Fluorine in PDB 8bxc: Crystal Structure of JAK2 JH1 in Complex with Itacitinib
Enzymatic activity of Crystal Structure of JAK2 JH1 in Complex with Itacitinib
All present enzymatic activity of Crystal Structure of JAK2 JH1 in Complex with Itacitinib:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of JAK2 JH1 in Complex with Itacitinib, PDB code: 8bxc
was solved by
T.Haikarainen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
79.59 /
1.90
|
|
Space group
|
I 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
99.444,
68.947,
109.888,
90,
99.57,
90
|
|
R / Rfree (%)
|
18.4 /
21.2
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
(pdb code 8bxc). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of JAK2 JH1 in Complex with Itacitinib, PDB code: 8bxc:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 1 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 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 JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1201
b:35.0
occ:1.00
|
F37
|
A:S4R1201
|
0.0
|
35.0
|
1.0
|
|
C36
|
A:S4R1201
|
1.3
|
36.2
|
1.0
|
|
F39
|
A:S4R1201
|
2.2
|
35.7
|
1.0
|
|
F38
|
A:S4R1201
|
2.2
|
38.1
|
1.0
|
|
HZ3
|
A:LYS882
|
2.3
|
24.4
|
1.0
|
|
C32
|
A:S4R1201
|
2.4
|
37.0
|
1.0
|
|
HA3
|
A:GLY996
|
2.7
|
28.4
|
1.0
|
|
F40
|
A:S4R1201
|
3.0
|
30.0
|
1.0
|
|
NZ
|
A:LYS882
|
3.0
|
20.3
|
1.0
|
|
C31
|
A:S4R1201
|
3.1
|
33.4
|
1.0
|
|
O
|
A:HOH1316
|
3.2
|
25.0
|
1.0
|
|
HZ2
|
A:LYS882
|
3.2
|
24.4
|
1.0
|
|
OE1
|
A:GLU898
|
3.2
|
22.4
|
1.0
|
|
HA2
|
A:GLY996
|
3.2
|
28.4
|
1.0
|
|
HE2
|
A:LYS882
|
3.3
|
26.3
|
1.0
|
|
O
|
A:HOH1393
|
3.3
|
23.6
|
1.0
|
|
CA
|
A:GLY996
|
3.4
|
23.6
|
1.0
|
|
N33
|
A:S4R1201
|
3.4
|
39.0
|
1.0
|
|
CE
|
A:LYS882
|
3.6
|
21.9
|
1.0
|
|
HZ1
|
A:LYS882
|
3.7
|
24.4
|
1.0
|
|
HE3
|
A:LYS882
|
3.8
|
26.3
|
1.0
|
|
O
|
A:GLY996
|
4.0
|
20.9
|
1.0
|
|
C
|
A:GLY996
|
4.1
|
23.9
|
1.0
|
|
CD
|
A:GLU898
|
4.2
|
20.2
|
1.0
|
|
O
|
A:HOH1370
|
4.4
|
26.7
|
1.0
|
|
C30
|
A:S4R1201
|
4.4
|
32.5
|
1.0
|
|
OE2
|
A:GLU898
|
4.4
|
20.1
|
1.0
|
|
H041
|
A:S4R1201
|
4.4
|
34.4
|
1.0
|
|
N
|
A:GLY996
|
4.5
|
18.4
|
1.0
|
|
H
|
A:GLY996
|
4.6
|
22.1
|
1.0
|
|
C34
|
A:S4R1201
|
4.6
|
36.7
|
1.0
|
|
HD1
|
A:PHE895
|
4.7
|
26.9
|
1.0
|
|
HD23
|
A:LEU884
|
4.7
|
31.2
|
1.0
|
|
H051
|
A:S4R1201
|
4.8
|
23.8
|
1.0
|
|
HD23
|
A:LEU997
|
4.8
|
32.4
|
1.0
|
|
HD21
|
A:LEU884
|
4.8
|
31.2
|
1.0
|
|
HD22
|
A:LEU884
|
4.9
|
31.2
|
1.0
|
|
OD2
|
A:ASP994
|
4.9
|
19.9
|
1.0
|
|
HA3
|
A:GLY861
|
5.0
|
30.5
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 2 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 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 JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1201
b:38.1
occ:1.00
|
F38
|
A:S4R1201
|
0.0
|
38.1
|
1.0
|
|
C36
|
A:S4R1201
|
1.3
|
36.2
|
1.0
|
|
F37
|
A:S4R1201
|
2.2
|
35.0
|
1.0
|
|
F39
|
A:S4R1201
|
2.2
|
35.7
|
1.0
|
|
C32
|
A:S4R1201
|
2.4
|
37.0
|
1.0
|
|
N33
|
A:S4R1201
|
2.7
|
39.0
|
1.0
|
|
O
|
A:HOH1393
|
2.9
|
23.6
|
1.0
|
|
O
|
A:HOH1370
|
3.0
|
26.7
|
1.0
|
|
O
|
A:GLY996
|
3.7
|
20.9
|
1.0
|
|
C31
|
A:S4R1201
|
3.7
|
33.4
|
1.0
|
|
HA3
|
A:GLY996
|
3.9
|
28.4
|
1.0
|
|
C34
|
A:S4R1201
|
4.1
|
36.7
|
1.0
|
|
HD23
|
A:LEU997
|
4.1
|
32.4
|
1.0
|
|
F40
|
A:S4R1201
|
4.2
|
30.0
|
1.0
|
|
HA2
|
A:GLY996
|
4.3
|
28.4
|
1.0
|
|
C
|
A:GLY996
|
4.4
|
23.9
|
1.0
|
|
CA
|
A:GLY996
|
4.4
|
23.6
|
1.0
|
|
HZ3
|
A:LYS882
|
4.5
|
24.4
|
1.0
|
|
HB3
|
A:PHE860
|
4.5
|
38.7
|
1.0
|
|
OE1
|
A:GLU898
|
4.5
|
22.4
|
1.0
|
|
HD22
|
A:LEU884
|
4.6
|
31.2
|
1.0
|
|
O
|
A:HOH1316
|
4.6
|
25.0
|
1.0
|
|
HD21
|
A:LEU884
|
4.7
|
31.2
|
1.0
|
|
HB2
|
A:PHE860
|
4.7
|
38.7
|
1.0
|
|
H341
|
A:S4R1201
|
4.7
|
44.1
|
1.0
|
|
HB3
|
A:ASP894
|
4.8
|
41.7
|
1.0
|
|
HD21
|
A:LEU997
|
4.9
|
32.4
|
1.0
|
|
C30
|
A:S4R1201
|
4.9
|
32.5
|
1.0
|
|
CD2
|
A:LEU997
|
4.9
|
27.0
|
1.0
|
|
HB2
|
A:ASP894
|
5.0
|
41.7
|
1.0
|
|
C35
|
A:S4R1201
|
5.0
|
35.2
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 3 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 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 JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1201
b:35.7
occ:1.00
|
F39
|
A:S4R1201
|
0.0
|
35.7
|
1.0
|
|
C36
|
A:S4R1201
|
1.3
|
36.2
|
1.0
|
|
F37
|
A:S4R1201
|
2.2
|
35.0
|
1.0
|
|
F38
|
A:S4R1201
|
2.2
|
38.1
|
1.0
|
|
C32
|
A:S4R1201
|
2.4
|
37.0
|
1.0
|
|
F40
|
A:S4R1201
|
2.8
|
30.0
|
1.0
|
|
HD22
|
A:LEU884
|
3.0
|
31.2
|
1.0
|
|
C31
|
A:S4R1201
|
3.0
|
33.4
|
1.0
|
|
HD23
|
A:LEU884
|
3.3
|
31.2
|
1.0
|
|
O
|
A:PHE860
|
3.3
|
28.5
|
1.0
|
|
O
|
A:HOH1370
|
3.4
|
26.7
|
1.0
|
|
CD2
|
A:LEU884
|
3.4
|
26.0
|
1.0
|
|
HD21
|
A:LEU884
|
3.4
|
31.2
|
1.0
|
|
N33
|
A:S4R1201
|
3.5
|
39.0
|
1.0
|
|
HB3
|
A:PHE860
|
3.6
|
38.7
|
1.0
|
|
HE2
|
A:LYS882
|
3.8
|
26.3
|
1.0
|
|
HZ3
|
A:LYS882
|
3.9
|
24.4
|
1.0
|
|
O
|
A:HOH1393
|
4.0
|
23.6
|
1.0
|
|
HB2
|
A:PHE860
|
4.0
|
38.7
|
1.0
|
|
C
|
A:PHE860
|
4.1
|
30.7
|
1.0
|
|
HA3
|
A:GLY861
|
4.1
|
30.5
|
1.0
|
|
CB
|
A:PHE860
|
4.3
|
32.2
|
1.0
|
|
C30
|
A:S4R1201
|
4.3
|
32.5
|
1.0
|
|
HE3
|
A:LYS882
|
4.3
|
26.3
|
1.0
|
|
CE
|
A:LYS882
|
4.4
|
21.9
|
1.0
|
|
HA
|
A:LEU884
|
4.4
|
25.2
|
1.0
|
|
NZ
|
A:LYS882
|
4.5
|
20.3
|
1.0
|
|
OE1
|
A:GLU898
|
4.6
|
22.4
|
1.0
|
|
HA2
|
A:GLY861
|
4.6
|
30.5
|
1.0
|
|
C34
|
A:S4R1201
|
4.6
|
36.7
|
1.0
|
|
CA
|
A:GLY861
|
4.7
|
25.4
|
1.0
|
|
N
|
A:GLY861
|
4.7
|
29.6
|
1.0
|
|
HA3
|
A:GLY996
|
4.8
|
28.4
|
1.0
|
|
HZ2
|
A:LYS882
|
4.8
|
24.4
|
1.0
|
|
O
|
A:HOH1316
|
4.8
|
25.0
|
1.0
|
|
CA
|
A:PHE860
|
4.9
|
29.4
|
1.0
|
|
CG
|
A:LEU884
|
4.9
|
25.4
|
1.0
|
|
HD1
|
A:PHE895
|
4.9
|
26.9
|
1.0
|
|
C35
|
A:S4R1201
|
5.0
|
35.2
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 4 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1201
b:30.0
occ:1.00
|
F40
|
A:S4R1201
|
0.0
|
30.0
|
1.0
|
|
C31
|
A:S4R1201
|
1.3
|
33.4
|
1.0
|
|
HA3
|
A:GLY861
|
2.3
|
30.5
|
1.0
|
|
C32
|
A:S4R1201
|
2.4
|
37.0
|
1.0
|
|
C30
|
A:S4R1201
|
2.4
|
32.5
|
1.0
|
|
F39
|
A:S4R1201
|
2.8
|
35.7
|
1.0
|
|
H051
|
A:S4R1201
|
2.8
|
23.8
|
1.0
|
|
C36
|
A:S4R1201
|
2.9
|
36.2
|
1.0
|
|
C28
|
A:S4R1201
|
3.0
|
32.7
|
1.0
|
|
H041
|
A:S4R1201
|
3.0
|
34.4
|
1.0
|
|
F37
|
A:S4R1201
|
3.0
|
35.0
|
1.0
|
|
HE3
|
A:LYS882
|
3.1
|
26.3
|
1.0
|
|
HZ3
|
A:LYS882
|
3.1
|
24.4
|
1.0
|
|
CA
|
A:GLY861
|
3.1
|
25.4
|
1.0
|
|
N
|
A:GLY861
|
3.3
|
29.6
|
1.0
|
|
N03
|
A:S4R1201
|
3.4
|
26.9
|
1.0
|
|
C04
|
A:S4R1201
|
3.5
|
28.7
|
1.0
|
|
C
|
A:PHE860
|
3.5
|
30.7
|
1.0
|
|
O
|
A:PHE860
|
3.5
|
28.5
|
1.0
|
|
C05
|
A:S4R1201
|
3.6
|
19.9
|
1.0
|
|
O
|
A:HOH1316
|
3.6
|
25.0
|
1.0
|
|
CE
|
A:LYS882
|
3.6
|
21.9
|
1.0
|
|
N33
|
A:S4R1201
|
3.7
|
39.0
|
1.0
|
|
HA2
|
A:GLY861
|
3.7
|
30.5
|
1.0
|
|
HE2
|
A:LYS882
|
3.7
|
26.3
|
1.0
|
|
C35
|
A:S4R1201
|
3.7
|
35.2
|
1.0
|
|
H
|
A:GLY861
|
3.7
|
35.6
|
1.0
|
|
NZ
|
A:LYS882
|
3.7
|
20.3
|
1.0
|
|
HB2
|
A:PHE860
|
3.8
|
38.7
|
1.0
|
|
O29
|
A:S4R1201
|
3.8
|
29.9
|
1.0
|
|
HZ1
|
A:LYS882
|
4.1
|
24.4
|
1.0
|
|
H052
|
A:S4R1201
|
4.1
|
23.8
|
1.0
|
|
C34
|
A:S4R1201
|
4.1
|
36.7
|
1.0
|
|
F38
|
A:S4R1201
|
4.2
|
38.1
|
1.0
|
|
C
|
A:GLY861
|
4.2
|
24.6
|
1.0
|
|
HB3
|
A:PHE860
|
4.3
|
38.7
|
1.0
|
|
CB
|
A:PHE860
|
4.4
|
32.2
|
1.0
|
|
CA
|
A:PHE860
|
4.5
|
29.4
|
1.0
|
|
HZ2
|
A:LYS882
|
4.5
|
24.4
|
1.0
|
|
H011
|
A:S4R1201
|
4.5
|
32.3
|
1.0
|
|
H042
|
A:S4R1201
|
4.5
|
34.4
|
1.0
|
|
H
|
A:PHE860
|
4.5
|
36.4
|
1.0
|
|
C02
|
A:S4R1201
|
4.6
|
26.6
|
1.0
|
|
H351
|
A:S4R1201
|
4.7
|
42.3
|
1.0
|
|
O
|
A:GLY861
|
4.8
|
26.6
|
1.0
|
|
C06
|
A:S4R1201
|
4.8
|
20.7
|
1.0
|
|
HD23
|
A:LEU884
|
4.8
|
31.2
|
1.0
|
|
H
|
A:SER862
|
4.9
|
28.2
|
1.0
|
|
C01
|
A:S4R1201
|
4.9
|
26.9
|
1.0
|
|
N
|
A:SER862
|
4.9
|
23.5
|
1.0
|
|
HA3
|
A:GLY996
|
4.9
|
28.4
|
1.0
|
|
N
|
A:PHE860
|
5.0
|
30.3
|
1.0
|
|
HD22
|
A:LEU884
|
5.0
|
31.2
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 5 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1202
b:54.8
occ:1.00
|
F37
|
B:S4R1202
|
0.0
|
54.8
|
1.0
|
|
C36
|
B:S4R1202
|
1.3
|
69.0
|
1.0
|
|
F38
|
B:S4R1202
|
2.2
|
66.0
|
1.0
|
|
F39
|
B:S4R1202
|
2.2
|
63.6
|
1.0
|
|
F40
|
B:S4R1202
|
2.3
|
47.0
|
1.0
|
|
C32
|
B:S4R1202
|
2.4
|
61.5
|
1.0
|
|
C31
|
B:S4R1202
|
2.7
|
50.7
|
1.0
|
|
HD22
|
B:LEU884
|
3.3
|
34.0
|
1.0
|
|
HD23
|
B:LEU884
|
3.3
|
34.0
|
1.0
|
|
HD21
|
B:LEU884
|
3.4
|
34.0
|
1.0
|
|
O
|
B:HOH1324
|
3.5
|
36.1
|
1.0
|
|
CD2
|
B:LEU884
|
3.5
|
28.3
|
1.0
|
|
HE2
|
B:LYS882
|
3.6
|
21.4
|
1.0
|
|
N33
|
B:S4R1202
|
3.7
|
64.0
|
1.0
|
|
HZ2
|
B:LYS882
|
3.9
|
26.4
|
1.0
|
|
HB3
|
B:PHE860
|
4.1
|
44.5
|
1.0
|
|
O
|
B:PHE860
|
4.1
|
26.9
|
1.0
|
|
HA3
|
B:GLY861
|
4.1
|
32.4
|
1.0
|
|
O
|
B:HOH1314
|
4.2
|
32.9
|
1.0
|
|
C30
|
B:S4R1202
|
4.2
|
45.4
|
1.0
|
|
H042
|
B:S4R1202
|
4.2
|
45.5
|
1.0
|
|
CE
|
B:LYS882
|
4.3
|
17.8
|
1.0
|
|
HB2
|
B:PHE860
|
4.4
|
44.5
|
1.0
|
|
H041
|
B:S4R1202
|
4.5
|
45.5
|
1.0
|
|
NZ
|
B:LYS882
|
4.5
|
21.9
|
1.0
|
|
HE3
|
B:LYS882
|
4.5
|
21.4
|
1.0
|
|
OE1
|
B:GLU898
|
4.5
|
20.8
|
1.0
|
|
HZ1
|
B:LYS882
|
4.6
|
26.4
|
1.0
|
|
C
|
B:PHE860
|
4.7
|
27.4
|
1.0
|
|
CB
|
B:PHE860
|
4.7
|
37.0
|
1.0
|
|
HA
|
B:LEU884
|
4.7
|
23.6
|
1.0
|
|
C34
|
B:S4R1202
|
4.8
|
52.3
|
1.0
|
|
C04
|
B:S4R1202
|
4.9
|
37.9
|
1.0
|
|
CA
|
B:GLY861
|
4.9
|
27.0
|
1.0
|
|
HB2
|
B:PHE895
|
4.9
|
29.4
|
1.0
|
|
HD1
|
B:PHE895
|
4.9
|
25.2
|
1.0
|
|
HB3
|
B:HIS891
|
5.0
|
36.8
|
1.0
|
|
C35
|
B:S4R1202
|
5.0
|
46.3
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 6 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1202
b:66.0
occ:1.00
|
F38
|
B:S4R1202
|
0.0
|
66.0
|
1.0
|
|
C36
|
B:S4R1202
|
1.3
|
69.0
|
1.0
|
|
F37
|
B:S4R1202
|
2.2
|
54.8
|
1.0
|
|
F39
|
B:S4R1202
|
2.2
|
63.6
|
1.0
|
|
C32
|
B:S4R1202
|
2.5
|
61.5
|
1.0
|
|
O
|
B:HOH1314
|
2.7
|
32.9
|
1.0
|
|
N33
|
B:S4R1202
|
3.0
|
64.0
|
1.0
|
|
O
|
B:HOH1324
|
3.1
|
36.1
|
1.0
|
|
C31
|
B:S4R1202
|
3.6
|
50.7
|
1.0
|
|
HA3
|
B:GLY996
|
3.7
|
29.7
|
1.0
|
|
O
|
B:GLY996
|
3.8
|
22.5
|
1.0
|
|
F40
|
B:S4R1202
|
3.9
|
47.0
|
1.0
|
|
OE1
|
B:GLU898
|
3.9
|
20.8
|
1.0
|
|
HA2
|
B:GLY996
|
3.9
|
29.7
|
1.0
|
|
HZ2
|
B:LYS882
|
4.0
|
26.4
|
1.0
|
|
CA
|
B:GLY996
|
4.1
|
24.7
|
1.0
|
|
C34
|
B:S4R1202
|
4.3
|
52.3
|
1.0
|
|
C
|
B:GLY996
|
4.4
|
21.8
|
1.0
|
|
O
|
B:HOH1341
|
4.4
|
30.9
|
1.0
|
|
HD23
|
B:LEU997
|
4.6
|
32.1
|
1.0
|
|
HE2
|
B:LYS882
|
4.6
|
21.4
|
1.0
|
|
HZ1
|
B:LYS882
|
4.6
|
26.4
|
1.0
|
|
NZ
|
B:LYS882
|
4.7
|
21.9
|
1.0
|
|
HB3
|
B:ASP894
|
4.7
|
38.1
|
1.0
|
|
HD21
|
B:LEU884
|
4.7
|
34.0
|
1.0
|
|
C30
|
B:S4R1202
|
4.8
|
45.4
|
1.0
|
|
H042
|
B:S4R1202
|
4.8
|
45.5
|
1.0
|
|
HB2
|
B:ASP894
|
4.9
|
38.1
|
1.0
|
|
HA
|
B:PHE895
|
5.0
|
25.4
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 7 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1202
b:63.6
occ:1.00
|
F39
|
B:S4R1202
|
0.0
|
63.6
|
1.0
|
|
C36
|
B:S4R1202
|
1.3
|
69.0
|
1.0
|
|
F37
|
B:S4R1202
|
2.2
|
54.8
|
1.0
|
|
F38
|
B:S4R1202
|
2.2
|
66.0
|
1.0
|
|
C32
|
B:S4R1202
|
2.4
|
61.5
|
1.0
|
|
O
|
B:HOH1324
|
2.6
|
36.1
|
1.0
|
|
N33
|
B:S4R1202
|
3.0
|
64.0
|
1.0
|
|
HB3
|
B:PHE860
|
3.5
|
44.5
|
1.0
|
|
C31
|
B:S4R1202
|
3.5
|
50.7
|
1.0
|
|
F40
|
B:S4R1202
|
3.8
|
47.0
|
1.0
|
|
HB3
|
B:HIS891
|
3.8
|
36.8
|
1.0
|
|
HD22
|
B:LEU884
|
3.8
|
34.0
|
1.0
|
|
HD21
|
B:LEU884
|
4.0
|
34.0
|
1.0
|
|
HB2
|
B:PHE860
|
4.1
|
44.5
|
1.0
|
|
HD2
|
B:PHE860
|
4.1
|
72.4
|
1.0
|
|
CB
|
B:PHE860
|
4.2
|
37.0
|
1.0
|
|
O
|
B:HOH1314
|
4.3
|
32.9
|
1.0
|
|
C34
|
B:S4R1202
|
4.3
|
52.3
|
1.0
|
|
CG
|
B:HIS891
|
4.3
|
33.8
|
1.0
|
|
CD2
|
B:LEU884
|
4.3
|
28.3
|
1.0
|
|
CB
|
B:HIS891
|
4.5
|
30.7
|
1.0
|
|
HA
|
B:HIS891
|
4.5
|
31.8
|
1.0
|
|
CD2
|
B:HIS891
|
4.6
|
37.6
|
1.0
|
|
ND1
|
B:HIS891
|
4.6
|
42.4
|
1.0
|
|
HD23
|
B:LEU884
|
4.6
|
34.0
|
1.0
|
|
O
|
B:PHE860
|
4.6
|
26.9
|
1.0
|
|
CD2
|
B:PHE860
|
4.7
|
60.3
|
1.0
|
|
HB2
|
B:ASP894
|
4.7
|
38.1
|
1.0
|
|
C30
|
B:S4R1202
|
4.7
|
45.4
|
1.0
|
|
HD2
|
B:HIS891
|
4.8
|
45.2
|
1.0
|
|
CG
|
B:PHE860
|
4.8
|
53.2
|
1.0
|
|
O
|
B:HOH1338
|
4.9
|
29.9
|
1.0
|
|
O
|
B:HIS891
|
4.9
|
22.8
|
1.0
|
|
NE2
|
B:HIS891
|
5.0
|
43.0
|
1.0
|
|
CE1
|
B:HIS891
|
5.0
|
44.7
|
1.0
|
|
CA
|
B:HIS891
|
5.0
|
26.5
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 8bxc
Go back to
Fluorine Binding Sites List in 8bxc
Fluorine binding site 8 out
of 8 in the Crystal Structure of JAK2 JH1 in Complex with Itacitinib
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of JAK2 JH1 in Complex with Itacitinib within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1202
b:47.0
occ:1.00
|
F40
|
B:S4R1202
|
0.0
|
47.0
|
1.0
|
|
C31
|
B:S4R1202
|
1.3
|
50.7
|
1.0
|
|
F37
|
B:S4R1202
|
2.3
|
54.8
|
1.0
|
|
C32
|
B:S4R1202
|
2.4
|
61.5
|
1.0
|
|
C30
|
B:S4R1202
|
2.4
|
45.4
|
1.0
|
|
HA3
|
B:GLY861
|
2.6
|
32.4
|
1.0
|
|
H042
|
B:S4R1202
|
2.7
|
45.5
|
1.0
|
|
H041
|
B:S4R1202
|
2.8
|
45.5
|
1.0
|
|
C36
|
B:S4R1202
|
2.9
|
69.0
|
1.0
|
|
C28
|
B:S4R1202
|
2.9
|
37.0
|
1.0
|
|
C04
|
B:S4R1202
|
3.0
|
37.9
|
1.0
|
|
N03
|
B:S4R1202
|
3.1
|
40.1
|
1.0
|
|
HB2
|
B:PHE860
|
3.3
|
44.5
|
1.0
|
|
CA
|
B:GLY861
|
3.4
|
27.0
|
1.0
|
|
N
|
B:GLY861
|
3.5
|
30.8
|
1.0
|
|
C
|
B:PHE860
|
3.6
|
27.4
|
1.0
|
|
O
|
B:PHE860
|
3.6
|
26.9
|
1.0
|
|
N33
|
B:S4R1202
|
3.6
|
64.0
|
1.0
|
|
C35
|
B:S4R1202
|
3.7
|
46.3
|
1.0
|
|
F39
|
B:S4R1202
|
3.8
|
63.6
|
1.0
|
|
HE2
|
B:LYS882
|
3.8
|
21.4
|
1.0
|
|
HB3
|
B:PHE860
|
3.8
|
44.5
|
1.0
|
|
O29
|
B:S4R1202
|
3.8
|
36.8
|
1.0
|
|
F38
|
B:S4R1202
|
3.9
|
66.0
|
1.0
|
|
HE3
|
B:LYS882
|
3.9
|
21.4
|
1.0
|
|
HZ2
|
B:LYS882
|
3.9
|
26.4
|
1.0
|
|
H
|
B:GLY861
|
3.9
|
37.0
|
1.0
|
|
HA2
|
B:GLY861
|
3.9
|
32.4
|
1.0
|
|
CB
|
B:PHE860
|
4.0
|
37.0
|
1.0
|
|
C34
|
B:S4R1202
|
4.1
|
52.3
|
1.0
|
|
CE
|
B:LYS882
|
4.2
|
17.8
|
1.0
|
|
C02
|
B:S4R1202
|
4.4
|
37.5
|
1.0
|
|
CA
|
B:PHE860
|
4.4
|
32.6
|
1.0
|
|
C
|
B:GLY861
|
4.4
|
28.4
|
1.0
|
|
H022
|
B:S4R1202
|
4.4
|
45.0
|
1.0
|
|
HD22
|
B:LEU884
|
4.4
|
34.0
|
1.0
|
|
HD23
|
B:LEU884
|
4.4
|
34.0
|
1.0
|
|
C05
|
B:S4R1202
|
4.5
|
21.6
|
1.0
|
|
NZ
|
B:LYS882
|
4.6
|
21.9
|
1.0
|
|
O
|
B:HOH1341
|
4.6
|
30.9
|
1.0
|
|
H
|
B:PHE860
|
4.7
|
37.4
|
1.0
|
|
H351
|
B:S4R1202
|
4.7
|
55.6
|
1.0
|
|
H021
|
B:S4R1202
|
4.8
|
45.0
|
1.0
|
|
HA
|
B:LEU884
|
4.8
|
23.6
|
1.0
|
|
CD2
|
B:LEU884
|
4.8
|
28.3
|
1.0
|
|
H
|
B:SER862
|
4.9
|
28.3
|
1.0
|
|
O
|
B:GLY861
|
4.9
|
24.6
|
1.0
|
|
H051
|
B:S4R1202
|
5.0
|
26.0
|
1.0
|
|
Reference:
Y.Miao,
O.Silvennoinen,
T.Haikarainen.
Structural Basis For JAK2 Inhibition By Clinical Stage Inhibitors To Be Published.
Page generated: Fri Aug 2 16:58:50 2024
|
