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Fluorine in PDB 3pjc: Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family

Enzymatic activity of Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family

All present enzymatic activity of Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family, PDB code: 3pjc was solved by G.A.Tavares, G.Thoma, H.-G.Zerwes, M.Kroemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.87 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.722, 71.991, 107.800, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family (pdb code 3pjc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family, PDB code: 3pjc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3pjc

Go back to Fluorine Binding Sites List in 3pjc
Fluorine binding site 1 out of 3 in the Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family


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 JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:26.8
occ:1.00
F1 A:PJC800 0.0 26.8 1.0
C2 A:PJC800 1.4 24.8 1.0
F3 A:PJC800 2.2 20.2 1.0
F4 A:PJC800 2.2 29.0 1.0
C5 A:PJC800 2.4 23.8 1.0
O A:HOH6 3.1 28.7 1.0
O33 A:PJC800 3.1 19.8 1.0
C10 A:PJC800 3.1 20.8 1.0
O A:HOH45 3.2 24.1 1.0
C6 A:PJC800 3.4 22.4 1.0
CG A:MET902 3.5 23.9 1.0
C32 A:PJC800 3.7 18.3 1.0
C27 A:PJC800 3.9 16.2 1.0
CD2 A:LEU900 4.0 29.0 1.0
CB A:LYS855 4.3 24.7 1.0
N9 A:PJC800 4.4 19.7 1.0
CB A:MET902 4.4 21.8 1.0
O A:HOH13 4.5 20.7 1.0
CD A:LYS855 4.5 23.0 1.0
N7 A:PJC800 4.6 23.2 1.0
SD A:MET902 4.6 27.2 1.0
CE A:MET902 4.9 23.3 1.0
N30 A:PJC800 4.9 20.7 1.0
CG A:LYS855 4.9 25.0 1.0
C8 A:PJC800 5.0 22.8 1.0
CG A:LEU900 5.0 27.3 1.0

Fluorine binding site 2 out of 3 in 3pjc

Go back to Fluorine Binding Sites List in 3pjc
Fluorine binding site 2 out of 3 in the Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family


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 JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:20.2
occ:1.00
F3 A:PJC800 0.0 20.2 1.0
C2 A:PJC800 1.4 24.8 1.0
F4 A:PJC800 2.2 29.0 1.0
F1 A:PJC800 2.2 26.8 1.0
C5 A:PJC800 2.4 23.8 1.0
C27 A:PJC800 2.9 16.2 1.0
C6 A:PJC800 2.9 22.4 1.0
C32 A:PJC800 3.0 18.3 1.0
O33 A:PJC800 3.1 19.8 1.0
CG1 A:VAL836 3.4 20.3 1.0
C10 A:PJC800 3.6 20.8 1.0
CB A:ALA853 3.6 24.7 1.0
C28 A:PJC800 3.6 18.0 1.0
N30 A:PJC800 3.8 20.7 1.0
CG A:MET902 4.0 23.9 1.0
C29 A:PJC800 4.2 21.4 1.0
N7 A:PJC800 4.2 23.2 1.0
CB A:MET902 4.2 21.8 1.0
CG2 A:VAL836 4.4 21.4 1.0
C A:ALA853 4.4 27.3 1.0
C42 A:PJC800 4.5 17.3 1.0
O A:ALA853 4.5 26.8 1.0
CB A:LYS855 4.5 24.7 1.0
O A:HOH6 4.5 28.7 1.0
CB A:VAL836 4.6 22.0 1.0
C35 A:PJC800 4.6 16.8 1.0
CA A:ALA853 4.6 24.4 1.0
N9 A:PJC800 4.7 19.7 1.0
C41 A:PJC800 4.8 16.0 1.0
N A:VAL854 4.9 24.0 1.0
N A:LYS855 4.9 23.9 1.0
C8 A:PJC800 5.0 22.8 1.0

Fluorine binding site 3 out of 3 in 3pjc

Go back to Fluorine Binding Sites List in 3pjc
Fluorine binding site 3 out of 3 in the Crystal Structure of JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family


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 JAK3 Complexed with A Potent Atp Site Inhibitor Showing High Selectivity Within the Janus Kinase Family within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:29.0
occ:1.00
F4 A:PJC800 0.0 29.0 1.0
C2 A:PJC800 1.4 24.8 1.0
F3 A:PJC800 2.2 20.2 1.0
F1 A:PJC800 2.2 26.8 1.0
C5 A:PJC800 2.3 23.8 1.0
C10 A:PJC800 2.7 20.8 1.0
CG2 A:VAL836 3.2 21.4 1.0
CB A:LYS855 3.2 24.7 1.0
C6 A:PJC800 3.6 22.4 1.0
CG1 A:VAL836 3.6 20.3 1.0
CG A:LYS855 3.7 25.0 1.0
CD A:LYS855 3.8 23.0 1.0
N9 A:PJC800 4.0 19.7 1.0
CB A:VAL836 4.0 22.0 1.0
CA A:LYS855 4.2 24.1 1.0
O A:HOH13 4.2 20.7 1.0
O A:PHE833 4.3 29.1 1.0
C27 A:PJC800 4.4 16.2 1.0
O A:HOH45 4.4 24.1 1.0
N7 A:PJC800 4.6 23.2 1.0
N A:LYS855 4.6 23.9 1.0
O33 A:PJC800 4.6 19.8 1.0
C42 A:PJC800 4.7 17.3 1.0
C8 A:PJC800 4.8 22.8 1.0
C32 A:PJC800 4.8 18.3 1.0
O A:HOH6 4.8 28.7 1.0

Reference:

G.Thoma, F.Nuninger, R.Falchetto, E.Hermes, G.A.Tavares, E.Vangrevelinghe, H.G.Zerwes. Identification of A Potent Janus Kinase 3 Inhibitor with High Selectivity Within the Janus Kinase Family. J.Med.Chem. V. 54 284 2011.
ISSN: ISSN 0022-2623
PubMed: 21155605
DOI: 10.1021/JM101157Q
Page generated: Sun Dec 13 11:53:12 2020

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