Chlorine in PDB 7ab0: Apo Crystal Structure of the Mertk Kinase Domain

All present enzymatic activity of Apo Crystal Structure of the Mertk Kinase Domain:
2.7.10.1;

The structure of Apo Crystal Structure of the Mertk Kinase Domain, PDB code: 7ab0 was solved by A.Pflug, M.Schimpl, 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)	48.04 / 1.74
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.621, 91.604, 71.623, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 24.7

The binding sites of Chlorine atom in the Apo Crystal Structure of the Mertk Kinase Domain (pdb code 7ab0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Apo Crystal Structure of the Mertk Kinase Domain, PDB code: 7ab0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Apo Crystal Structure of the Mertk Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Crystal Structure of the Mertk Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:29.9 occ:1.00 O A:HOH1019 3.1 34.1 1.0 N A:LYS820 3.3 31.8 1.0 CD A:PRO802 3.6 30.4 1.0 CG A:LYS820 3.6 38.3 1.0 CA A:LEU819 3.8 34.2 1.0 CA A:TYR801 3.8 33.1 1.0 CD2 A:LEU819 3.8 32.9 1.0 CD A:LYS820 3.9 44.0 1.0 CB A:LYS820 3.9 34.7 1.0 C A:LEU819 4.0 33.4 1.0 N A:TYR801 4.1 31.8 1.0 CZ2 A:TRP791 4.1 29.6 1.0 CA A:LYS820 4.2 32.4 1.0 CG A:PRO802 4.3 31.7 1.0 N A:PRO802 4.4 31.2 1.0 CE A:LYS820 4.4 47.7 1.0 CB A:LEU819 4.4 32.3 1.0 O A:ARG818 4.5 33.7 1.0 C A:TYR801 4.6 32.7 1.0 CD1 A:TYR801 4.6 35.1 1.0 CE2 A:TRP791 4.7 30.5 1.0 CG A:LEU819 4.7 31.8 1.0 CB A:TYR801 4.8 33.5 1.0 CH2 A:TRP791 4.8 30.1 1.0 NZ A:LYS820 4.8 50.0 1.0 NE1 A:TRP791 4.8 30.1 1.0 N A:LEU819 4.8 34.9 1.0 O A:LYS820 4.9 33.0 1.0 CG A:TYR801 4.9 34.5 1.0

Chlorine binding site 2 out of 5 in the Apo Crystal Structure of the Mertk Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Apo Crystal Structure of the Mertk Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:28.4 occ:0.50 O A:HOH1079 3.0 27.7 1.0 NH1 A:ARG687 3.7 41.9 1.0 CG A:MET798 3.7 36.2 1.0 CA A:MET798 3.8 28.8 1.0 NH2 A:ARG687 4.1 45.8 1.0 CB A:MET798 4.2 31.5 1.0 N A:MET798 4.3 28.7 1.0 CZ A:ARG687 4.4 45.6 1.0 O A:GLY797 4.5 29.4 1.0 O A:HOH1046 4.6 32.6 1.0 C A:GLY797 4.6 28.2 1.0 N A:THR799 4.9 26.9 1.0 C A:MET798 4.9 27.2 1.0 CD2 A:LEU684 5.0 29.6 1.0 SD A:MET798 5.0 42.6 1.0

Chlorine binding site 3 out of 5 in the Apo Crystal Structure of the Mertk Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Apo Crystal Structure of the Mertk Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:48.1 occ:1.00 O A:HOH1120 2.8 44.8 1.0 O A:HOH1049 2.8 37.5 1.0 N A:ARG651 3.3 33.6 1.0 CE A:MET674 3.4 42.2 1.0 CG A:ARG651 3.5 53.5 1.0 NE A:ARG732 3.6 54.4 1.0 CD A:ARG651 3.9 58.4 1.0 CA A:ILE650 3.9 30.2 1.0 CG A:PRO672 4.1 29.6 1.0 C A:ILE650 4.1 31.3 1.0 CD A:ARG732 4.1 51.9 1.0 CG1 A:ILE650 4.1 31.4 1.0 CB A:ARG651 4.1 44.5 1.0 SG A:CYS738 4.2 31.0 1.0 CA A:ARG651 4.3 39.7 1.0 CG A:ARG732 4.3 44.4 1.0 O A:VAL649 4.4 25.4 1.0 CZ A:ARG732 4.6 64.6 1.0 NE A:ARG651 4.6 61.9 1.0 CB A:ILE650 4.6 30.4 1.0 NH1 A:ARG732 4.6 70.9 1.0 CD A:PRO672 4.8 28.4 1.0 N A:ILE650 4.8 28.6 1.0 CB A:PRO672 4.8 28.9 1.0 O A:ARG651 4.9 41.1 1.0 C A:VAL649 5.0 27.2 1.0 CD1 A:ILE650 5.0 32.2 1.0

Chlorine binding site 4 out of 5 in the Apo Crystal Structure of the Mertk Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Apo Crystal Structure of the Mertk Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl904 b:58.3 occ:1.00 N A:LEU589 3.2 43.0 1.0 NH2 A:ARG584 3.3 59.1 1.0 CA A:ILE588 3.5 45.1 1.0 CB A:ILE588 3.8 50.4 1.0 C A:ILE588 3.9 42.9 1.0 CB A:LEU589 4.1 43.1 1.0 CA A:LEU589 4.2 43.1 1.0 NH1 A:ARG584 4.2 54.3 1.0 CZ A:ARG584 4.2 55.7 1.0 O A:LEU589 4.2 49.1 1.0 CG2 A:ILE588 4.2 53.4 1.0 O A:LEU587 4.3 46.3 1.0 CG A:LEU589 4.3 44.2 1.0 N A:ILE588 4.7 44.0 1.0 C A:LEU589 4.7 45.8 1.0 CD1 A:LEU589 4.9 45.6 1.0 C A:LEU587 4.9 42.4 1.0

Chlorine binding site 5 out of 5 in the Apo Crystal Structure of the Mertk Kinase Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Apo Crystal Structure of the Mertk Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl905 b:61.6 occ:1.00 O A:HOH1120 3.6 44.8 1.0 CG A:MET674 3.8 38.3 1.0 N A:ASP733 3.8 38.6 1.0 CG A:ASP733 3.9 45.1 1.0 OD1 A:ASP733 4.0 43.2 1.0 CB A:ARG732 4.0 39.0 1.0 O A:PHE673 4.0 34.2 1.0 CA A:ARG732 4.1 35.5 1.0 OD2 A:ASP733 4.1 51.7 1.0 CG A:ARG732 4.4 44.4 1.0 C A:ARG732 4.5 36.0 1.0 CB A:ASP733 4.5 43.4 1.0 CE A:MET674 4.5 42.2 1.0 CB A:PRO672 4.6 28.9 1.0 CA A:ASP733 4.7 41.5 1.0 O A:HOH1003 4.7 37.9 1.0 SD A:MET674 4.8 41.8 1.0 CA A:MET674 4.9 33.5 1.0 CB A:MET674 4.9 36.6 1.0 O A:HOH1047 4.9 27.3 1.0 C A:PHE673 4.9 33.0 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