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Fluorine in PDB 6s11: Crystal Structure of DYRK1A with Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of DYRK1A with Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of DYRK1A with Small Molecule Inhibitor:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of DYRK1A with Small Molecule Inhibitor, PDB code: 6s11 was solved by F.J.Sorrell, S.H.Henderson, C.Redondo, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, C.Bountra, A.M.Edwards, J.M.Elkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 84.31 / 2.45
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 168.615, 168.615, 62.154, 90.00, 90.00, 120.00
R / Rfree (%) 17.1 / 21

Other elements in 6s11:

The structure of Crystal Structure of DYRK1A with Small Molecule Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of DYRK1A with Small Molecule Inhibitor (pdb code 6s11). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of DYRK1A with Small Molecule Inhibitor, PDB code: 6s11:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 1 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:27.8
occ:1.00
 F A:KQE502 0.0 27.8 1.0
C6 A:KQE502 1.3 27.2 1.0
F1 A:KQE502 2.1 28.8 1.0
F2 A:KQE502 2.1 28.0 1.0
O A:KQE502 2.2 25.3 1.0
C A:GLY166 3.0 16.3 1.0
O A:GLY166 3.1 15.8 1.0
N A:LYS167 3.2 16.6 1.0
C A:LYS167 3.3 18.5 1.0
C4 A:KQE502 3.4 20.6 1.0
CA A:LYS167 3.5 18.8 1.0
O A:LYS167 3.5 21.6 1.0
CA A:GLY166 3.7 16.3 1.0
CZ A:PHE170 3.7 19.2 1.0
N A:GLY168 3.8 13.3 1.0
CG2 A:VAL173 3.8 9.4 1.0
N A:VAL173 4.0 17.6 1.0
CB A:VAL173 4.1 13.3 1.0
N A:GLY166 4.3 16.3 1.0
C3 A:KQE502 4.3 20.3 1.0
C5 A:KQE502 4.3 18.2 1.0
CE1 A:PHE170 4.3 19.4 1.0
CA A:GLY168 4.6 14.5 1.0
CA A:VAL173 4.6 16.4 1.0
C A:GLN172 4.7 19.4 1.0
CE2 A:PHE170 4.7 17.8 1.0
CA A:GLN172 4.8 18.3 1.0
O A:GLY171 5.0 19.3 1.0

Fluorine binding site 2 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 2 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.8
occ:1.00
 F1 A:KQE502 0.0 28.8 1.0
C6 A:KQE502 1.3 27.2 1.0
F A:KQE502 2.1 27.8 1.0
F2 A:KQE502 2.1 28.0 1.0
O A:KQE502 2.1 25.3 1.0
C4 A:KQE502 2.7 20.6 1.0
C5 A:KQE502 3.0 18.2 1.0
O A:LYS167 3.7 21.6 1.0
O A:HOH740 3.7 29.0 1.0
C3 A:KQE502 3.9 20.3 1.0
O A:HOH849 4.1 30.9 1.0
N A:LYS167 4.1 16.6 1.0
C A:GLY166 4.1 16.3 1.0
C A:LYS167 4.2 18.5 1.0
CA A:GLY166 4.2 16.3 1.0
C A:KQE502 4.3 17.0 1.0
O A:HOH846 4.3 68.8 1.0
O A:GLY166 4.7 15.8 1.0
CA A:LYS167 4.7 18.8 1.0
N A:GLY168 4.8 13.3 1.0
CZ A:PHE170 4.9 19.2 1.0
N A:GLY166 4.9 16.3 1.0
C2 A:KQE502 5.0 17.9 1.0

Fluorine binding site 3 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 3 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.0
occ:1.00
 F2 A:KQE502 0.0 28.0 1.0
C6 A:KQE502 1.3 27.2 1.0
F1 A:KQE502 2.1 28.8 1.0
F A:KQE502 2.1 27.8 1.0
O A:KQE502 2.2 25.3 1.0
C4 A:KQE502 2.6 20.6 1.0
C3 A:KQE502 3.1 20.3 1.0
CG2 A:VAL173 3.4 9.4 1.0
O A:HOH740 3.5 29.0 1.0
C5 A:KQE502 3.6 18.2 1.0
CZ A:PHE170 3.6 19.2 1.0
C14 A:KQE502 3.9 16.7 1.0
CB A:VAL173 4.0 13.3 1.0
C2 A:KQE502 4.3 17.9 1.0
C15 A:KQE502 4.3 16.3 1.0
CE2 A:PHE170 4.4 17.8 1.0
O A:HOH678 4.4 42.1 1.0
N2 A:KQE502 4.5 16.6 1.0
CE1 A:PHE170 4.6 19.4 1.0
C A:KQE502 4.6 17.0 1.0
C1 A:KQE502 4.9 17.5 1.0
C A:GLY166 5.0 16.3 1.0
O A:LYS167 5.0 21.6 1.0
CG1 A:VAL173 5.0 10.6 1.0
O A:GLY166 5.0 15.8 1.0

Fluorine binding site 4 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 4 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.2
occ:1.00
 F B:KQE501 0.0 53.2 1.0
C6 B:KQE501 1.3 51.2 1.0
F2 B:KQE501 2.1 53.2 1.0
F1 B:KQE501 2.1 51.6 1.0
O B:KQE501 2.2 46.5 1.0
C B:GLY166 3.3 51.5 1.0
N B:LYS167 3.5 50.0 1.0
C4 B:KQE501 3.5 42.5 1.0
CG2 B:VAL173 3.5 33.6 1.0
O B:GLY166 3.6 49.3 1.0
O B:LYS167 3.6 43.2 1.0
C B:LYS167 3.7 45.8 1.0
CZ B:PHE170 3.7 45.3 1.0
CA B:GLY166 3.8 54.8 1.0
CB B:VAL173 3.8 37.0 1.0
CA B:LYS167 3.9 46.0 1.0
N B:GLY168 4.2 48.6 1.0
N B:VAL173 4.3 44.2 1.0
C3 B:KQE501 4.3 38.2 1.0
C5 B:KQE501 4.4 42.8 1.0
N B:GLY166 4.4 57.6 1.0
CE1 B:PHE170 4.4 44.1 1.0
CE2 B:PHE170 4.6 44.6 1.0
CA B:VAL173 4.7 40.6 1.0
CA B:GLY168 4.9 49.8 1.0

Fluorine binding site 5 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 5 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:51.6
occ:1.00
 F1 B:KQE501 0.0 51.6 1.0
C6 B:KQE501 1.3 51.2 1.0
F2 B:KQE501 2.1 53.2 1.0
F B:KQE501 2.1 53.2 1.0
O B:KQE501 2.2 46.5 1.0
C4 B:KQE501 2.9 42.5 1.0
C5 B:KQE501 3.1 42.8 1.0
O B:HOH639 3.8 52.5 1.0
CA B:GLY166 4.0 54.8 1.0
O B:LYS167 4.0 43.2 1.0
C3 B:KQE501 4.0 38.2 1.0
C B:GLY166 4.2 51.5 1.0
N B:LYS167 4.2 50.0 1.0
C B:KQE501 4.3 43.7 1.0
C B:LYS167 4.6 45.8 1.0
N B:GLY166 4.8 57.6 1.0
O B:GLY166 4.9 49.3 1.0

Fluorine binding site 6 out of 6 in 6s11

Go back to Fluorine Binding Sites List in 6s11
Fluorine binding site 6 out of 6 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of DYRK1A with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.2
occ:1.00
 F2 B:KQE501 0.0 53.2 1.0
C6 B:KQE501 1.3 51.2 1.0
F B:KQE501 2.1 53.2 1.0
F1 B:KQE501 2.1 51.6 1.0
O B:KQE501 2.2 46.5 1.0
C4 B:KQE501 2.7 42.5 1.0
C3 B:KQE501 3.1 38.2 1.0
C5 B:KQE501 3.6 42.8 1.0
CG2 B:VAL173 3.6 33.6 1.0
O B:HOH639 3.6 52.5 1.0
C14 B:KQE501 3.8 33.8 1.0
CB B:VAL173 4.1 37.0 1.0
C15 B:KQE501 4.2 35.7 1.0
CZ B:PHE170 4.3 45.3 1.0
C2 B:KQE501 4.3 38.5 1.0
N2 B:KQE501 4.4 30.8 1.0
C B:KQE501 4.6 43.7 1.0
CG1 B:VAL173 4.8 34.7 1.0
O B:HOH607 4.8 36.1 1.0
C1 B:KQE501 4.9 42.6 1.0
CE2 B:PHE170 4.9 44.6 1.0
C13 B:KQE501 4.9 33.2 1.0

Reference:

F.J.Sorrell, S.H.Henderson, J.M.Elkins, S.Ward. Kinase Scaffold Repurposing in the Public Domain To Be Published.
Page generated: Fri Aug 2 01:33:40 2024

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