Fluorine in PDB 7f7w: JAK2-JH2
Enzymatic activity of JAK2-JH2
All present enzymatic activity of JAK2-JH2:
2.7.10.2;
Protein crystallography data
The structure of JAK2-JH2, PDB code: 7f7w
was solved by
L.Niu,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
57.55 /
1.83
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
60.98,
57.77,
86.24,
90,
109.32,
90
|
R / Rfree (%)
|
20.7 /
23.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the JAK2-JH2
(pdb code 7f7w). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the
JAK2-JH2, PDB code: 7f7w:
Jump to Fluorine binding site number:
1;
2;
Fluorine binding site 1 out
of 2 in 7f7w
Go back to
Fluorine Binding Sites List in 7f7w
Fluorine binding site 1 out
of 2 in the JAK2-JH2
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of JAK2-JH2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:34.5
occ:1.00
|
F29
|
A:36H1000
|
0.0
|
34.5
|
1.0
|
C28
|
A:36H1000
|
1.3
|
28.8
|
1.0
|
C30
|
A:36H1000
|
2.3
|
28.1
|
1.0
|
C16
|
A:36H1000
|
2.4
|
35.1
|
1.0
|
H221
|
A:36H1000
|
2.4
|
52.1
|
1.0
|
H301
|
A:36H1000
|
2.5
|
33.7
|
1.0
|
H222
|
A:36H1000
|
2.8
|
52.1
|
1.0
|
C22
|
A:36H1000
|
2.9
|
43.4
|
1.0
|
N17
|
A:36H1000
|
2.9
|
38.7
|
1.0
|
O
|
A:HOH1170
|
3.0
|
33.3
|
1.0
|
HB3
|
A:LEU551
|
3.1
|
32.0
|
1.0
|
O
|
A:LEU551
|
3.2
|
28.0
|
1.0
|
HD11
|
A:ILE559
|
3.4
|
35.5
|
1.0
|
C15
|
A:36H1000
|
3.6
|
32.1
|
1.0
|
C13
|
A:36H1000
|
3.6
|
30.1
|
1.0
|
H
|
A:SER633
|
3.8
|
30.8
|
1.0
|
HD12
|
A:ILE559
|
3.8
|
35.5
|
1.0
|
HA3
|
A:GLY632
|
4.0
|
37.6
|
1.0
|
H051
|
A:36H1000
|
4.0
|
34.0
|
1.0
|
CB
|
A:LEU551
|
4.0
|
26.7
|
1.0
|
C14
|
A:36H1000
|
4.0
|
29.1
|
1.0
|
CD1
|
A:ILE559
|
4.1
|
29.6
|
1.0
|
C18
|
A:36H1000
|
4.1
|
45.8
|
1.0
|
H181
|
A:36H1000
|
4.1
|
55.0
|
1.0
|
HA2
|
A:GLY632
|
4.2
|
37.6
|
1.0
|
HD22
|
A:LEU551
|
4.2
|
39.5
|
1.0
|
C
|
A:LEU551
|
4.2
|
28.0
|
1.0
|
H033
|
A:36H1000
|
4.3
|
68.4
|
1.0
|
H032
|
A:36H1000
|
4.3
|
68.4
|
1.0
|
HB2
|
A:LEU551
|
4.3
|
32.0
|
1.0
|
HD13
|
A:LEU551
|
4.3
|
38.0
|
1.0
|
C21
|
A:36H1000
|
4.4
|
46.5
|
1.0
|
HD13
|
A:ILE559
|
4.4
|
35.5
|
1.0
|
H151
|
A:36H1000
|
4.5
|
38.6
|
1.0
|
N
|
A:SER633
|
4.5
|
25.7
|
1.0
|
CA
|
A:GLY632
|
4.5
|
31.3
|
1.0
|
HB2
|
A:SER633
|
4.6
|
33.6
|
1.0
|
CA
|
A:LEU551
|
4.6
|
29.1
|
1.0
|
OG
|
A:SER633
|
4.6
|
30.9
|
1.0
|
H182
|
A:36H1000
|
4.7
|
55.0
|
1.0
|
H212
|
A:36H1000
|
4.7
|
55.8
|
1.0
|
N10
|
A:36H1000
|
4.7
|
24.5
|
1.0
|
HA
|
A:LEU551
|
4.7
|
34.9
|
1.0
|
N12
|
A:36H1000
|
4.8
|
26.8
|
1.0
|
C3
|
A:36H1000
|
4.8
|
57.0
|
1.0
|
C5
|
A:36H1000
|
4.9
|
28.3
|
1.0
|
CG
|
A:LEU551
|
4.9
|
27.9
|
1.0
|
CD2
|
A:LEU551
|
5.0
|
32.9
|
1.0
|
H201
|
A:36H1000
|
5.0
|
76.0
|
1.0
|
H211
|
A:36H1000
|
5.0
|
55.8
|
1.0
|
|
Fluorine binding site 2 out
of 2 in 7f7w
Go back to
Fluorine Binding Sites List in 7f7w
Fluorine binding site 2 out
of 2 in the JAK2-JH2
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of JAK2-JH2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:36.3
occ:1.00
|
F29
|
B:36H1000
|
0.0
|
36.3
|
1.0
|
C28
|
B:36H1000
|
1.3
|
33.7
|
1.0
|
C30
|
B:36H1000
|
2.3
|
31.2
|
1.0
|
C16
|
B:36H1000
|
2.4
|
37.1
|
1.0
|
H301
|
B:36H1000
|
2.5
|
37.5
|
1.0
|
H221
|
B:36H1000
|
2.5
|
54.2
|
1.0
|
N17
|
B:36H1000
|
2.9
|
43.7
|
1.0
|
H222
|
B:36H1000
|
2.9
|
54.2
|
1.0
|
C22
|
B:36H1000
|
2.9
|
45.1
|
1.0
|
HB3
|
B:LEU551
|
3.1
|
35.1
|
1.0
|
O
|
B:HOH1185
|
3.2
|
34.8
|
1.0
|
O
|
B:HOH1160
|
3.3
|
49.6
|
1.0
|
O
|
B:LEU551
|
3.3
|
32.1
|
1.0
|
HD11
|
B:ILE559
|
3.4
|
35.6
|
1.0
|
C15
|
B:36H1000
|
3.6
|
32.7
|
1.0
|
C13
|
B:36H1000
|
3.6
|
30.6
|
1.0
|
H
|
B:SER633
|
3.8
|
31.8
|
1.0
|
HD12
|
B:ILE559
|
3.8
|
35.6
|
1.0
|
H051
|
B:36H1000
|
4.0
|
36.2
|
1.0
|
HA3
|
B:GLY632
|
4.0
|
37.7
|
1.0
|
CD1
|
B:ILE559
|
4.0
|
29.7
|
1.0
|
CB
|
B:LEU551
|
4.0
|
29.3
|
1.0
|
C14
|
B:36H1000
|
4.1
|
31.5
|
1.0
|
C18
|
B:36H1000
|
4.1
|
48.5
|
1.0
|
H181
|
B:36H1000
|
4.1
|
58.1
|
1.0
|
HA2
|
B:GLY632
|
4.2
|
37.7
|
1.0
|
HD13
|
B:LEU551
|
4.2
|
38.2
|
1.0
|
HD22
|
B:LEU551
|
4.3
|
43.6
|
1.0
|
C
|
B:LEU551
|
4.3
|
32.0
|
1.0
|
HB2
|
B:LEU551
|
4.4
|
35.1
|
1.0
|
H033
|
B:36H1000
|
4.4
|
79.9
|
1.0
|
C21
|
B:36H1000
|
4.4
|
51.3
|
1.0
|
HD13
|
B:ILE559
|
4.4
|
35.6
|
1.0
|
H151
|
B:36H1000
|
4.5
|
39.2
|
1.0
|
H032
|
B:36H1000
|
4.5
|
79.9
|
1.0
|
CA
|
B:GLY632
|
4.6
|
31.4
|
1.0
|
N
|
B:SER633
|
4.6
|
26.5
|
1.0
|
H182
|
B:36H1000
|
4.6
|
58.1
|
1.0
|
N10
|
B:36H1000
|
4.7
|
25.2
|
1.0
|
CA
|
B:LEU551
|
4.7
|
30.1
|
1.0
|
HB2
|
B:SER633
|
4.7
|
36.8
|
1.0
|
OG
|
B:SER633
|
4.7
|
31.1
|
1.0
|
N12
|
B:36H1000
|
4.7
|
32.9
|
1.0
|
H212
|
B:36H1000
|
4.8
|
61.5
|
1.0
|
HA
|
B:LEU551
|
4.8
|
36.2
|
1.0
|
CG
|
B:LEU551
|
4.9
|
30.5
|
1.0
|
H201
|
B:36H1000
|
4.9
|
72.4
|
1.0
|
C5
|
B:36H1000
|
4.9
|
30.1
|
1.0
|
CD1
|
B:LEU551
|
5.0
|
31.9
|
1.0
|
CD2
|
B:LEU551
|
5.0
|
36.4
|
1.0
|
|
Reference:
M.Hu,
T.Yang,
L.Yang,
L.Niu,
J.Zhu,
A.Zhao,
M.Shi,
X.Yuan,
M.Tang,
J.Yang,
H.Pei,
Z.Yang,
Q.Chen,
H.Ye,
T.Niu,
L.Chen.
Preclinical Studies of Flonoltinib Maleate, A Novel JAK2/FLT3 Inhibitor, in Treatment of JAK2 V617F -Induced Myeloproliferative Neoplasms. Blood Cancer J V. 12 37 2022.
ISSN: ISSN 2044-5385
PubMed: 35256594
DOI: 10.1038/S41408-022-00628-2
Page generated: Fri Aug 2 06:50:18 2024
|