Atomistry » Fluorine » PDB 6vkc-6w29 » 6vni
Atomistry »
  Fluorine »
    PDB 6vkc-6w29 »
      6vni »

Fluorine in PDB 6vni: JAK2 JH1 in Complex with PN3-115

Enzymatic activity of JAK2 JH1 in Complex with PN3-115

All present enzymatic activity of JAK2 JH1 in Complex with PN3-115:
2.7.10.2;

Protein crystallography data

The structure of JAK2 JH1 in Complex with PN3-115, PDB code: 6vni was solved by R.R.Davis, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.07 / 2.10
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 112.618, 112.618, 70.782, 90, 90, 90
R / Rfree (%) 21.3 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the JAK2 JH1 in Complex with PN3-115 (pdb code 6vni). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the JAK2 JH1 in Complex with PN3-115, PDB code: 6vni:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 1 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:54.0
occ:1.00
 F10 B:R611201 0.0 54.0 1.0
C09 B:R611201 1.4 42.1 1.0
C08 B:R611201 2.4 44.5 1.0
C11 B:R611201 2.4 36.5 1.0
C05 B:R611201 2.8 58.5 1.0
O B:LEU855 3.1 50.3 1.0
C20 B:R611201 3.2 54.9 1.0
O B:HOH1351 3.2 47.8 1.0
O B:HOH1405 3.4 57.3 1.0
C19 B:R611201 3.6 57.6 1.0
C12 B:R611201 3.6 41.3 1.0
C37 B:R611201 3.6 42.4 1.0
C04 B:R611201 3.7 66.2 1.0
C B:LEU855 3.7 48.5 1.0
C06 B:R611201 3.8 52.2 1.0
CB B:LEU855 3.8 38.3 1.0
O B:HOH1403 4.0 55.1 1.0
CA B:LEU855 4.1 46.0 1.0
C36 B:R611201 4.1 43.3 1.0
C21 B:R611201 4.4 63.5 1.0
C03 B:R611201 4.4 75.1 1.0
CD2 B:LEU855 4.5 44.6 1.0
CG B:LEU855 4.7 41.7 1.0
F22 B:R611201 4.7 65.1 1.0
N B:GLY856 4.7 48.7 1.0
C07 B:R611201 4.7 67.4 1.0
F38 B:R611201 4.8 47.4 1.0
CA B:GLY935 4.8 41.6 1.0
N15 B:R611201 4.8 37.3 1.0
N13 B:R611201 4.9 43.4 1.0
N02 B:R611201 4.9 83.2 1.0
C18 B:R611201 4.9 49.9 1.0

Fluorine binding site 2 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 2 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:65.1
occ:1.00
 F22 B:R611201 0.0 65.1 1.0
C21 B:R611201 1.4 63.5 1.0
C20 B:R611201 2.4 54.9 1.0
C23 B:R611201 2.4 57.3 1.0
N25 B:R611201 2.8 73.1 1.0
CA B:GLY856 3.1 56.1 1.0
O31 B:R611201 3.2 89.6 1.0
S29 B:R611201 3.4 101.9 1.0
C28 B:R611201 3.5 79.0 1.0
C19 B:R611201 3.6 57.6 1.0
C24 B:R611201 3.6 48.9 1.0
C B:GLY856 3.7 63.6 1.0
C27 B:R611201 3.7 66.8 1.0
C26 B:R611201 3.9 68.6 1.0
N B:GLY856 3.9 48.7 1.0
N B:LYS857 4.0 63.2 1.0
C18 B:R611201 4.1 49.9 1.0
O B:HOH1403 4.2 55.1 1.0
O B:GLY856 4.3 50.4 1.0
O B:LEU855 4.3 50.3 1.0
O B:HOH1405 4.3 57.3 1.0
C B:LEU855 4.4 48.5 1.0
F10 B:R611201 4.7 54.0 1.0
O30 B:R611201 4.8 77.8 1.0

Fluorine binding site 3 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 3 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1201

b:47.4
occ:1.00
 F38 B:R611201 0.0 47.4 1.0
C37 B:R611201 1.4 42.4 1.0
C36 B:R611201 2.4 43.3 1.0
C08 B:R611201 2.4 44.5 1.0
C05 B:R611201 3.0 58.5 1.0
O B:HOH1309 3.0 58.0 1.0
C06 B:R611201 3.0 52.2 1.0
C04 B:R611201 3.2 66.2 1.0
C12 B:R611201 3.7 41.3 1.0
C09 B:R611201 3.7 42.1 1.0
O B:PRO933 4.0 37.0 1.0
OH B:TYR931 4.1 40.5 1.0
C11 B:R611201 4.2 36.5 1.0
CA B:GLY935 4.2 41.6 1.0
N B:GLY935 4.2 37.0 1.0
C07 B:R611201 4.4 67.4 1.0
CD2 B:LEU855 4.6 44.6 1.0
C03 B:R611201 4.6 75.1 1.0
C B:TYR934 4.7 36.3 1.0
C B:PRO933 4.7 38.2 1.0
F10 B:R611201 4.8 54.0 1.0
N13 B:R611201 4.8 43.4 1.0
N02 B:R611201 5.0 83.2 1.0

Fluorine binding site 4 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 4 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:58.4
occ:1.00
 F10 A:R611201 0.0 58.4 1.0
C09 A:R611201 1.4 58.8 1.0
C11 A:R611201 2.4 54.5 1.0
C08 A:R611201 2.4 60.6 1.0
C05 A:R611201 3.0 69.2 1.0
O A:LEU855 3.1 53.5 1.0
C04 A:R611201 3.1 66.8 1.0
O A:HOH1359 3.2 57.6 1.0
C06 A:R611201 3.2 78.7 1.0
C20 A:R611201 3.5 52.8 1.0
C12 A:R611201 3.7 48.2 1.0
C37 A:R611201 3.7 59.5 1.0
C03 A:R611201 3.9 87.9 1.0
C19 A:R611201 3.9 63.4 1.0
C A:LEU855 4.0 59.5 1.0
C36 A:R611201 4.1 54.0 1.0
C07 A:R611201 4.3 72.4 1.0
CB A:LEU855 4.4 44.2 1.0
CA A:GLY935 4.5 43.1 1.0
CA A:LEU855 4.5 55.9 1.0
C21 A:R611201 4.6 64.8 1.0
N02 A:R611201 4.7 81.9 1.0
F38 A:R611201 4.8 63.0 1.0
CD2 A:LEU855 4.9 45.4 1.0
F22 A:R611201 4.9 72.7 1.0
N A:SER936 4.9 32.7 1.0
N13 A:R611201 4.9 44.4 1.0

Fluorine binding site 5 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 5 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:72.7
occ:1.00
 F22 A:R611201 0.0 72.7 1.0
C21 A:R611201 1.4 64.8 1.0
C23 A:R611201 2.4 68.3 1.0
C20 A:R611201 2.4 52.8 1.0
N25 A:R611201 2.8 78.1 1.0
CA A:GLY856 3.0 52.8 1.0
O31 A:R611201 3.5 99.2 1.0
S29 A:R611201 3.6 97.1 1.0
C26 A:R611201 3.6 62.4 1.0
C19 A:R611201 3.6 63.4 1.0
C24 A:R611201 3.6 46.4 1.0
C A:GLY856 3.7 62.4 1.0
N A:LYS857 3.8 72.2 1.0
N A:GLY856 3.9 53.1 1.0
O A:LEU855 4.0 53.5 1.0
C18 A:R611201 4.1 47.5 1.0
O30 A:R611201 4.2 76.3 1.0
C A:LEU855 4.3 59.5 1.0
O A:LYS857 4.4 69.3 1.0
O A:GLY856 4.4 57.8 1.0
O A:HOH1332 4.6 48.7 1.0
C A:LYS857 4.6 83.3 1.0
CA A:LYS857 4.8 74.2 1.0
F10 A:R611201 4.9 58.4 1.0
C27 A:R611201 5.0 64.0 1.0

Fluorine binding site 6 out of 6 in 6vni

Go back to Fluorine Binding Sites List in 6vni
Fluorine binding site 6 out of 6 in the JAK2 JH1 in Complex with PN3-115


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of JAK2 JH1 in Complex with PN3-115 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:63.0
occ:1.00
 F38 A:R611201 0.0 63.0 1.0
C37 A:R611201 1.4 59.5 1.0
C36 A:R611201 2.4 54.0 1.0
C08 A:R611201 2.4 60.6 1.0
C05 A:R611201 2.8 69.2 1.0
O A:PRO933 3.4 47.4 1.0
C06 A:R611201 3.6 78.7 1.0
C12 A:R611201 3.6 48.2 1.0
C09 A:R611201 3.7 58.8 1.0
OH A:TYR931 3.7 57.4 1.0
C04 A:R611201 3.9 66.8 1.0
C11 A:R611201 4.1 54.5 1.0
N A:GLY935 4.2 39.4 1.0
C A:PRO933 4.3 38.7 1.0
CA A:GLY935 4.4 43.1 1.0
C A:TYR934 4.6 36.3 1.0
CZ A:TYR931 4.7 45.5 1.0
CD2 A:LEU855 4.7 45.4 1.0
N13 A:R611201 4.8 44.4 1.0
C07 A:R611201 4.8 72.4 1.0
F10 A:R611201 4.8 58.4 1.0
N A:TYR934 4.9 42.1 1.0
CA A:TYR934 4.9 40.8 1.0
CE1 A:TYR931 5.0 47.8 1.0

Reference:

R.R.Davis, H.R.Lawrence, G.W.Reuther, N.J.Lawrence, E.Schonbrunn. Increasing and Stabilizing Recombinant JAK2 Kinase Expression in Mammalian Cells Using Potent Small Molecule Inhibitors To Be Published.
Page generated: Tue Jul 15 16:44:42 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy