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Fluorine in PDB 6dbm: TYK2 with Compound 23

Enzymatic activity of TYK2 with Compound 23

All present enzymatic activity of TYK2 with Compound 23:
2.7.10.2;

Protein crystallography data

The structure of TYK2 with Compound 23, PDB code: 6dbm was solved by F.F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.61 / 2.37
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.238, 73.317, 101.224, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the TYK2 with Compound 23 (pdb code 6dbm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the TYK2 with Compound 23, PDB code: 6dbm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6dbm

Go back to Fluorine Binding Sites List in 6dbm
Fluorine binding site 1 out of 2 in the TYK2 with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of TYK2 with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:26.1
occ:1.00
F1 A:G4J4000 0.0 26.1 1.0
C18 A:G4J4000 1.4 22.9 1.0
F2 A:G4J4000 2.2 22.0 1.0
C17 A:G4J4000 2.4 21.1 1.0
C16 A:G4J4000 2.5 20.4 1.0
H3 A:G4J4000 2.7 24.5 0.0
H20 A:G4J4000 2.7 25.3 0.0
CE A:LYS930 3.2 27.6 1.0
H21 A:G4J4000 3.4 25.3 0.0
CG2 A:VAL911 3.5 18.4 1.0
NZ A:LYS930 3.5 21.0 1.0
O A:GLY909 3.6 33.4 1.0
CD A:LYS930 3.7 24.9 1.0
C15 A:G4J4000 3.7 21.9 1.0
C A:GLY909 3.8 27.2 1.0
OD1 A:ASP1041 3.8 18.7 1.0
CG A:LYS930 4.1 27.7 1.0
O A:GLY906 4.1 42.2 1.0
N A:LYS910 4.2 31.8 1.0
O1 A:G4J4000 4.2 20.7 1.0
O A:HOH4148 4.2 25.8 1.0
CA A:GLY909 4.3 35.0 1.0
N A:GLY906 4.4 34.4 1.0
C A:LYS910 4.5 21.1 1.0
N A:GLY909 4.5 39.1 1.0
CA A:LYS910 4.5 29.1 1.0
H2 A:G4J4000 4.5 18.7 0.0
CG A:ASP1041 4.6 20.6 1.0
N A:VAL911 4.7 21.6 1.0
CA A:GLU905 4.7 28.8 1.0
CB A:VAL911 4.8 24.2 1.0
O A:HOH4183 4.8 20.4 1.0
N7 A:G4J4000 4.8 15.9 1.0
O A:LYS910 4.8 20.5 1.0
OD2 A:ASP1041 4.9 21.2 1.0
C A:GLU905 4.9 30.4 1.0

Fluorine binding site 2 out of 2 in 6dbm

Go back to Fluorine Binding Sites List in 6dbm
Fluorine binding site 2 out of 2 in the TYK2 with Compound 23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of TYK2 with Compound 23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:22.0
occ:1.00
F2 A:G4J4000 0.0 22.0 1.0
C18 A:G4J4000 1.4 22.9 1.0
F1 A:G4J4000 2.2 26.1 1.0
C17 A:G4J4000 2.4 21.1 1.0
C16 A:G4J4000 2.4 20.4 1.0
H21 A:G4J4000 2.7 25.3 0.0
O1 A:G4J4000 2.8 20.7 1.0
CA A:GLU905 2.9 28.8 1.0
C15 A:G4J4000 2.9 21.9 1.0
O A:GLY904 3.1 27.0 1.0
N A:GLU905 3.2 24.8 1.0
C A:GLU905 3.3 30.4 1.0
C A:GLY904 3.3 26.4 1.0
H3 A:G4J4000 3.3 24.5 0.0
H20 A:G4J4000 3.4 25.3 0.0
O A:GLY909 3.4 33.4 1.0
N A:GLY906 3.4 34.4 1.0
CG2 A:VAL911 3.4 18.4 1.0
N A:VAL911 3.8 21.6 1.0
CA A:LYS910 3.9 29.1 1.0
C A:LYS910 4.0 21.1 1.0
C A:GLY909 4.0 27.2 1.0
CB A:VAL911 4.1 24.2 1.0
CB A:GLU905 4.1 37.1 1.0
N7 A:G4J4000 4.1 15.9 1.0
O A:GLU905 4.1 31.8 1.0
N A:LYS910 4.3 31.8 1.0
CA A:GLY904 4.4 21.2 1.0
CA A:GLY906 4.5 35.4 1.0
CA A:VAL911 4.6 18.4 1.0
O A:GLY906 4.6 42.2 1.0
O A:LYS910 4.8 20.5 1.0
H2 A:G4J4000 4.9 18.7 0.0

Reference:

A.Fensome, C.M.Ambler, E.Arnold, M.E.Banker, M.F.Brown, J.Chrencik, J.D.Clark, M.E.Dowty, I.V.Efremov, A.Flick, B.S.Gerstenberger, A.Gopalsamy, M.M.Hayward, M.Hegen, B.D.Hollingshead, J.Jussif, J.D.Knafels, D.C.Limburg, D.Lin, T.H.Lin, B.S.Pierce, E.Saiah, R.Sharma, P.T.Symanowicz, J.B.Telliez, J.I.Trujillo, F.F.Vajdos, F.Vincent, Z.K.Wan, L.Xing, X.Yang, X.Yang, L.Zhang. Dual Inhibition of TYK2 and JAK1 For the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-Methyl-1 H-Pyrazol-4-Yl)Amino)Pyrimidin-4-Yl)-3, 8-Diazabicyclo[3.2.1]Octan-8-Yl)Methanone (Pf-06700841). J. Med. Chem. V. 61 8597 2018.
ISSN: ISSN 1520-4804
PubMed: 30113844
DOI: 10.1021/ACS.JMEDCHEM.8B00917
Page generated: Thu Aug 1 18:53:08 2024

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