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Fluorine in PDB 2xa4: Inhibitors of JAK2 Kinase Domain

Enzymatic activity of Inhibitors of JAK2 Kinase Domain

All present enzymatic activity of Inhibitors of JAK2 Kinase Domain:
2.7.1.112; 2.7.10.2;

Protein crystallography data

The structure of Inhibitors of JAK2 Kinase Domain, PDB code: 2xa4 was solved by J.Read, I.Green, H.Pollard, T.Howard, R.Mott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.33 / 2.04
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 43.854, 126.741, 134.342, 90.00, 97.04, 90.00
R / Rfree (%) 19.7 / 24.5

Other elements in 2xa4:

The structure of Inhibitors of JAK2 Kinase Domain also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Inhibitors of JAK2 Kinase Domain (pdb code 2xa4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Inhibitors of JAK2 Kinase Domain, PDB code: 2xa4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2xa4

Go back to Fluorine Binding Sites List in 2xa4
Fluorine binding site 1 out of 2 in the Inhibitors of JAK2 Kinase Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibitors of JAK2 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2131

b:36.5
occ:1.00
F23 A:AZ52131 0.0 36.5 1.0
C20 A:AZ52131 1.3 35.0 1.0
C19 A:AZ52131 2.4 34.8 1.0
C21 A:AZ52131 2.4 35.1 1.0
O A:ASN981 3.2 27.4 1.0
C A:ASN981 3.2 27.8 1.0
CA A:ASN981 3.4 28.2 1.0
C A:GLY993 3.5 30.4 1.0
CA A:GLY993 3.6 30.0 1.0
CG A:LEU983 3.6 25.1 1.0
N18 A:AZ52131 3.6 31.9 1.0
N22 A:AZ52131 3.6 33.0 1.0
O A:GLY993 3.7 29.8 1.0
O A:ARG980 3.8 28.1 1.0
N A:ASP994 3.9 31.8 1.0
N A:ILE982 3.9 27.5 1.0
C17 A:AZ52131 4.0 33.9 1.0
CD2 A:LEU983 4.0 25.6 1.0
CD1 A:LEU983 4.1 26.6 1.0
CB A:ASP994 4.1 33.4 1.0
N A:GLY993 4.2 29.2 1.0
C A:ILE982 4.3 27.2 1.0
N A:ASN981 4.4 28.4 1.0
N A:LEU983 4.4 26.6 1.0
CB A:ASN981 4.4 28.4 1.0
OD1 A:ASN981 4.4 31.8 1.0
O A:ILE982 4.5 25.9 1.0
O A:HOH2072 4.5 56.6 1.0
CA A:ILE982 4.5 27.4 1.0
C A:ARG980 4.5 28.6 1.0
CA A:ASP994 4.6 32.7 1.0
CB A:LEU983 4.7 26.7 1.0
CG A:ASN981 5.0 29.3 1.0
CA A:LEU983 5.0 26.3 1.0

Fluorine binding site 2 out of 2 in 2xa4

Go back to Fluorine Binding Sites List in 2xa4
Fluorine binding site 2 out of 2 in the Inhibitors of JAK2 Kinase Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inhibitors of JAK2 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2132

b:39.1
occ:1.00
F23 B:AZ52132 0.0 39.1 1.0
C20 B:AZ52132 1.3 37.4 1.0
C21 B:AZ52132 2.4 35.7 1.0
C19 B:AZ52132 2.4 38.2 1.0
C B:ASN981 3.2 23.7 1.0
O B:ASN981 3.3 23.1 1.0
CA B:ASN981 3.3 24.0 1.0
N22 B:AZ52132 3.6 35.4 1.0
N18 B:AZ52132 3.6 36.4 1.0
O B:ARG980 3.6 25.1 1.0
C B:GLY993 3.6 28.7 1.0
CG B:LEU983 3.6 23.8 1.0
CA B:GLY993 3.7 27.8 1.0
N B:ILE982 3.8 23.9 1.0
O B:GLY993 3.9 29.9 1.0
N B:ASP994 4.0 29.1 1.0
C17 B:AZ52132 4.0 36.3 1.0
CD1 B:LEU983 4.1 22.0 1.0
CD2 B:LEU983 4.1 24.4 1.0
N B:GLY993 4.2 26.5 1.0
C B:ILE982 4.2 24.1 1.0
CB B:ASP994 4.2 29.7 1.0
N B:ASN981 4.3 24.5 1.0
C B:ARG980 4.4 24.7 1.0
CA B:ILE982 4.4 24.0 1.0
O B:ILE982 4.4 23.9 1.0
CB B:ASN981 4.4 23.8 1.0
N B:LEU983 4.5 24.1 1.0
CA B:ASP994 4.7 29.4 1.0
OD1 B:ASN981 4.7 25.0 1.0
CB B:LEU983 4.8 23.8 1.0

Reference:

S.Ioannidis, M.L.Lamb, T.Wang, L.Almeida, M.H.Block, A.M.Davies, B.Peng, M.Su, H.Zhang, E.Hoffmann, C.Rivard, I.Green, T.Howard, H.Pollard, J.Read, M.Alimzhanov, G.Bebernitz, K.Bell, M.Ye, D.Huszar, M.Zinda. Discovery of 5-Chloro-N2-[(1S)-1-(5-Fluoropyrimidin-2-Yl) Ethyl]-N4-(5-Methyl-1H-Pyrazol-3-Yl)Pyrimidine-2,4-Diamine (AZD1480) As A Novel Inhibitor of the Jak/Stat Pathway J.Med.Chem. V. 54 262 2011.
ISSN: ISSN 0022-2623
PubMed: 21138246
DOI: 10.1021/JM1011319
Page generated: Wed Jul 31 16:36:46 2024

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