Fluorine in PDB 8b8u: Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
Enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
All present enzymatic activity of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3, PDB code: 8b8u
was solved by
T.Haikarainen,
O.Silvennoinen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
41.19 /
1.50
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
46.276,
56.804,
60.656,
89.97,
79.14,
71.39
|
|
R / Rfree (%)
|
22.2 /
25.9
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
(pdb code 8b8u). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3, PDB code: 8b8u:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 1 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:19.3
occ:1.00
|
FAR
|
A:T7I902
|
0.0
|
19.3
|
1.0
|
|
CAQ
|
A:T7I902
|
1.3
|
18.3
|
1.0
|
|
FAT
|
A:T7I902
|
2.2
|
18.9
|
1.0
|
|
FAS
|
A:T7I902
|
2.2
|
17.8
|
1.0
|
|
CAO
|
A:T7I902
|
2.4
|
18.5
|
1.0
|
|
HAV
|
A:T7I902
|
2.4
|
23.2
|
1.0
|
|
HD21
|
A:LEU680
|
3.1
|
22.6
|
1.0
|
|
HD11
|
A:LEU680
|
3.1
|
24.9
|
1.0
|
|
CAV
|
A:T7I902
|
3.2
|
19.3
|
1.0
|
|
CAN
|
A:T7I902
|
3.2
|
17.4
|
1.0
|
|
NAP
|
A:T7I902
|
3.3
|
17.9
|
1.0
|
|
HAP
|
A:T7I902
|
3.4
|
21.4
|
1.0
|
|
HB3
|
A:SER698
|
3.5
|
20.8
|
1.0
|
|
HA
|
A:ASN678
|
3.5
|
20.9
|
1.0
|
|
CAU
|
A:T7I902
|
3.5
|
18.8
|
1.0
|
|
HB2
|
A:SER698
|
3.7
|
20.8
|
1.0
|
|
OG
|
A:SER698
|
3.7
|
23.0
|
1.0
|
|
O
|
A:HOH1013
|
3.8
|
31.6
|
1.0
|
|
CB
|
A:SER698
|
3.8
|
17.3
|
1.0
|
|
CD2
|
A:LEU680
|
4.0
|
18.9
|
1.0
|
|
HG
|
A:SER698
|
4.0
|
27.6
|
1.0
|
|
CD1
|
A:LEU680
|
4.0
|
20.8
|
1.0
|
|
OD1
|
A:ASN678
|
4.1
|
26.5
|
1.0
|
|
O
|
A:LYS677
|
4.2
|
17.5
|
1.0
|
|
HG
|
A:LEU680
|
4.2
|
21.6
|
1.0
|
|
NAK
|
A:T7I902
|
4.3
|
18.8
|
1.0
|
|
CAW
|
A:T7I902
|
4.3
|
20.7
|
1.0
|
|
CAL
|
A:T7I902
|
4.3
|
18.2
|
1.0
|
|
CG
|
A:LEU680
|
4.4
|
18.0
|
1.0
|
|
HE22
|
A:GLN626
|
4.4
|
15.6
|
0.4
|
|
HD13
|
A:LEU680
|
4.4
|
24.9
|
1.0
|
|
HD23
|
A:LEU680
|
4.4
|
22.6
|
1.0
|
|
CA
|
A:ASN678
|
4.5
|
17.4
|
1.0
|
|
HG
|
A:SER633
|
4.5
|
23.3
|
1.0
|
|
HAW
|
A:T7I902
|
4.5
|
24.8
|
1.0
|
|
HD22
|
A:LEU680
|
4.6
|
22.6
|
1.0
|
|
HD12
|
A:LEU680
|
4.6
|
24.9
|
1.0
|
|
HD3
|
A:LYS581
|
4.7
|
28.8
|
1.0
|
|
HE21
|
A:GLN626
|
4.7
|
15.6
|
0.4
|
|
HD11
|
A:LEU579
|
4.8
|
21.4
|
1.0
|
|
O
|
A:ASN678
|
4.8
|
17.5
|
1.0
|
|
CAZ
|
A:T7I902
|
4.8
|
18.5
|
1.0
|
|
NE2
|
A:GLN626
|
4.8
|
13.0
|
0.4
|
|
C
|
A:ASN678
|
5.0
|
17.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 2 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:17.8
occ:1.00
|
FAS
|
A:T7I902
|
0.0
|
17.8
|
1.0
|
|
CAQ
|
A:T7I902
|
1.4
|
18.3
|
1.0
|
|
FAR
|
A:T7I902
|
2.2
|
19.3
|
1.0
|
|
FAT
|
A:T7I902
|
2.3
|
18.9
|
1.0
|
|
CAO
|
A:T7I902
|
2.4
|
18.5
|
1.0
|
|
HD12
|
A:ILE559
|
3.0
|
28.1
|
1.0
|
|
CAN
|
A:T7I902
|
3.0
|
17.4
|
1.0
|
|
CAU
|
A:T7I902
|
3.1
|
18.8
|
1.0
|
|
HAV
|
A:T7I902
|
3.1
|
23.2
|
1.0
|
|
CAV
|
A:T7I902
|
3.2
|
19.3
|
1.0
|
|
HG21
|
A:ILE559
|
3.2
|
19.0
|
1.0
|
|
HD11
|
A:LEU579
|
3.3
|
21.4
|
1.0
|
|
HD3
|
A:LYS581
|
3.4
|
28.8
|
1.0
|
|
NAP
|
A:T7I902
|
3.4
|
17.9
|
1.0
|
|
HG13
|
A:ILE559
|
3.6
|
25.2
|
1.0
|
|
CD1
|
A:ILE559
|
3.8
|
23.4
|
1.0
|
|
HAP
|
A:T7I902
|
3.9
|
21.4
|
1.0
|
|
CAZ
|
A:T7I902
|
3.9
|
18.5
|
1.0
|
|
HG23
|
A:ILE559
|
4.0
|
19.0
|
1.0
|
|
HD11
|
A:ILE559
|
4.0
|
28.1
|
1.0
|
|
CG2
|
A:ILE559
|
4.0
|
15.9
|
1.0
|
|
HD2
|
A:LYS581
|
4.0
|
28.8
|
1.0
|
|
CD
|
A:LYS581
|
4.1
|
23.9
|
1.0
|
|
HD21
|
A:LEU579
|
4.1
|
22.1
|
1.0
|
|
CG1
|
A:ILE559
|
4.1
|
21.0
|
1.0
|
|
CAW
|
A:T7I902
|
4.1
|
20.7
|
1.0
|
|
HG2
|
A:LYS581
|
4.2
|
24.7
|
1.0
|
|
CAL
|
A:T7I902
|
4.2
|
18.2
|
1.0
|
|
CD1
|
A:LEU579
|
4.2
|
17.9
|
1.0
|
|
O
|
A:HOH1013
|
4.3
|
31.6
|
1.0
|
|
HG
|
A:LEU579
|
4.3
|
21.8
|
1.0
|
|
HAZ
|
A:T7I902
|
4.4
|
22.2
|
1.0
|
|
NAK
|
A:T7I902
|
4.4
|
18.8
|
1.0
|
|
HD13
|
A:ILE559
|
4.5
|
28.1
|
1.0
|
|
HD21
|
A:LEU680
|
4.6
|
22.6
|
1.0
|
|
HD11
|
A:LEU680
|
4.6
|
24.9
|
1.0
|
|
HAW
|
A:T7I902
|
4.7
|
24.8
|
1.0
|
|
HD13
|
A:LEU579
|
4.7
|
21.4
|
1.0
|
|
CG
|
A:LYS581
|
4.7
|
20.6
|
1.0
|
|
CB
|
A:ILE559
|
4.7
|
16.3
|
1.0
|
|
CG
|
A:LEU579
|
4.7
|
18.2
|
1.0
|
|
HE22
|
A:GLN626
|
4.7
|
15.6
|
0.4
|
|
CAY
|
A:T7I902
|
4.7
|
19.2
|
1.0
|
|
OG
|
A:SER698
|
4.7
|
23.0
|
1.0
|
|
HG22
|
A:ILE559
|
4.7
|
19.0
|
1.0
|
|
HD12
|
A:LEU579
|
4.8
|
21.4
|
1.0
|
|
HZ2
|
A:LYS581
|
4.8
|
35.4
|
1.0
|
|
CAX
|
A:T7I902
|
4.8
|
21.3
|
1.0
|
|
CD2
|
A:LEU579
|
4.9
|
18.4
|
1.0
|
|
HG
|
A:SER698
|
4.9
|
27.6
|
1.0
|
|
HE21
|
A:GLN626
|
4.9
|
15.6
|
0.4
|
|
HG3
|
A:LYS581
|
5.0
|
24.7
|
1.0
|
|
HG12
|
A:ILE559
|
5.0
|
25.2
|
1.0
|
|
NE2
|
A:GLN626
|
5.0
|
13.0
|
0.4
|
|
Fluorine binding site 3 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 3 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:18.9
occ:1.00
|
FAT
|
A:T7I902
|
0.0
|
18.9
|
1.0
|
|
CAQ
|
A:T7I902
|
1.4
|
18.3
|
1.0
|
|
FAR
|
A:T7I902
|
2.2
|
19.3
|
1.0
|
|
FAS
|
A:T7I902
|
2.3
|
17.8
|
1.0
|
|
CAO
|
A:T7I902
|
2.4
|
18.5
|
1.0
|
|
HAP
|
A:T7I902
|
2.4
|
21.4
|
1.0
|
|
NAP
|
A:T7I902
|
2.6
|
17.9
|
1.0
|
|
HE22
|
A:GLN626
|
2.6
|
15.6
|
0.4
|
|
HE21
|
A:GLN626
|
2.8
|
15.6
|
0.4
|
|
NE2
|
A:GLN626
|
2.9
|
13.0
|
0.4
|
|
HD11
|
A:LEU680
|
3.0
|
24.9
|
1.0
|
|
OG
|
A:SER698
|
3.0
|
23.0
|
1.0
|
|
HD11
|
A:LEU579
|
3.0
|
21.4
|
1.0
|
|
HD3
|
A:LYS581
|
3.3
|
28.8
|
1.0
|
|
HG
|
A:LEU579
|
3.3
|
21.8
|
1.0
|
|
HG
|
A:SER698
|
3.5
|
27.6
|
1.0
|
|
O
|
A:HOH1018
|
3.5
|
17.2
|
1.0
|
|
HB2
|
A:SER698
|
3.5
|
20.8
|
1.0
|
|
CAN
|
A:T7I902
|
3.7
|
17.4
|
1.0
|
|
CB
|
A:SER698
|
3.7
|
17.3
|
1.0
|
|
CD1
|
A:LEU579
|
3.8
|
17.9
|
1.0
|
|
O
|
A:HOH1013
|
3.9
|
31.6
|
1.0
|
|
CD1
|
A:LEU680
|
3.9
|
20.8
|
1.0
|
|
HB3
|
A:SER698
|
3.9
|
20.8
|
1.0
|
|
NAK
|
A:T7I902
|
4.0
|
18.8
|
1.0
|
|
HD12
|
A:LEU579
|
4.0
|
21.4
|
1.0
|
|
CD
|
A:GLN626
|
4.0
|
16.2
|
0.4
|
|
HZ3
|
A:LYS581
|
4.0
|
35.4
|
1.0
|
|
CG
|
A:LEU579
|
4.0
|
18.2
|
1.0
|
|
HD13
|
A:LEU680
|
4.1
|
24.9
|
1.0
|
|
HD21
|
A:LEU680
|
4.1
|
22.6
|
1.0
|
|
HZ2
|
A:LYS581
|
4.2
|
35.4
|
1.0
|
|
HAV
|
A:T7I902
|
4.2
|
23.2
|
1.0
|
|
CD
|
A:LYS581
|
4.3
|
23.9
|
1.0
|
|
HD12
|
A:LEU680
|
4.3
|
24.9
|
1.0
|
|
HD21
|
A:LEU579
|
4.4
|
22.1
|
1.0
|
|
OE1
|
A:GLN626
|
4.5
|
21.3
|
0.6
|
|
CAU
|
A:T7I902
|
4.5
|
18.8
|
1.0
|
|
NZ
|
A:LYS581
|
4.5
|
29.5
|
1.0
|
|
CAL
|
A:T7I902
|
4.5
|
18.2
|
1.0
|
|
HD12
|
A:ILE559
|
4.6
|
28.1
|
1.0
|
|
HD13
|
A:LEU579
|
4.6
|
21.4
|
1.0
|
|
HD2
|
A:LYS581
|
4.6
|
28.8
|
1.0
|
|
OE1
|
A:GLN626
|
4.7
|
18.4
|
0.4
|
|
CAV
|
A:T7I902
|
4.7
|
19.3
|
1.0
|
|
HG21
|
A:ILE559
|
4.8
|
19.0
|
1.0
|
|
CD2
|
A:LEU579
|
4.8
|
18.4
|
1.0
|
|
HG2
|
A:GLN626
|
4.8
|
19.8
|
0.4
|
|
HG2
|
A:LYS581
|
4.9
|
24.7
|
1.0
|
|
CG
|
A:LEU680
|
4.9
|
18.0
|
1.0
|
|
CG
|
A:GLN626
|
4.9
|
16.5
|
0.4
|
|
HG3
|
A:GLN626
|
4.9
|
19.8
|
0.4
|
|
CD2
|
A:LEU680
|
4.9
|
18.9
|
1.0
|
|
HG3
|
A:LYS581
|
4.9
|
24.7
|
1.0
|
|
CAI
|
A:T7I902
|
5.0
|
17.9
|
1.0
|
|
HG11
|
A:VAL610
|
5.0
|
23.5
|
1.0
|
|
HG
|
A:LEU680
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 4 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F903
b:20.5
occ:1.00
|
FAR
|
B:T7I903
|
0.0
|
20.5
|
1.0
|
|
CAQ
|
B:T7I903
|
1.3
|
20.4
|
1.0
|
|
FAT
|
B:T7I903
|
2.2
|
21.2
|
1.0
|
|
FAS
|
B:T7I903
|
2.2
|
19.7
|
1.0
|
|
CAO
|
B:T7I903
|
2.4
|
19.0
|
1.0
|
|
HE2
|
B:LYS581
|
2.5
|
34.5
|
1.0
|
|
HD13
|
B:ILE559
|
2.9
|
24.3
|
0.7
|
|
HD12
|
B:ILE559
|
3.0
|
24.0
|
0.3
|
|
CAN
|
B:T7I903
|
3.0
|
16.4
|
1.0
|
|
HG21
|
B:ILE559
|
3.1
|
23.8
|
0.3
|
|
HAV
|
B:T7I903
|
3.1
|
22.1
|
1.0
|
|
CAU
|
B:T7I903
|
3.2
|
18.0
|
1.0
|
|
CAV
|
B:T7I903
|
3.3
|
18.4
|
1.0
|
|
HG21
|
B:ILE559
|
3.3
|
23.1
|
0.7
|
|
CE
|
B:LYS581
|
3.3
|
28.7
|
1.0
|
|
HD11
|
B:LEU579
|
3.3
|
22.8
|
1.0
|
|
HE3
|
B:LYS581
|
3.3
|
34.5
|
1.0
|
|
NAP
|
B:T7I903
|
3.4
|
18.1
|
1.0
|
|
HG12
|
B:ILE559
|
3.5
|
24.2
|
0.7
|
|
HZ1
|
B:LYS581
|
3.5
|
38.2
|
1.0
|
|
HD11
|
B:ILE559
|
3.5
|
24.3
|
0.7
|
|
CD1
|
B:ILE559
|
3.6
|
20.2
|
0.7
|
|
O
|
B:HOH1171
|
3.6
|
29.8
|
1.0
|
|
HAP
|
B:T7I903
|
3.7
|
21.7
|
1.0
|
|
HG13
|
B:ILE559
|
3.7
|
23.7
|
0.3
|
|
HG23
|
B:ILE559
|
3.8
|
23.8
|
0.3
|
|
NZ
|
B:LYS581
|
3.9
|
31.8
|
1.0
|
|
CD1
|
B:ILE559
|
3.9
|
20.0
|
0.3
|
|
CG2
|
B:ILE559
|
3.9
|
19.8
|
0.3
|
|
CG1
|
B:ILE559
|
4.0
|
20.2
|
0.7
|
|
O
|
B:HOH1014
|
4.0
|
30.1
|
1.0
|
|
CAZ
|
B:T7I903
|
4.1
|
18.7
|
1.0
|
|
CG2
|
B:ILE559
|
4.1
|
19.2
|
0.7
|
|
HD11
|
B:ILE559
|
4.2
|
24.0
|
0.3
|
|
HD21
|
B:LEU579
|
4.2
|
25.9
|
1.0
|
|
CAW
|
B:T7I903
|
4.2
|
19.9
|
1.0
|
|
HZ3
|
B:LYS581
|
4.2
|
38.2
|
1.0
|
|
HG23
|
B:ILE559
|
4.2
|
23.1
|
0.7
|
|
CD1
|
B:LEU579
|
4.2
|
19.0
|
1.0
|
|
CG1
|
B:ILE559
|
4.3
|
19.7
|
0.3
|
|
CAL
|
B:T7I903
|
4.3
|
17.5
|
1.0
|
|
HG2
|
B:LYS581
|
4.3
|
26.0
|
1.0
|
|
HG
|
B:LEU579
|
4.3
|
23.7
|
1.0
|
|
NAK
|
B:T7I903
|
4.4
|
19.4
|
1.0
|
|
HD12
|
B:ILE559
|
4.4
|
24.3
|
0.7
|
|
CD
|
B:LYS581
|
4.5
|
25.0
|
1.0
|
|
HAZ
|
B:T7I903
|
4.5
|
22.4
|
1.0
|
|
HG22
|
B:ILE559
|
4.6
|
23.8
|
0.3
|
|
HD13
|
B:ILE559
|
4.6
|
24.0
|
0.3
|
|
HZ2
|
B:LYS581
|
4.7
|
38.2
|
1.0
|
|
HAW
|
B:T7I903
|
4.7
|
23.9
|
1.0
|
|
CB
|
B:ILE559
|
4.7
|
18.5
|
0.7
|
|
HD21
|
B:LEU680
|
4.7
|
23.9
|
1.0
|
|
HD12
|
B:LEU579
|
4.7
|
22.8
|
1.0
|
|
HD3
|
B:LYS581
|
4.7
|
30.1
|
1.0
|
|
CB
|
B:ILE559
|
4.7
|
19.5
|
0.3
|
|
CG
|
B:LEU579
|
4.7
|
19.8
|
1.0
|
|
HD13
|
B:LEU579
|
4.7
|
22.8
|
1.0
|
|
HD11
|
B:LEU680
|
4.8
|
30.0
|
1.0
|
|
CG
|
B:LYS581
|
4.8
|
21.7
|
1.0
|
|
HG13
|
B:ILE559
|
4.8
|
24.2
|
0.7
|
|
HG3
|
B:LYS581
|
4.8
|
26.0
|
1.0
|
|
HG22
|
B:ILE559
|
4.8
|
23.1
|
0.7
|
|
CAY
|
B:T7I903
|
4.9
|
20.8
|
1.0
|
|
CAX
|
B:T7I903
|
4.9
|
20.9
|
1.0
|
|
CD2
|
B:LEU579
|
4.9
|
21.6
|
1.0
|
|
O
|
B:HOH1027
|
4.9
|
27.1
|
1.0
|
|
HB2
|
B:SER698
|
5.0
|
25.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 5 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F903
b:19.7
occ:1.00
|
FAS
|
B:T7I903
|
0.0
|
19.7
|
1.0
|
|
CAQ
|
B:T7I903
|
1.4
|
20.4
|
1.0
|
|
FAT
|
B:T7I903
|
2.2
|
21.2
|
1.0
|
|
FAR
|
B:T7I903
|
2.2
|
20.5
|
1.0
|
|
HAP
|
B:T7I903
|
2.3
|
21.7
|
1.0
|
|
CAO
|
B:T7I903
|
2.4
|
19.0
|
1.0
|
|
NAP
|
B:T7I903
|
2.6
|
18.1
|
1.0
|
|
HZ1
|
B:LYS581
|
2.7
|
38.2
|
1.0
|
|
HE3
|
B:LYS581
|
2.8
|
34.5
|
1.0
|
|
O
|
B:HOH1027
|
2.9
|
27.1
|
1.0
|
|
HD11
|
B:LEU579
|
3.1
|
22.8
|
1.0
|
|
HE2
|
B:LYS581
|
3.1
|
34.5
|
1.0
|
|
HD11
|
B:LEU680
|
3.1
|
30.0
|
1.0
|
|
CE
|
B:LYS581
|
3.2
|
28.7
|
1.0
|
|
HB2
|
B:SER698
|
3.3
|
25.5
|
1.0
|
|
NZ
|
B:LYS581
|
3.3
|
31.8
|
1.0
|
|
HG
|
B:LEU579
|
3.4
|
23.7
|
1.0
|
|
O
|
B:HOH1043
|
3.5
|
21.4
|
1.0
|
|
HB3
|
B:SER698
|
3.6
|
25.5
|
1.0
|
|
O
|
B:HOH1014
|
3.6
|
30.1
|
1.0
|
|
CAN
|
B:T7I903
|
3.7
|
16.4
|
1.0
|
|
CB
|
B:SER698
|
3.8
|
21.2
|
1.0
|
|
CD1
|
B:LEU579
|
3.8
|
19.0
|
1.0
|
|
HZ2
|
B:LYS581
|
3.8
|
38.2
|
1.0
|
|
HD12
|
B:LEU579
|
3.9
|
22.8
|
1.0
|
|
NAK
|
B:T7I903
|
4.0
|
19.4
|
1.0
|
|
HZ3
|
B:LYS581
|
4.0
|
38.2
|
1.0
|
|
CD1
|
B:LEU680
|
4.0
|
25.0
|
1.0
|
|
OG
|
B:SER698
|
4.0
|
27.7
|
1.0
|
|
CG
|
B:LEU579
|
4.1
|
19.8
|
1.0
|
|
HD21
|
B:LEU680
|
4.1
|
23.9
|
1.0
|
|
HAV
|
B:T7I903
|
4.2
|
22.1
|
1.0
|
|
HD13
|
B:LEU680
|
4.3
|
30.0
|
1.0
|
|
OE1
|
B:GLN626
|
4.3
|
31.8
|
1.0
|
|
HD21
|
B:LEU579
|
4.5
|
25.9
|
1.0
|
|
HD12
|
B:LEU680
|
4.5
|
30.0
|
1.0
|
|
CAU
|
B:T7I903
|
4.5
|
18.0
|
1.0
|
|
CAL
|
B:T7I903
|
4.5
|
17.5
|
1.0
|
|
HD13
|
B:LEU579
|
4.6
|
22.8
|
1.0
|
|
HG
|
B:SER698
|
4.7
|
33.3
|
1.0
|
|
CD
|
B:LYS581
|
4.7
|
25.0
|
1.0
|
|
HG21
|
B:ILE559
|
4.7
|
23.8
|
0.3
|
|
CAV
|
B:T7I903
|
4.7
|
18.4
|
1.0
|
|
HD12
|
B:ILE559
|
4.7
|
24.0
|
0.3
|
|
HG21
|
B:ILE559
|
4.8
|
23.1
|
0.7
|
|
O
|
B:HOH1171
|
4.8
|
29.8
|
1.0
|
|
CD2
|
B:LEU579
|
4.9
|
21.6
|
1.0
|
|
CD2
|
B:LEU680
|
4.9
|
19.9
|
1.0
|
|
CG
|
B:LEU680
|
4.9
|
19.6
|
1.0
|
|
HG
|
B:LEU680
|
4.9
|
23.6
|
1.0
|
|
HG3
|
B:LYS581
|
4.9
|
26.0
|
1.0
|
|
CAI
|
B:T7I903
|
5.0
|
19.5
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 8b8u
Go back to
Fluorine Binding Sites List in 8b8u
Fluorine binding site 6 out
of 6 in the Crystal Structure of JAK2 JH2-V617F in Complex with Hts-A3
 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 JH2-V617F in Complex with Hts-A3 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F903
b:21.2
occ:1.00
|
FAT
|
B:T7I903
|
0.0
|
21.2
|
1.0
|
|
CAQ
|
B:T7I903
|
1.4
|
20.4
|
1.0
|
|
FAS
|
B:T7I903
|
2.2
|
19.7
|
1.0
|
|
FAR
|
B:T7I903
|
2.2
|
20.5
|
1.0
|
|
HAV
|
B:T7I903
|
2.4
|
22.1
|
1.0
|
|
CAO
|
B:T7I903
|
2.4
|
19.0
|
1.0
|
|
HD21
|
B:LEU680
|
3.1
|
23.9
|
1.0
|
|
CAV
|
B:T7I903
|
3.2
|
18.4
|
1.0
|
|
CAN
|
B:T7I903
|
3.2
|
16.4
|
1.0
|
|
NAP
|
B:T7I903
|
3.3
|
18.1
|
1.0
|
|
HD11
|
B:LEU680
|
3.3
|
30.0
|
1.0
|
|
OG
|
B:SER698
|
3.4
|
27.7
|
1.0
|
|
O
|
B:HOH1014
|
3.4
|
30.1
|
1.0
|
|
HA
|
B:ASN678
|
3.4
|
21.7
|
1.0
|
|
CAU
|
B:T7I903
|
3.6
|
18.0
|
1.0
|
|
HB3
|
B:SER698
|
3.6
|
25.5
|
1.0
|
|
HAP
|
B:T7I903
|
3.6
|
21.7
|
1.0
|
|
HZ1
|
B:LYS581
|
3.7
|
38.2
|
1.0
|
|
HG
|
B:SER698
|
3.7
|
33.3
|
1.0
|
|
HB2
|
B:SER698
|
3.8
|
25.5
|
1.0
|
|
CB
|
B:SER698
|
3.8
|
21.2
|
1.0
|
|
HE2
|
B:LYS581
|
4.0
|
34.5
|
1.0
|
|
CD2
|
B:LEU680
|
4.0
|
19.9
|
1.0
|
|
O
|
B:LYS677
|
4.1
|
17.4
|
1.0
|
|
OD1
|
B:ASN678
|
4.2
|
25.1
|
1.0
|
|
CD1
|
B:LEU680
|
4.2
|
25.0
|
1.0
|
|
HG
|
B:LEU680
|
4.2
|
23.6
|
1.0
|
|
CAW
|
B:T7I903
|
4.3
|
19.9
|
1.0
|
|
NAK
|
B:T7I903
|
4.3
|
19.4
|
1.0
|
|
O
|
B:HOH1171
|
4.3
|
29.8
|
1.0
|
|
CAL
|
B:T7I903
|
4.3
|
17.5
|
1.0
|
|
CA
|
B:ASN678
|
4.4
|
18.1
|
1.0
|
|
HG
|
B:SER633
|
4.4
|
22.7
|
1.0
|
|
HD23
|
B:LEU680
|
4.4
|
23.9
|
1.0
|
|
CG
|
B:LEU680
|
4.4
|
19.6
|
1.0
|
|
NZ
|
B:LYS581
|
4.5
|
31.8
|
1.0
|
|
HE3
|
B:LYS581
|
4.5
|
34.5
|
1.0
|
|
CE
|
B:LYS581
|
4.5
|
28.7
|
1.0
|
|
HAW
|
B:T7I903
|
4.5
|
23.9
|
1.0
|
|
HD22
|
B:LEU680
|
4.7
|
23.9
|
1.0
|
|
HD13
|
B:LEU680
|
4.7
|
30.0
|
1.0
|
|
HD13
|
B:ILE559
|
4.7
|
24.3
|
0.7
|
|
HZ3
|
B:LYS581
|
4.7
|
38.2
|
1.0
|
|
HD11
|
B:LEU579
|
4.8
|
22.8
|
1.0
|
|
O
|
B:HOH1027
|
4.8
|
27.1
|
1.0
|
|
O
|
B:ASN678
|
4.8
|
17.7
|
1.0
|
|
HD12
|
B:LEU680
|
4.8
|
30.0
|
1.0
|
|
C
|
B:ASN678
|
4.9
|
16.6
|
1.0
|
|
CAZ
|
B:T7I903
|
4.9
|
18.7
|
1.0
|
|
HG2
|
B:LYS677
|
4.9
|
44.8
|
1.0
|
|
OG
|
B:SER633
|
5.0
|
18.9
|
1.0
|
|
CG
|
B:ASN678
|
5.0
|
21.8
|
1.0
|
|
Reference:
A.T.Virtanen,
T.Haikarainen,
P.Sampathkumar,
M.Palmroth,
S.Liukkonen,
J.Liu,
N.Nekhotiaeva,
S.R.Hubbard,
O.Silvennoinen.
Identification of Novel Small Molecule Ligands For JAK2 Pseudokinase Domain. Pharmaceuticals V. 16 2023.
ISSN: ESSN 1424-8247
PubMed: 36678572
DOI: 10.3390/PH16010075
Page generated: Fri Aug 2 16:45:05 2024
|
