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Fluorine in PDB 6x8e: Crystal Structure of JAK2 with Compound 11

Enzymatic activity of Crystal Structure of JAK2 with Compound 11

All present enzymatic activity of Crystal Structure of JAK2 with Compound 11:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK2 with Compound 11, PDB code: 6x8e was solved by F.F.Vajdos, J.D.Knafels, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.88 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 36.719, 153.753, 53.073, 90.00, 110.21, 90.00
R / Rfree (%) 18.1 / 22.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK2 with Compound 11 (pdb code 6x8e). 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 JAK2 with Compound 11, PDB code: 6x8e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 1 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:35.3
occ:1.00
 F1 A:UWP4000 0.0 35.3 1.0
C18 A:UWP4000 1.3 37.1 1.0
F3 A:UWP4000 2.1 42.0 1.0
F2 A:UWP4000 2.1 38.4 1.0
C17 A:UWP4000 2.5 29.7 1.0
N8 A:UWP4000 2.7 22.9 1.0
H15 A:UWP4000 2.9 29.8 0.0
H11 A:UWP4000 3.2 21.1 0.0
N A:GLY858 3.2 34.4 1.0
CA A:SER862 3.4 20.6 1.0
H16 A:UWP4000 3.4 29.8 0.0
C15 A:UWP4000 3.4 21.1 1.0
O A:GLY861 3.4 27.5 1.0
C A:LYS857 3.5 35.1 1.0
CA A:LYS857 3.5 27.5 1.0
N A:SER862 3.6 21.4 1.0
C A:GLY861 3.6 28.6 1.0
N A:VAL863 3.7 17.6 1.0
C A:SER862 3.7 22.4 1.0
N A:LYS857 3.7 25.5 1.0
O A:GLY856 3.7 27.1 1.0
H12 A:UWP4000 3.7 21.1 0.0
C A:GLY856 3.8 27.5 1.0
CA A:GLY858 4.0 35.6 1.0
CG2 A:VAL863 4.0 23.1 1.0
C16 A:UWP4000 4.2 20.7 1.0
O A:LYS857 4.2 34.5 1.0
O A:HOH4232 4.4 30.1 1.0
H14 A:UWP4000 4.5 20.8 0.0
CA A:GLY861 4.5 30.8 1.0
O A:SER862 4.5 22.6 1.0
CB A:VAL863 4.6 22.0 1.0
C14 A:UWP4000 4.7 21.8 1.0
CB A:SER862 4.7 24.8 1.0
CA A:VAL863 4.7 17.4 1.0
CA A:GLY856 4.8 21.5 1.0
H13 A:UWP4000 4.9 20.8 0.0
CB A:LYS857 5.0 31.4 1.0

Fluorine binding site 2 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 2 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:38.4
occ:1.00
 F2 A:UWP4000 0.0 38.4 1.0
C18 A:UWP4000 1.3 37.1 1.0
F1 A:UWP4000 2.1 35.3 1.0
F3 A:UWP4000 2.1 42.0 1.0
C17 A:UWP4000 2.4 29.7 1.0
H15 A:UWP4000 2.6 29.8 0.0
O A:HOH4232 2.7 30.1 1.0
H16 A:UWP4000 2.8 29.8 0.0
C A:GLY861 3.4 28.6 1.0
O A:GLY861 3.5 27.5 1.0
CA A:GLY861 3.6 30.8 1.0
N8 A:UWP4000 3.6 22.9 1.0
CE A:LYS882 3.7 23.4 1.0
N A:GLY858 3.7 34.4 1.0
N A:SER862 3.8 21.4 1.0
CA A:GLY858 3.8 35.6 1.0
NZ A:LYS882 3.9 26.0 1.0
N A:GLY861 4.0 32.8 1.0
O A:HOH4221 4.2 40.2 1.0
O A:HOH4110 4.4 35.6 1.0
CA A:SER862 4.4 20.6 1.0
CD A:LYS882 4.5 20.8 1.0
C15 A:UWP4000 4.6 21.1 1.0
C A:LYS857 4.6 35.1 1.0
H12 A:UWP4000 4.6 21.1 0.0
C A:GLY858 4.8 42.2 1.0
CG A:LYS882 4.8 15.0 1.0
H11 A:UWP4000 4.8 21.1 0.0
OD2 A:ASP994 4.8 21.6 1.0
C A:SER862 4.8 22.4 1.0
C16 A:UWP4000 4.9 20.7 1.0

Fluorine binding site 3 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 3 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:42.0
occ:1.00
 F3 A:UWP4000 0.0 42.0 1.0
C18 A:UWP4000 1.3 37.1 1.0
F1 A:UWP4000 2.1 35.3 1.0
F2 A:UWP4000 2.1 38.4 1.0
C17 A:UWP4000 2.4 29.7 1.0
H16 A:UWP4000 2.6 29.8 0.0
N8 A:UWP4000 2.9 22.9 1.0
CG2 A:VAL863 3.0 23.1 1.0
CE A:LYS882 3.2 23.4 1.0
CD A:LYS882 3.3 20.8 1.0
CG A:LYS882 3.3 15.0 1.0
H15 A:UWP4000 3.3 29.8 0.0
C A:SER862 3.6 22.4 1.0
N A:SER862 3.7 21.4 1.0
N A:VAL863 3.8 17.6 1.0
NZ A:LYS882 3.8 26.0 1.0
CA A:SER862 3.9 20.6 1.0
H14 A:UWP4000 3.9 20.8 0.0
O A:SER862 3.9 22.6 1.0
C16 A:UWP4000 3.9 20.7 1.0
C A:GLY861 4.0 28.6 1.0
CB A:VAL863 4.1 22.0 1.0
C15 A:UWP4000 4.2 21.1 1.0
H13 A:UWP4000 4.3 20.8 0.0
CB A:LYS882 4.3 14.7 1.0
OD2 A:ASP994 4.4 21.6 1.0
CA A:VAL863 4.4 17.4 1.0
H11 A:UWP4000 4.4 21.1 0.0
O A:GLY861 4.5 27.5 1.0
CA A:GLY861 4.5 30.8 1.0
O A:HOH4135 4.6 19.0 1.0
O A:HOH4232 4.8 30.1 1.0
H12 A:UWP4000 4.8 21.1 0.0
CA A:LYS882 4.9 13.1 1.0

Fluorine binding site 4 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 4 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4001

b:38.0
occ:1.00
 F1 B:UWP4001 0.0 38.0 1.0
C18 B:UWP4001 1.3 36.6 1.0
F2 B:UWP4001 2.1 35.6 1.0
F3 B:UWP4001 2.1 40.4 1.0
C17 B:UWP4001 2.5 31.0 1.0
N8 B:UWP4001 2.8 25.8 1.0
H15 B:UWP4001 2.8 31.1 0.0
N B:GLY858 3.0 32.0 1.0
H11 B:UWP4001 3.3 23.9 0.0
C B:LYS857 3.3 33.9 1.0
O B:GLY861 3.3 25.2 1.0
H16 B:UWP4001 3.4 31.1 0.0
CA B:SER862 3.4 18.1 1.0
C15 B:UWP4001 3.5 23.8 1.0
CA B:LYS857 3.5 26.1 1.0
C B:GLY861 3.6 26.8 1.0
N B:SER862 3.6 20.0 1.0
CA B:GLY858 3.7 31.9 1.0
N B:LYS857 3.7 23.9 1.0
C B:SER862 3.8 17.6 1.0
H12 B:UWP4001 3.8 23.9 0.0
O B:GLY856 3.8 24.0 1.0
N B:VAL863 3.9 12.9 1.0
C B:GLY856 3.9 25.3 1.0
O B:LYS857 4.1 34.5 1.0
C16 B:UWP4001 4.3 25.1 1.0
CG2 B:VAL863 4.3 19.4 1.0
O B:SER862 4.5 15.6 1.0
CA B:GLY861 4.5 27.4 1.0
H14 B:UWP4001 4.6 25.2 0.0
CB B:SER862 4.7 21.4 1.0
C14 B:UWP4001 4.7 22.3 1.0
CB B:VAL863 4.9 18.1 1.0
CA B:GLY856 4.9 21.2 1.0
H13 B:UWP4001 4.9 25.2 0.0
CB B:LYS857 4.9 29.8 1.0
CA B:VAL863 4.9 12.8 1.0
C B:GLY858 4.9 36.5 1.0

Fluorine binding site 5 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 5 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4001

b:35.6
occ:1.00
 F2 B:UWP4001 0.0 35.6 1.0
C18 B:UWP4001 1.3 36.6 1.0
F1 B:UWP4001 2.1 38.0 1.0
F3 B:UWP4001 2.1 40.4 1.0
C17 B:UWP4001 2.4 31.0 1.0
H15 B:UWP4001 2.6 31.1 0.0
H16 B:UWP4001 2.7 31.1 0.0
C B:GLY861 3.5 26.8 1.0
O B:GLY861 3.6 25.2 1.0
N8 B:UWP4001 3.6 25.8 1.0
CE B:LYS882 3.7 26.2 1.0
CA B:GLY861 3.7 27.4 1.0
N B:GLY858 3.8 32.0 1.0
CA B:GLY858 3.8 31.9 1.0
N B:SER862 3.9 20.0 1.0
NZ B:LYS882 3.9 24.9 1.0
N B:GLY861 4.1 29.0 1.0
CA B:SER862 4.4 18.1 1.0
CD B:LYS882 4.5 17.0 1.0
O B:HOH4269 4.6 29.8 1.0
C15 B:UWP4001 4.6 23.8 1.0
C B:LYS857 4.7 33.9 1.0
H12 B:UWP4001 4.7 23.9 0.0
C B:GLY858 4.8 36.5 1.0
CG B:LYS882 4.8 15.4 1.0
C B:SER862 4.8 17.6 1.0
C16 B:UWP4001 4.8 25.1 1.0
H11 B:UWP4001 4.9 23.9 0.0
OD2 B:ASP994 4.9 22.2 1.0

Fluorine binding site 6 out of 6 in 6x8e

Go back to Fluorine Binding Sites List in 6x8e
Fluorine binding site 6 out of 6 in the Crystal Structure of JAK2 with Compound 11


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 JAK2 with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4001

b:40.4
occ:1.00
 F3 B:UWP4001 0.0 40.4 1.0
C18 B:UWP4001 1.3 36.6 1.0
F2 B:UWP4001 2.1 35.6 1.0
F1 B:UWP4001 2.1 38.0 1.0
C17 B:UWP4001 2.4 31.0 1.0
H16 B:UWP4001 2.7 31.1 0.0
N8 B:UWP4001 2.9 25.8 1.0
CG2 B:VAL863 3.1 19.4 1.0
H15 B:UWP4001 3.4 31.1 0.0
CE B:LYS882 3.4 26.2 1.0
CD B:LYS882 3.4 17.0 1.0
C B:SER862 3.4 17.6 1.0
CG B:LYS882 3.4 15.4 1.0
O B:SER862 3.6 15.6 1.0
N B:SER862 3.7 20.0 1.0
CA B:SER862 3.7 18.1 1.0
N B:VAL863 3.8 12.9 1.0
H14 B:UWP4001 3.8 25.2 0.0
C16 B:UWP4001 3.9 25.1 1.0
NZ B:LYS882 4.0 24.9 1.0
C B:GLY861 4.0 26.8 1.0
CB B:VAL863 4.2 18.1 1.0
C15 B:UWP4001 4.2 23.8 1.0
H13 B:UWP4001 4.3 25.2 0.0
O B:GLY861 4.4 25.2 1.0
CA B:VAL863 4.4 12.8 1.0
H11 B:UWP4001 4.4 23.9 0.0
CB B:LYS882 4.5 12.8 1.0
OD2 B:ASP994 4.5 22.2 1.0
CA B:GLY861 4.6 27.4 1.0
O B:HOH4176 4.6 21.6 1.0
H12 B:UWP4001 4.8 23.9 0.0
C14 B:UWP4001 5.0 22.3 1.0
N B:GLY858 5.0 32.0 1.0

Reference:

B.S.Gerstenberger, C.Ambler, E.P.Arnold, M.E.Banker, M.F.Brown, J.D.Clark, A.Dermenci, M.E.Dowty, A.Fensome, S.Fish, M.M.Hayward, M.Hegen, B.D.Hollingshead, J.D.Knafels, D.W.Lin, T.H.Lin, D.R.Owen, E.Saiah, R.Sharma, F.F.Vajdos, L.Xing, X.Yang, X.Yang, S.W.Wright. Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (Pf-06826647) For the Treatment of Autoimmune Diseases. J.Med.Chem. V. 63 13561 2020.
ISSN: ISSN 0022-2623
PubMed: 32787094
DOI: 10.1021/ACS.JMEDCHEM.0C00948
Page generated: Fri Aug 2 04:00:34 2024

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