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Chlorine 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:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 2xa4

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitors of JAK2 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2131

b:35.5
occ:1.00
CL2 A:AZ52131 0.0 35.5 1.0
C9 A:AZ52131 1.7 31.5 1.0
C10 A:AZ52131 2.7 32.5 1.0
C8 A:AZ52131 2.7 31.4 1.0
N7 A:AZ52131 3.0 28.4 1.0
O A:LEU932 3.2 29.8 1.0
OH A:TYR931 3.4 25.0 1.0
N A:GLY935 3.4 31.8 1.0
CA A:GLY935 3.5 31.1 1.0
CE1 A:TYR931 3.5 24.9 1.0
O A:HOH2042 3.6 34.0 1.0
CZ A:TYR931 3.7 24.9 1.0
O A:PRO933 3.8 30.7 1.0
N13 A:AZ52131 3.9 32.1 1.0
N11 A:AZ52131 3.9 33.8 1.0
O A:HOH2044 3.9 25.1 1.0
C A:PRO933 4.0 30.8 1.0
C4 A:AZ52131 4.3 30.0 1.0
C A:LEU932 4.3 29.5 1.0
CA A:PRO933 4.3 30.3 1.0
C12 A:AZ52131 4.4 33.2 1.0
O A:HOH2010 4.4 43.6 1.0
C A:TYR934 4.5 32.2 1.0
N A:TYR934 4.5 31.1 1.0
CD2 A:LEU855 4.5 29.6 1.0
CD1 A:TYR931 4.5 25.7 1.0
O A:HOH2022 4.6 49.6 1.0
C A:GLY935 4.8 31.1 1.0
CE2 A:TYR931 4.8 24.9 1.0
N A:PRO933 4.9 29.8 1.0
O A:HOH2019 4.9 39.6 1.0
N5 A:AZ52131 5.0 28.6 1.0
CA A:TYR934 5.0 32.2 1.0

Chlorine binding site 2 out of 2 in 2xa4

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitors of JAK2 Kinase Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2132

b:43.3
occ:1.00
CL2 B:AZ52132 0.0 43.3 1.0
C9 B:AZ52132 1.7 35.7 1.0
C10 B:AZ52132 2.7 36.2 1.0
C8 B:AZ52132 2.7 35.0 1.0
N7 B:AZ52132 3.0 33.2 1.0
O B:LEU932 3.2 28.0 1.0
N B:GLY935 3.3 30.9 1.0
O B:HOH2031 3.4 33.3 1.0
CA B:GLY935 3.4 30.9 1.0
OH B:TYR931 3.6 26.6 1.0
CE1 B:TYR931 3.6 27.0 1.0
CZ B:TYR931 3.9 27.0 1.0
N13 B:AZ52132 3.9 34.9 1.0
O B:HOH2033 3.9 23.6 1.0
N11 B:AZ52132 4.0 35.5 1.0
O B:PRO933 4.0 29.0 1.0
C B:PRO933 4.0 29.0 1.0
C B:LEU932 4.3 27.5 1.0
CA B:PRO933 4.3 28.4 1.0
C4 B:AZ52132 4.4 34.5 1.0
CD2 B:LEU855 4.4 35.1 1.0
C B:TYR934 4.4 31.1 1.0
C12 B:AZ52132 4.4 34.9 1.0
N B:TYR934 4.4 30.3 1.0
CD1 B:TYR931 4.6 26.2 1.0
C B:GLY935 4.8 30.8 1.0
N B:PRO933 4.8 28.1 1.0
O B:HOH2009 4.9 36.6 1.0
CA B:TYR934 4.9 30.9 1.0
CE2 B:TYR931 5.0 27.4 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: Sat Dec 12 09:25:19 2020

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