Atomistry » Fluorine » PDB 7adu-7ayj » 7aw4
Atomistry »
  Fluorine »
    PDB 7adu-7ayj »
      7aw4 »

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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 7aw4:

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

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Mertk Kinase Domain with Type 3 Inhibitor From A Dna-Encoded Library, PDB code: 7aw4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 1 out of 6 in the Mertk Kinase Domain with Type 3 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 3 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:30.0
occ:1.00
 F2 A:S5E901 0.0 30.0 1.0
C28 A:S5E901 1.3 28.2 1.0
F1 A:S5E901 2.1 29.4 1.0
F A:S5E901 2.2 28.9 1.0
C25 A:S5E901 2.4 23.7 1.0
C26 A:S5E901 2.8 23.2 1.0
N A:ALA740 3.5 23.2 1.0
C A:VAL739 3.5 25.6 1.0
CA A:ALA740 3.5 23.4 1.0
CD2 A:HIS721 3.5 28.6 1.0
O A:VAL739 3.6 24.0 1.0
C24 A:S5E901 3.6 21.4 1.0
NE2 A:HIS721 3.6 28.2 1.0
CG2 A:VAL739 3.7 25.6 1.0
C A:ALA740 3.7 28.7 1.0
CB A:VAL739 3.9 25.8 1.0
O A:ALA740 3.9 27.9 1.0
CD1 A:LEU714 4.1 26.9 1.0
C27 A:S5E901 4.2 23.6 1.0
CA A:VAL739 4.3 22.2 1.0
N A:ASP741 4.3 26.3 1.0
CG A:HIS721 4.5 27.3 1.0
CE1 A:HIS721 4.6 27.6 1.0
C23 A:S5E901 4.7 22.4 1.0
N1 A:S5E901 4.8 29.8 1.0
CG1 A:VAL649 4.9 22.9 1.0
CB A:ALA740 5.0 24.0 1.0
C22 A:S5E901 5.0 23.6 1.0
CG2 A:ILE650 5.0 22.9 1.0

Fluorine binding site 2 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 2 out of 6 in the Mertk Kinase Domain with Type 3 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 3 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:28.9
occ:1.00
 F A:S5E901 0.0 28.9 1.0
C28 A:S5E901 1.3 28.2 1.0
F1 A:S5E901 2.1 29.4 1.0
F2 A:S5E901 2.2 30.0 1.0
C25 A:S5E901 2.4 23.7 1.0
C24 A:S5E901 2.8 21.4 1.0
N1 A:S5E901 3.1 29.8 1.0
C5 A:S5E901 3.4 29.8 1.0
C6 A:S5E901 3.4 26.7 1.0
C26 A:S5E901 3.6 23.2 1.0
CG2 A:ILE650 3.7 22.9 1.0
N2 A:S5E901 3.9 28.6 1.0
CA A:ALA740 3.9 23.4 1.0
O A:VAL739 3.9 24.0 1.0
C23 A:S5E901 4.1 22.4 1.0
C A:ALA740 4.4 28.7 1.0
CG1 A:VAL649 4.4 22.9 1.0
C4 A:S5E901 4.4 30.1 1.0
C A:VAL739 4.4 25.6 1.0
N A:ALA740 4.4 23.2 1.0
N A:ASP741 4.5 26.3 1.0
O A:ILE650 4.6 21.6 1.0
SD A:MET641 4.6 47.8 1.0
C27 A:S5E901 4.7 23.6 1.0
N A:ILE650 4.8 20.0 1.0
S A:S5E901 4.9 28.9 1.0
CB A:ILE650 4.9 22.7 1.0
C22 A:S5E901 5.0 23.6 1.0
CB A:ALA740 5.0 24.0 1.0

Fluorine binding site 3 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 3 out of 6 in the Mertk Kinase Domain with Type 3 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 3 Inhibitor From A Dna-Encoded Library within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:29.4
occ:1.00
 F1 A:S5E901 0.0 29.4 1.0
C28 A:S5E901 1.3 28.2 1.0
F A:S5E901 2.1 28.9 1.0
F2 A:S5E901 2.1 30.0 1.0
C25 A:S5E901 2.3 23.7 1.0
C24 A:S5E901 3.2 21.4 1.0
C26 A:S5E901 3.2 23.2 1.0
CD1 A:LEU714 3.4 26.9 1.0
CD2 A:LEU714 3.6 27.8 1.0
CG1 A:VAL649 3.9 22.9 1.0
CG A:LEU714 4.1 26.9 1.0
CE1 A:PHE719 4.2 35.0 1.0
SD A:MET641 4.3 47.8 1.0
C23 A:S5E901 4.4 22.4 1.0
C27 A:S5E901 4.4 23.6 1.0
CG2 A:VAL739 4.5 25.6 1.0
CD1 A:PHE719 4.6 34.2 1.0
CZ A:PHE719 4.8 34.3 1.0
O A:VAL739 4.8 24.0 1.0
CD2 A:HIS721 4.9 28.6 1.0
C22 A:S5E901 5.0 23.6 1.0
C6 A:S5E901 5.0 26.7 1.0

Fluorine binding site 4 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 4 out of 6 in the Mertk Kinase Domain with Type 3 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 4 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:F901

b:36.9
occ:1.00
 F2 B:S5E901 0.0 36.9 1.0
C28 B:S5E901 1.3 36.4 1.0
F1 B:S5E901 2.1 38.1 1.0
F B:S5E901 2.1 38.8 1.0
C25 B:S5E901 2.3 33.3 1.0
C26 B:S5E901 2.8 31.1 1.0
CA B:ALA740 3.3 29.7 1.0
N B:ALA740 3.3 29.0 1.0
C B:ALA740 3.4 35.9 1.0
C B:VAL739 3.5 30.7 1.0
NE2 B:HIS721 3.5 27.6 1.0
C24 B:S5E901 3.5 33.8 1.0
CD2 B:HIS721 3.6 28.2 1.0
O B:VAL739 3.6 29.8 1.0
O B:ALA740 3.7 34.7 1.0
CG2 B:VAL739 3.9 28.1 1.0
N B:ASP741 4.0 35.0 1.0
CB B:VAL739 4.1 28.6 1.0
C27 B:S5E901 4.2 31.6 1.0
CA B:VAL739 4.4 26.0 1.0
CD1 B:LEU714 4.4 31.4 1.0
CE1 B:HIS721 4.4 27.2 1.0
CG B:HIS721 4.5 26.9 1.0
C23 B:S5E901 4.7 34.3 1.0
N1 B:S5E901 4.7 40.4 1.0
CB B:ALA740 4.7 30.2 1.0
CB B:ASP741 4.8 39.1 1.0
CG2 B:ILE650 4.9 30.2 1.0
CA B:ASP741 4.9 36.7 1.0
C22 B:S5E901 5.0 33.9 1.0
N2 B:S5E901 5.0 39.4 1.0

Fluorine binding site 5 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 5 out of 6 in the Mertk Kinase Domain with Type 3 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 5 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:F901

b:38.8
occ:1.00
 F B:S5E901 0.0 38.8 1.0
C28 B:S5E901 1.3 36.4 1.0
F1 B:S5E901 2.1 38.1 1.0
F2 B:S5E901 2.1 36.9 1.0
C25 B:S5E901 2.4 33.3 1.0
C24 B:S5E901 2.8 33.8 1.0
N1 B:S5E901 3.1 40.4 1.0
C5 B:S5E901 3.6 40.9 1.0
CE B:MET641 3.6 54.5 1.0
C26 B:S5E901 3.6 31.1 1.0
C6 B:S5E901 3.6 39.7 1.0
CG2 B:ILE650 3.7 30.2 1.0
N2 B:S5E901 3.9 39.4 1.0
CA B:ALA740 3.9 29.7 1.0
O B:VAL739 4.0 29.8 1.0
C23 B:S5E901 4.1 34.3 1.0
C B:ALA740 4.3 35.9 1.0
N B:ASP741 4.4 35.0 1.0
N B:ALA740 4.4 29.0 1.0
C B:VAL739 4.5 30.7 1.0
CG1 B:VAL649 4.5 27.9 1.0
C4 B:S5E901 4.5 41.6 1.0
SD B:MET641 4.6 57.8 1.0
O B:ILE650 4.6 29.8 1.0
C27 B:S5E901 4.8 31.6 1.0
N B:ILE650 4.9 26.4 1.0
S B:S5E901 4.9 41.5 1.0
CB B:ILE650 4.9 29.1 1.0
CB B:ALA740 4.9 30.2 1.0
C22 B:S5E901 5.0 33.9 1.0

Fluorine binding site 6 out of 6 in 7aw4

Go back to Fluorine Binding Sites List in 7aw4
Fluorine binding site 6 out of 6 in the Mertk Kinase Domain with Type 3 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 6 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:F901

b:38.1
occ:1.00
 F1 B:S5E901 0.0 38.1 1.0
C28 B:S5E901 1.3 36.4 1.0
F2 B:S5E901 2.1 36.9 1.0
F B:S5E901 2.1 38.8 1.0
C25 B:S5E901 2.3 33.3 1.0
C26 B:S5E901 3.1 31.1 1.0
C24 B:S5E901 3.3 33.8 1.0
CE B:MET641 3.4 54.5 1.0
CD1 B:LEU714 3.4 31.4 1.0
CD2 B:LEU714 3.7 34.0 1.0
CG1 B:VAL649 4.1 27.9 1.0
CG B:LEU714 4.2 31.5 1.0
CE1 B:PHE719 4.3 38.6 1.0
C27 B:S5E901 4.4 31.6 1.0
CG2 B:VAL739 4.4 28.1 1.0
C23 B:S5E901 4.5 34.3 1.0
CD2 B:HIS721 4.7 28.2 1.0
O B:VAL739 4.7 29.8 1.0
CD1 B:PHE719 4.7 38.2 1.0
SD B:MET641 4.8 57.8 1.0
C22 B:S5E901 5.0 33.9 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: Fri Aug 2 05:47:00 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy