Fluorine in PDB 7avz: Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor

Enzymatic activity of Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor

All present enzymatic activity of Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor, PDB code: 7avz 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) 20.96 / 2.04
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 92.64, 93.32, 71.69, 90, 90, 90
R / Rfree (%) 20.6 / 22.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 2 in 7avz

Go back to Fluorine Binding Sites List in 7avz
Fluorine binding site 1 out of 2 in the Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor


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 A Bisaminopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:53.3
occ:1.00
F1 A:S4N901 0.0 53.3 1.0
C16 A:S4N901 1.4 51.9 1.0
C15 A:S4N901 2.3 50.3 1.0
C17 A:S4N901 2.4 53.9 1.0
O1 A:S4N901 2.7 56.4 1.0
C21 A:S4N901 3.4 60.7 1.0
CG2 A:VAL601 3.5 61.0 1.0
C18 A:S4N901 3.6 53.5 1.0
C14 A:S4N901 3.6 48.1 1.0
C20 A:S4N901 3.6 59.4 1.0
CG1 A:VAL601 3.7 60.6 1.0
C19 A:S4N901 4.1 49.8 1.0
CD A:LYS619 4.1 79.4 1.0
C11 A:S4N901 4.1 59.5 1.0
CB A:VAL601 4.2 61.2 1.0
CD1 A:LEU671 4.3 47.3 1.0
C23 A:S4N901 4.5 61.1 1.0
C10 A:S4N901 4.6 57.0 1.0
C9 A:S4N901 4.6 55.7 1.0
CB A:LYS619 4.7 53.0 1.0
F A:S4N901 4.7 56.9 1.0
C22 A:S4N901 4.7 60.7 1.0
N3 A:S4N901 4.7 49.0 1.0
N5 A:S4N901 4.8 45.3 1.0
CG A:LYS619 4.8 65.8 1.0
CE A:LYS619 4.9 95.0 1.0
C12 A:S4N901 4.9 59.4 1.0
O A:S4N901 5.0 60.5 1.0

Fluorine binding site 2 out of 2 in 7avz

Go back to Fluorine Binding Sites List in 7avz
Fluorine binding site 2 out of 2 in the Mertk Kinase Domain in Complex with A Bisaminopyrimidine Inhibitor


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 A Bisaminopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:56.9
occ:1.00
F A:S4N901 0.0 56.9 1.0
C18 A:S4N901 1.3 53.5 1.0
C19 A:S4N901 2.3 49.8 1.0
C17 A:S4N901 2.4 53.9 1.0
O1 A:S4N901 2.9 56.4 1.0
C20 A:S4N901 3.1 59.4 1.0
CD1 A:ILE650 3.3 59.5 1.0
CG1 A:ILE650 3.4 50.5 1.0
C16 A:S4N901 3.6 51.9 1.0
C14 A:S4N901 3.6 48.1 1.0
CD2 A:LEU671 3.8 46.4 1.0
CG A:MET730 3.9 46.5 1.0
CB A:ALA740 3.9 47.2 1.0
CD1 A:LEU671 4.0 47.3 1.0
C15 A:S4N901 4.1 50.3 1.0
CB A:ILE650 4.2 49.0 1.0
C21 A:S4N901 4.2 60.7 1.0
CG A:LEU671 4.2 46.2 1.0
CB A:LEU671 4.3 40.4 1.0
CG2 A:ILE650 4.3 49.8 1.0
F1 A:S4N901 4.7 53.3 1.0
SD A:MET730 4.7 50.7 1.0
N5 A:S4N901 4.8 45.3 1.0
CE A:MET730 4.8 47.2 1.0
CB A:MET730 5.0 43.2 1.0
C22 A:S4N901 5.0 60.7 1.0

Reference:

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
Page generated: Sat Apr 3 15:06:56 2021

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