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Fluorine in PDB 7aw3: Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library

Enzymatic activity of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library

All present enzymatic activity of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library:
2.7.10.1;

Protein crystallography data

The structure of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library, PDB code: 7aw3 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) 48.09 / 1.99
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.6, 91.9, 71.66, 90, 90, 90
R / Rfree (%) 21.6 / 24.5

Other elements in 7aw3:

The structure of Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library (pdb code 7aw3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library, PDB code: 7aw3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7aw3

Go back to Fluorine Binding Sites List in 7aw3
Fluorine binding site 1 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


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 with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:53.9
occ:1.00
F2 A:S4Z901 0.0 53.9 1.0
C19 A:S4Z901 1.3 49.2 1.0
F1 A:S4Z901 2.1 44.6 1.0
F A:S4Z901 2.1 44.8 1.0
C3 A:S4Z901 2.3 51.5 1.0
N1 A:S4Z901 3.1 49.7 1.0
CA A:GLY594 3.2 53.1 1.0
C2 A:S4Z901 3.3 54.1 1.0
N A:GLY594 3.5 51.6 1.0
O A:S4Z901 3.6 56.8 1.0
CB A:VAL601 3.7 42.2 1.0
CG2 A:VAL601 3.8 41.7 1.0
C1 A:S4Z901 3.9 59.2 1.0
C A:LEU593 4.0 51.9 1.0
C A:GLY594 4.0 60.4 1.0
O A:LEU593 4.1 52.0 1.0
C4 A:S4Z901 4.2 49.1 1.0
O A:GLY594 4.4 59.9 1.0
CG1 A:VAL601 4.5 40.6 1.0
CB A:LEU593 4.6 43.3 1.0
S A:S4Z901 4.7 49.2 1.0
N A:GLU595 4.8 59.1 1.0
CA A:VAL601 4.9 38.5 1.0
CA A:LEU593 4.9 43.6 1.0

Fluorine binding site 2 out of 3 in 7aw3

Go back to Fluorine Binding Sites List in 7aw3
Fluorine binding site 2 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


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 with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:44.8
occ:1.00
F A:S4Z901 0.0 44.8 1.0
C19 A:S4Z901 1.3 49.2 1.0
F2 A:S4Z901 2.1 53.9 1.0
F1 A:S4Z901 2.1 44.6 1.0
C3 A:S4Z901 2.4 51.5 1.0
O A:S4Z901 2.8 56.8 1.0
C2 A:S4Z901 2.9 54.1 1.0
C1 A:S4Z901 2.9 59.2 1.0
CL A:S4Z901 3.4 57.2 1.0
O A:LEU593 3.5 52.0 1.0
N1 A:S4Z901 3.6 49.7 1.0
C A:LEU593 3.8 51.9 1.0
N A:S4Z901 3.8 64.8 1.0
CB A:LEU593 4.0 43.3 1.0
N A:GLY594 4.1 51.6 1.0
CA A:GLY594 4.2 53.1 1.0
CA A:LEU593 4.5 43.6 1.0
S A:S4Z901 4.6 49.2 1.0
C4 A:S4Z901 4.6 49.1 1.0
C17 A:S4Z901 4.6 48.1 1.0
C A:S4Z901 4.6 65.7 1.0
C16 A:S4Z901 4.7 43.9 1.0

Fluorine binding site 3 out of 3 in 7aw3

Go back to Fluorine Binding Sites List in 7aw3
Fluorine binding site 3 out of 3 in the Mertk Kinase Domain with Type 1 Inhibitor From A Dna-Encoded Library


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 with Type 1 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:44.6
occ:1.00
F1 A:S4Z901 0.0 44.6 1.0
C19 A:S4Z901 1.3 49.2 1.0
F2 A:S4Z901 2.1 53.9 1.0
F A:S4Z901 2.1 44.8 1.0
C3 A:S4Z901 2.4 51.5 1.0
N1 A:S4Z901 2.8 49.7 1.0
CG1 A:VAL601 3.2 40.6 1.0
CB A:VAL601 3.3 42.2 1.0
C16 A:S4Z901 3.3 43.9 1.0
CL A:S4Z901 3.4 57.2 1.0
C2 A:S4Z901 3.6 54.1 1.0
CG2 A:VAL601 3.7 41.7 1.0
C17 A:S4Z901 3.8 48.1 1.0
CB A:LEU593 3.8 43.3 1.0
N3 A:S4Z901 4.0 40.9 1.0
C4 A:S4Z901 4.1 49.1 1.0
CD1 A:LEU593 4.4 46.6 1.0
C1 A:S4Z901 4.4 59.2 1.0
N A:GLY594 4.4 51.6 1.0
C15 A:S4Z901 4.4 42.2 1.0
C A:LEU593 4.5 51.9 1.0
C10 A:S4Z901 4.5 40.8 1.0
O A:S4Z901 4.6 56.8 1.0
CA A:VAL601 4.7 38.5 1.0
CA A:GLY594 4.7 53.1 1.0
O A:LEU593 4.8 52.0 1.0
CG A:LEU593 4.8 47.3 1.0
S A:S4Z901 4.8 49.2 1.0
CA A:LEU593 4.8 43.6 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: Tue Jul 15 18:38:35 2025

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