34.6 1.0 NE A:ARG732 4.7 53.5 1.0 SG A:CYS738 4.8 36.3 1.0 CD A:ARG732 4.8 51.2 1.0 O A:ARG651 4.8 44.8 1.0 CZ A:ARG651 4.8 64.0 1.0 N A:ILE650 4.9 33.7 1.0 C A:VAL649 5.0 32.0 1.0

Chlorine binding site 4 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl Pyrazole Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl905 b:61.5 occ:1.00 O A:PHE673 3.7 37.2 1.0 OD2 A:ASP733 3.7 51.5 1.0 N A:ASP733 3.8 45.0 1.0 CG A:ASP733 3.8 49.2 1.0 OD1 A:ASP733 4.1 48.3 1.0 O A:HOH1034 4.2 36.0 1.0 CA A:ARG732 4.3 42.8 1.0 CB A:ARG732 4.3 44.7 1.0 CB A:ASP733 4.3 47.6 1.0 C A:ARG732 4.5 43.2 1.0 O A:HOH1048 4.6 32.8 1.0 CG A:MET674 4.6 40.8 1.0 CG A:ARG732 4.7 47.2 1.0 CA A:ASP733 4.7 46.4 1.0 C A:PHE673 4.8 37.0 1.0 CA A:MET674 4.8 38.1 1.0 CE A:MET674 5.0 42.9 1.0

W.Mccoull, S.Boyd, M.R.Brown, M.Coen, O.Collingwood, N.L.Davies, A.Doherty, G.Fairley, K.Goldberg, E.Hardaker, G.He, E.J.Hennessy, P.Hopcroft, G.Hodgson, A.Jackson, X.Jiang, A.Karmokar, A.L.Laine, N.Lindsay, Y.Mao, R.Markandu, L.Mcmurray, N.Mclean, L.Mooney, H.Musgrove, J.W.M.Nissink, A.Pflug, V.P.Reddy, P.B.Rawlins, E.Rivers, M.Schimpl, G.F.Smith, S.Tentarelli, J.Travers, R.I.Troup, J.Walton, C.Wang, S.Wilkinson, B.Williamson, J.Winter-Holt, D.Yang, Y.Zheng, Q.Zhu, P.D.Smith. Optimization of An Imidazo[1,2-A]Pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with in Vivo Efficacy J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00920