Fluorine in PDB 6hd4: ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
Enzymatic activity of ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
All present enzymatic activity of ABL1 in Complex with Compound 7 and Imatinib (Sti-571):
2.7.10.2;
Protein crystallography data
The structure of ABL1 in Complex with Compound 7 and Imatinib (Sti-571), PDB code: 6hd4
was solved by
S.W.Cowan-Jacob,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
40.40 /
2.03
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.160,
65.025,
66.086,
73.00,
80.52,
84.88
|
|
R / Rfree (%)
|
18.1 /
22.3
|
Other elements in 6hd4:
The structure of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
(pdb code 6hd4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
ABL1 in Complex with Compound 7 and Imatinib (Sti-571), PDB code: 6hd4:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 1 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:18.6
occ:0.70
|
F1
|
A:FYW603
|
0.0
|
18.6
|
0.7
|
|
F1
|
A:FYW603
|
0.4
|
35.9
|
0.3
|
|
C2
|
A:FYW603
|
1.4
|
18.4
|
0.7
|
|
C2
|
A:FYW603
|
1.5
|
35.8
|
0.3
|
|
F3
|
A:FYW603
|
2.1
|
36.0
|
0.3
|
|
F3
|
A:FYW603
|
2.2
|
19.4
|
0.7
|
|
F4
|
A:FYW603
|
2.2
|
19.6
|
0.7
|
|
O5
|
A:FYW603
|
2.3
|
36.3
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
19.0
|
0.7
|
|
F4
|
A:FYW603
|
2.5
|
35.6
|
0.3
|
|
C6
|
A:FYW603
|
2.8
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
2.8
|
16.1
|
0.7
|
|
C14
|
A:FYW603
|
2.9
|
35.4
|
0.3
|
|
C14
|
A:FYW603
|
3.0
|
11.0
|
0.7
|
|
CD1
|
A:LEU448
|
3.6
|
20.1
|
1.0
|
|
CG1
|
A:VAL487
|
3.6
|
24.3
|
1.0
|
|
C7
|
A:FYW603
|
3.8
|
36.0
|
0.3
|
|
C7
|
A:FYW603
|
3.9
|
15.9
|
0.7
|
|
CG2
|
A:ILE451
|
4.0
|
19.1
|
1.0
|
|
C12
|
A:FYW603
|
4.1
|
36.0
|
0.3
|
|
C12
|
A:FYW603
|
4.2
|
13.8
|
0.7
|
|
O
|
A:LEU448
|
4.2
|
14.2
|
1.0
|
|
CG
|
A:LEU448
|
4.3
|
20.7
|
1.0
|
|
CB
|
A:ALA452
|
4.4
|
17.2
|
1.0
|
|
N
|
A:ALA452
|
4.4
|
16.4
|
1.0
|
|
CB
|
A:ALA363
|
4.5
|
14.8
|
1.0
|
|
CA
|
A:ALA452
|
4.6
|
16.6
|
1.0
|
|
CB
|
A:ILE451
|
4.6
|
18.5
|
1.0
|
|
C9
|
A:FYW603
|
4.8
|
36.0
|
0.3
|
|
O
|
A:LEU359
|
4.8
|
19.3
|
1.0
|
|
CB
|
A:VAL487
|
4.8
|
24.3
|
1.0
|
|
C9
|
A:FYW603
|
4.9
|
14.9
|
0.7
|
|
CG2
|
A:VAL487
|
4.9
|
23.6
|
1.0
|
|
C11
|
A:FYW603
|
4.9
|
36.3
|
0.3
|
|
C11
|
A:FYW603
|
5.0
|
15.7
|
0.7
|
|
Fluorine binding site 2 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 2 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:35.9
occ:0.30
|
F1
|
A:FYW603
|
0.0
|
35.9
|
0.3
|
|
F1
|
A:FYW603
|
0.4
|
18.6
|
0.7
|
|
C2
|
A:FYW603
|
1.3
|
18.4
|
0.7
|
|
C2
|
A:FYW603
|
1.4
|
35.8
|
0.3
|
|
F4
|
A:FYW603
|
1.9
|
19.6
|
0.7
|
|
F4
|
A:FYW603
|
2.2
|
35.6
|
0.3
|
|
F3
|
A:FYW603
|
2.2
|
36.0
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
36.3
|
0.3
|
|
F3
|
A:FYW603
|
2.3
|
19.4
|
0.7
|
|
O5
|
A:FYW603
|
2.3
|
19.0
|
0.7
|
|
C6
|
A:FYW603
|
3.0
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
3.1
|
16.1
|
0.7
|
|
C14
|
A:FYW603
|
3.2
|
35.4
|
0.3
|
|
C14
|
A:FYW603
|
3.3
|
11.0
|
0.7
|
|
CD1
|
A:LEU448
|
3.3
|
20.1
|
1.0
|
|
CG1
|
A:VAL487
|
3.4
|
24.3
|
1.0
|
|
C7
|
A:FYW603
|
4.1
|
36.0
|
0.3
|
|
CG
|
A:LEU448
|
4.1
|
20.7
|
1.0
|
|
C7
|
A:FYW603
|
4.2
|
15.9
|
0.7
|
|
CG2
|
A:ILE451
|
4.2
|
19.1
|
1.0
|
|
CB
|
A:ALA363
|
4.3
|
14.8
|
1.0
|
|
O
|
A:LEU448
|
4.3
|
14.2
|
1.0
|
|
C12
|
A:FYW603
|
4.4
|
36.0
|
0.3
|
|
C12
|
A:FYW603
|
4.5
|
13.8
|
0.7
|
|
CB
|
A:VAL487
|
4.6
|
24.3
|
1.0
|
|
CG2
|
A:VAL487
|
4.7
|
23.6
|
1.0
|
|
CB
|
A:ALA452
|
4.7
|
17.2
|
1.0
|
|
N
|
A:ALA452
|
4.8
|
16.4
|
1.0
|
|
CB
|
A:ILE451
|
4.8
|
18.5
|
1.0
|
|
O
|
A:LEU359
|
4.8
|
19.3
|
1.0
|
|
CA
|
A:ALA452
|
4.9
|
16.6
|
1.0
|
|
CE1
|
A:PHE512
|
4.9
|
25.9
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 3 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:19.4
occ:0.70
|
F3
|
A:FYW603
|
0.0
|
19.4
|
0.7
|
|
F3
|
A:FYW603
|
0.2
|
36.0
|
0.3
|
|
C2
|
A:FYW603
|
1.4
|
18.4
|
0.7
|
|
C2
|
A:FYW603
|
1.5
|
35.8
|
0.3
|
|
F1
|
A:FYW603
|
2.2
|
18.6
|
0.7
|
|
F4
|
A:FYW603
|
2.3
|
19.6
|
0.7
|
|
F1
|
A:FYW603
|
2.3
|
35.9
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
19.0
|
0.7
|
|
O5
|
A:FYW603
|
2.3
|
36.3
|
0.3
|
|
F4
|
A:FYW603
|
2.4
|
35.6
|
0.3
|
|
C6
|
A:FYW603
|
2.8
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
2.9
|
16.1
|
0.7
|
|
C
|
A:LEU359
|
3.0
|
18.9
|
1.0
|
|
O
|
A:LEU359
|
3.0
|
19.3
|
1.0
|
|
N
|
A:LEU360
|
3.1
|
18.5
|
1.0
|
|
C7
|
A:FYW603
|
3.1
|
36.0
|
0.3
|
|
C7
|
A:FYW603
|
3.2
|
15.9
|
0.7
|
|
CA
|
A:LEU360
|
3.3
|
17.6
|
1.0
|
|
CB
|
A:LEU359
|
3.4
|
15.5
|
1.0
|
|
CG2
|
A:ILE451
|
3.7
|
19.1
|
1.0
|
|
C14
|
A:FYW603
|
3.8
|
35.4
|
0.3
|
|
C14
|
A:FYW603
|
3.8
|
11.0
|
0.7
|
|
CA
|
A:LEU359
|
3.8
|
15.5
|
1.0
|
|
CB
|
A:LEU360
|
4.2
|
17.8
|
1.0
|
|
CB
|
A:ALA363
|
4.2
|
14.8
|
1.0
|
|
C9
|
A:FYW603
|
4.3
|
36.0
|
0.3
|
|
C9
|
A:FYW603
|
4.3
|
14.9
|
0.7
|
|
C
|
A:LEU360
|
4.5
|
19.1
|
1.0
|
|
O
|
A:ALA356
|
4.6
|
18.4
|
1.0
|
|
C12
|
A:FYW603
|
4.8
|
36.0
|
0.3
|
|
C12
|
A:FYW603
|
4.8
|
13.8
|
0.7
|
|
O
|
A:LEU360
|
4.8
|
19.0
|
1.0
|
|
CD1
|
A:LEU360
|
4.8
|
19.3
|
1.0
|
|
CD1
|
A:ILE521
|
4.8
|
26.3
|
1.0
|
|
CG
|
A:LEU359
|
4.8
|
20.1
|
1.0
|
|
CB
|
A:ILE451
|
4.9
|
18.5
|
1.0
|
|
N
|
A:LEU359
|
5.0
|
15.7
|
1.0
|
|
C11
|
A:FYW603
|
5.0
|
36.3
|
0.3
|
|
Fluorine binding site 4 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 4 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:36.0
occ:0.30
|
F3
|
A:FYW603
|
0.0
|
36.0
|
0.3
|
|
F3
|
A:FYW603
|
0.2
|
19.4
|
0.7
|
|
C2
|
A:FYW603
|
1.3
|
18.4
|
0.7
|
|
C2
|
A:FYW603
|
1.4
|
35.8
|
0.3
|
|
F4
|
A:FYW603
|
2.1
|
19.6
|
0.7
|
|
F1
|
A:FYW603
|
2.1
|
18.6
|
0.7
|
|
F4
|
A:FYW603
|
2.2
|
35.6
|
0.3
|
|
F1
|
A:FYW603
|
2.2
|
35.9
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
19.0
|
0.7
|
|
O5
|
A:FYW603
|
2.3
|
36.3
|
0.3
|
|
C6
|
A:FYW603
|
2.9
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
2.9
|
16.1
|
0.7
|
|
O
|
A:LEU359
|
3.0
|
19.3
|
1.0
|
|
C
|
A:LEU359
|
3.0
|
18.9
|
1.0
|
|
N
|
A:LEU360
|
3.1
|
18.5
|
1.0
|
|
C7
|
A:FYW603
|
3.2
|
36.0
|
0.3
|
|
CA
|
A:LEU360
|
3.3
|
17.6
|
1.0
|
|
C7
|
A:FYW603
|
3.3
|
15.9
|
0.7
|
|
CB
|
A:LEU359
|
3.6
|
15.5
|
1.0
|
|
CG2
|
A:ILE451
|
3.7
|
19.1
|
1.0
|
|
C14
|
A:FYW603
|
3.8
|
35.4
|
0.3
|
|
C14
|
A:FYW603
|
3.8
|
11.0
|
0.7
|
|
CA
|
A:LEU359
|
3.9
|
15.5
|
1.0
|
|
CB
|
A:ALA363
|
4.0
|
14.8
|
1.0
|
|
CB
|
A:LEU360
|
4.1
|
17.8
|
1.0
|
|
C9
|
A:FYW603
|
4.4
|
36.0
|
0.3
|
|
C
|
A:LEU360
|
4.4
|
19.1
|
1.0
|
|
C9
|
A:FYW603
|
4.4
|
14.9
|
0.7
|
|
CD1
|
A:LEU360
|
4.7
|
19.3
|
1.0
|
|
O
|
A:LEU360
|
4.7
|
19.0
|
1.0
|
|
O
|
A:ALA356
|
4.7
|
18.4
|
1.0
|
|
CD1
|
A:ILE521
|
4.8
|
26.3
|
1.0
|
|
C12
|
A:FYW603
|
4.9
|
36.0
|
0.3
|
|
C12
|
A:FYW603
|
4.9
|
13.8
|
0.7
|
|
CD1
|
A:LEU448
|
4.9
|
20.1
|
1.0
|
|
CB
|
A:ILE451
|
4.9
|
18.5
|
1.0
|
|
CG
|
A:LEU359
|
5.0
|
20.1
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 5 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:19.6
occ:0.70
|
F4
|
A:FYW603
|
0.0
|
19.6
|
0.7
|
|
F4
|
A:FYW603
|
0.3
|
35.6
|
0.3
|
|
C2
|
A:FYW603
|
1.2
|
35.8
|
0.3
|
|
C2
|
A:FYW603
|
1.4
|
18.4
|
0.7
|
|
F1
|
A:FYW603
|
1.9
|
35.9
|
0.3
|
|
F3
|
A:FYW603
|
2.1
|
36.0
|
0.3
|
|
O5
|
A:FYW603
|
2.2
|
36.3
|
0.3
|
|
F1
|
A:FYW603
|
2.2
|
18.6
|
0.7
|
|
O5
|
A:FYW603
|
2.2
|
19.0
|
0.7
|
|
F3
|
A:FYW603
|
2.3
|
19.4
|
0.7
|
|
C6
|
A:FYW603
|
3.5
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
3.5
|
16.1
|
0.7
|
|
CE1
|
A:PHE512
|
3.6
|
25.9
|
1.0
|
|
CB
|
A:ALA363
|
3.6
|
14.8
|
1.0
|
|
CD1
|
A:LEU360
|
3.7
|
19.3
|
1.0
|
|
CD1
|
A:LEU448
|
3.8
|
20.1
|
1.0
|
|
CG1
|
A:VAL487
|
3.9
|
24.3
|
1.0
|
|
CA
|
A:LEU360
|
3.9
|
17.6
|
1.0
|
|
CG2
|
A:VAL487
|
4.2
|
23.6
|
1.0
|
|
C14
|
A:FYW603
|
4.3
|
35.4
|
0.3
|
|
C14
|
A:FYW603
|
4.3
|
11.0
|
0.7
|
|
CZ
|
A:PHE512
|
4.4
|
22.9
|
1.0
|
|
C7
|
A:FYW603
|
4.4
|
36.0
|
0.3
|
|
CD1
|
A:PHE512
|
4.4
|
25.7
|
1.0
|
|
O
|
A:LEU359
|
4.4
|
19.3
|
1.0
|
|
CB
|
A:LEU360
|
4.4
|
17.8
|
1.0
|
|
C7
|
A:FYW603
|
4.4
|
15.9
|
0.7
|
|
N
|
A:LEU360
|
4.5
|
18.5
|
1.0
|
|
C
|
A:LEU359
|
4.7
|
18.9
|
1.0
|
|
CB
|
A:VAL487
|
4.7
|
24.3
|
1.0
|
|
CD1
|
A:ILE521
|
4.7
|
26.3
|
1.0
|
|
CG
|
A:LEU360
|
4.7
|
21.6
|
1.0
|
|
O
|
A:LEU360
|
4.7
|
19.0
|
1.0
|
|
C
|
A:LEU360
|
4.8
|
19.1
|
1.0
|
|
CG
|
A:LEU448
|
5.0
|
20.7
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 6 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:35.6
occ:0.30
|
F4
|
A:FYW603
|
0.0
|
35.6
|
0.3
|
|
F4
|
A:FYW603
|
0.3
|
19.6
|
0.7
|
|
C2
|
A:FYW603
|
1.4
|
35.8
|
0.3
|
|
C2
|
A:FYW603
|
1.6
|
18.4
|
0.7
|
|
F1
|
A:FYW603
|
2.2
|
35.9
|
0.3
|
|
F3
|
A:FYW603
|
2.2
|
36.0
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
36.3
|
0.3
|
|
O5
|
A:FYW603
|
2.3
|
19.0
|
0.7
|
|
F3
|
A:FYW603
|
2.4
|
19.4
|
0.7
|
|
F1
|
A:FYW603
|
2.5
|
18.6
|
0.7
|
|
CD1
|
A:LEU360
|
3.4
|
19.3
|
1.0
|
|
CE1
|
A:PHE512
|
3.5
|
25.9
|
1.0
|
|
C6
|
A:FYW603
|
3.6
|
36.0
|
0.3
|
|
C6
|
A:FYW603
|
3.6
|
16.1
|
0.7
|
|
CB
|
A:ALA363
|
3.7
|
14.8
|
1.0
|
|
CA
|
A:LEU360
|
3.7
|
17.6
|
1.0
|
|
CG1
|
A:VAL487
|
4.0
|
24.3
|
1.0
|
|
CD1
|
A:LEU448
|
4.0
|
20.1
|
1.0
|
|
CG2
|
A:VAL487
|
4.1
|
23.6
|
1.0
|
|
CD1
|
A:PHE512
|
4.2
|
25.7
|
1.0
|
|
CB
|
A:LEU360
|
4.2
|
17.8
|
1.0
|
|
CZ
|
A:PHE512
|
4.3
|
22.9
|
1.0
|
|
N
|
A:LEU360
|
4.4
|
18.5
|
1.0
|
|
O
|
A:LEU359
|
4.4
|
19.3
|
1.0
|
|
CG
|
A:LEU360
|
4.4
|
21.6
|
1.0
|
|
C14
|
A:FYW603
|
4.4
|
35.4
|
0.3
|
|
C7
|
A:FYW603
|
4.4
|
36.0
|
0.3
|
|
C14
|
A:FYW603
|
4.5
|
11.0
|
0.7
|
|
C7
|
A:FYW603
|
4.5
|
15.9
|
0.7
|
|
O
|
A:LEU360
|
4.5
|
19.0
|
1.0
|
|
CD1
|
A:ILE521
|
4.5
|
26.3
|
1.0
|
|
C
|
A:LEU359
|
4.7
|
18.9
|
1.0
|
|
C
|
A:LEU360
|
4.7
|
19.1
|
1.0
|
|
CB
|
A:VAL487
|
4.7
|
24.3
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 7 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:31.4
occ:0.70
|
F1
|
B:FYW601
|
0.0
|
31.4
|
0.7
|
|
F1
|
B:FYW601
|
0.3
|
38.8
|
0.3
|
|
C2
|
B:FYW601
|
1.4
|
32.4
|
0.7
|
|
C2
|
B:FYW601
|
1.4
|
38.4
|
0.3
|
|
F3
|
B:FYW601
|
2.2
|
37.3
|
0.3
|
|
F3
|
B:FYW601
|
2.2
|
30.8
|
0.7
|
|
F4
|
B:FYW601
|
2.3
|
32.2
|
0.7
|
|
O5
|
B:FYW601
|
2.3
|
33.7
|
0.7
|
|
O5
|
B:FYW601
|
2.3
|
38.5
|
0.3
|
|
F4
|
B:FYW601
|
2.4
|
38.1
|
0.3
|
|
C6
|
B:FYW601
|
2.8
|
38.0
|
0.3
|
|
C6
|
B:FYW601
|
2.8
|
33.9
|
0.7
|
|
C14
|
B:FYW601
|
3.0
|
37.8
|
0.3
|
|
C14
|
B:FYW601
|
3.0
|
34.1
|
0.7
|
|
CD1
|
B:LEU448
|
3.4
|
28.5
|
1.0
|
|
CG1
|
B:VAL487
|
3.5
|
36.4
|
1.0
|
|
C7
|
B:FYW601
|
3.8
|
38.0
|
0.3
|
|
C7
|
B:FYW601
|
3.9
|
34.9
|
0.7
|
|
CG2
|
B:ILE451
|
3.9
|
30.0
|
1.0
|
|
C12
|
B:FYW601
|
4.1
|
36.8
|
0.3
|
|
O
|
B:LEU448
|
4.1
|
27.9
|
1.0
|
|
C12
|
B:FYW601
|
4.1
|
32.5
|
0.7
|
|
CG
|
B:LEU448
|
4.2
|
29.1
|
1.0
|
|
CB
|
B:ALA452
|
4.3
|
30.6
|
1.0
|
|
N
|
B:ALA452
|
4.3
|
30.0
|
1.0
|
|
CA
|
B:ALA452
|
4.4
|
30.7
|
1.0
|
|
CB
|
B:ILE451
|
4.5
|
29.2
|
1.0
|
|
CB
|
B:VAL487
|
4.7
|
36.9
|
1.0
|
|
CG2
|
B:VAL487
|
4.7
|
37.7
|
1.0
|
|
CB
|
B:ALA363
|
4.7
|
29.7
|
1.0
|
|
C9
|
B:FYW601
|
4.8
|
37.9
|
0.3
|
|
C9
|
B:FYW601
|
4.8
|
36.0
|
0.7
|
|
C11
|
B:FYW601
|
4.9
|
37.4
|
0.3
|
|
C
|
B:ILE451
|
4.9
|
32.2
|
1.0
|
|
C11
|
B:FYW601
|
4.9
|
36.3
|
0.7
|
|
O
|
B:LEU359
|
4.9
|
33.6
|
1.0
|
|
C
|
B:LEU448
|
5.0
|
28.9
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 8 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:38.8
occ:0.30
|
F1
|
B:FYW601
|
0.0
|
38.8
|
0.3
|
|
F1
|
B:FYW601
|
0.3
|
31.4
|
0.7
|
|
C2
|
B:FYW601
|
1.3
|
32.4
|
0.7
|
|
C2
|
B:FYW601
|
1.4
|
38.4
|
0.3
|
|
F4
|
B:FYW601
|
2.1
|
32.2
|
0.7
|
|
F3
|
B:FYW601
|
2.2
|
37.3
|
0.3
|
|
F4
|
B:FYW601
|
2.2
|
38.1
|
0.3
|
|
F3
|
B:FYW601
|
2.3
|
30.8
|
0.7
|
|
O5
|
B:FYW601
|
2.3
|
38.5
|
0.3
|
|
O5
|
B:FYW601
|
2.3
|
33.7
|
0.7
|
|
C6
|
B:FYW601
|
2.9
|
38.0
|
0.3
|
|
C6
|
B:FYW601
|
2.9
|
33.9
|
0.7
|
|
C14
|
B:FYW601
|
3.1
|
37.8
|
0.3
|
|
C14
|
B:FYW601
|
3.1
|
34.1
|
0.7
|
|
CD1
|
B:LEU448
|
3.2
|
28.5
|
1.0
|
|
CG1
|
B:VAL487
|
3.4
|
36.4
|
1.0
|
|
C7
|
B:FYW601
|
4.0
|
38.0
|
0.3
|
|
C7
|
B:FYW601
|
4.0
|
34.9
|
0.7
|
|
CG
|
B:LEU448
|
4.1
|
29.1
|
1.0
|
|
CG2
|
B:ILE451
|
4.1
|
30.0
|
1.0
|
|
O
|
B:LEU448
|
4.2
|
27.9
|
1.0
|
|
C12
|
B:FYW601
|
4.3
|
36.8
|
0.3
|
|
C12
|
B:FYW601
|
4.3
|
32.5
|
0.7
|
|
CB
|
B:ALA452
|
4.4
|
30.6
|
1.0
|
|
N
|
B:ALA452
|
4.5
|
30.0
|
1.0
|
|
CB
|
B:VAL487
|
4.5
|
36.9
|
1.0
|
|
CG2
|
B:VAL487
|
4.5
|
37.7
|
1.0
|
|
CB
|
B:ALA363
|
4.6
|
29.7
|
1.0
|
|
CB
|
B:ILE451
|
4.6
|
29.2
|
1.0
|
|
CA
|
B:ALA452
|
4.7
|
30.7
|
1.0
|
|
CD2
|
B:LEU448
|
5.0
|
30.4
|
1.0
|
|
C9
|
B:FYW601
|
5.0
|
37.9
|
0.3
|
|
O
|
B:LEU359
|
5.0
|
33.6
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 9 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:30.8
occ:0.70
|
F3
|
B:FYW601
|
0.0
|
30.8
|
0.7
|
|
F3
|
B:FYW601
|
0.3
|
37.3
|
0.3
|
|
C2
|
B:FYW601
|
1.4
|
32.4
|
0.7
|
|
C2
|
B:FYW601
|
1.5
|
38.4
|
0.3
|
|
F4
|
B:FYW601
|
2.2
|
32.2
|
0.7
|
|
F1
|
B:FYW601
|
2.2
|
31.4
|
0.7
|
|
F1
|
B:FYW601
|
2.3
|
38.8
|
0.3
|
|
O5
|
B:FYW601
|
2.3
|
33.7
|
0.7
|
|
O5
|
B:FYW601
|
2.4
|
38.5
|
0.3
|
|
F4
|
B:FYW601
|
2.5
|
38.1
|
0.3
|
|
C6
|
B:FYW601
|
2.9
|
38.0
|
0.3
|
|
C6
|
B:FYW601
|
2.9
|
33.9
|
0.7
|
|
C
|
B:LEU359
|
2.9
|
34.7
|
1.0
|
|
O
|
B:LEU359
|
3.0
|
33.6
|
1.0
|
|
N
|
B:LEU360
|
3.1
|
30.7
|
1.0
|
|
C7
|
B:FYW601
|
3.2
|
38.0
|
0.3
|
|
C7
|
B:FYW601
|
3.2
|
34.9
|
0.7
|
|
CB
|
B:LEU359
|
3.3
|
33.0
|
1.0
|
|
CA
|
B:LEU360
|
3.4
|
30.6
|
1.0
|
|
CG2
|
B:ILE451
|
3.5
|
30.0
|
1.0
|
|
CA
|
B:LEU359
|
3.7
|
33.2
|
1.0
|
|
C14
|
B:FYW601
|
3.9
|
37.8
|
0.3
|
|
C14
|
B:FYW601
|
3.9
|
34.1
|
0.7
|
|
CB
|
B:LEU360
|
4.1
|
30.9
|
1.0
|
|
CB
|
B:ALA363
|
4.2
|
29.7
|
1.0
|
|
C9
|
B:FYW601
|
4.3
|
37.9
|
0.3
|
|
C9
|
B:FYW601
|
4.4
|
36.0
|
0.7
|
|
O
|
B:ALA356
|
4.6
|
42.5
|
1.0
|
|
C
|
B:LEU360
|
4.7
|
32.9
|
1.0
|
|
CG
|
B:LEU359
|
4.7
|
37.6
|
1.0
|
|
CB
|
B:ILE451
|
4.7
|
29.2
|
1.0
|
|
CD1
|
B:LEU448
|
4.8
|
28.5
|
1.0
|
|
CD1
|
B:ILE521
|
4.8
|
59.3
|
1.0
|
|
C12
|
B:FYW601
|
4.8
|
36.8
|
0.3
|
|
C12
|
B:FYW601
|
4.9
|
32.5
|
0.7
|
|
N
|
B:LEU359
|
4.9
|
34.6
|
1.0
|
|
CD1
|
B:LEU359
|
4.9
|
37.6
|
1.0
|
|
CD1
|
B:LEU360
|
5.0
|
35.3
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 6hd4
Go back to
Fluorine Binding Sites List in 6hd4
Fluorine binding site 10 out
of 12 in the ABL1 in Complex with Compound 7 and Imatinib (Sti-571)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of ABL1 in Complex with Compound 7 and Imatinib (Sti-571) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:37.3
occ:0.30
|
F3
|
B:FYW601
|
0.0
|
37.3
|
0.3
|
|
F3
|
B:FYW601
|
0.3
|
30.8
|
0.7
|
|
C2
|
B:FYW601
|
1.2
|
32.4
|
0.7
|
|
C2
|
B:FYW601
|
1.4
|
38.4
|
0.3
|
|
F4
|
B:FYW601
|
2.0
|
32.2
|
0.7
|
|
F1
|
B:FYW601
|
2.2
|
31.4
|
0.7
|
|
F4
|
B:FYW601
|
2.2
|
38.1
|
0.3
|
|
F1
|
B:FYW601
|
2.2
|
38.8
|
0.3
|
|
O5
|
B:FYW601
|
2.2
|
33.7
|
0.7
|
|
O5
|
B:FYW601
|
2.3
|
38.5
|
0.3
|
|
C6
|
B:FYW601
|
2.9
|
38.0
|
0.3
|
|
C6
|
B:FYW601
|
2.9
|
33.9
|
0.7
|
|
C
|
B:LEU359
|
3.0
|
34.7
|
1.0
|
|
O
|
B:LEU359
|
3.1
|
33.6
|
1.0
|
|
N
|
B:LEU360
|
3.1
|
30.7
|
1.0
|
|
CA
|
B:LEU360
|
3.3
|
30.6
|
1.0
|
|
C7
|
B:FYW601
|
3.3
|
38.0
|
0.3
|
|
C7
|
B:FYW601
|
3.3
|
34.9
|
0.7
|
|
CB
|
B:LEU359
|
3.5
|
33.0
|
1.0
|
|
CG2
|
B:ILE451
|
3.6
|
30.0
|
1.0
|
|
CA
|
B:LEU359
|
3.9
|
33.2
|
1.0
|
|
C14
|
B:FYW601
|
3.9
|
37.8
|
0.3
|
|
C14
|
B:FYW601
|
3.9
|
34.1
|
0.7
|
|
CB
|
B:ALA363
|
4.0
|
29.7
|
1.0
|
|
CB
|
B:LEU360
|
4.0
|
30.9
|
1.0
|
|
C9
|
B:FYW601
|
4.5
|
37.9
|
0.3
|
|
C9
|
B:FYW601
|
4.5
|
36.0
|
0.7
|
|
C
|
B:LEU360
|
4.6
|
32.9
|
1.0
|
|
CD1
|
B:LEU448
|
4.6
|
28.5
|
1.0
|
|
O
|
B:ALA356
|
4.7
|
42.5
|
1.0
|
|
CD1
|
B:LEU360
|
4.8
|
35.3
|
1.0
|
|
CD1
|
B:ILE521
|
4.8
|
59.3
|
1.0
|
|
CB
|
B:ILE451
|
4.8
|
29.2
|
1.0
|
|
CG
|
B:LEU359
|
4.9
|
37.6
|
1.0
|
|
C12
|
B:FYW601
|
5.0
|
36.8
|
0.3
|
|
C12
|
B:FYW601
|
5.0
|
32.5
|
0.7
|
|
Reference:
J.Schoepfer,
W.Jahnke,
G.Berellini,
S.Buonamici,
S.Cotesta,
S.W.Cowan-Jacob,
S.Dodd,
P.Drueckes,
D.Fabbro,
T.Gabriel,
J.M.Groell,
R.M.Grotzfeld,
A.Q.Hassan,
C.Henry,
V.Iyer,
D.Jones,
F.Lombardo,
A.Loo,
P.W.Manley,
X.Pelle,
G.Rummel,
B.Salem,
M.Warmuth,
A.A.Wylie,
T.Zoller,
A.L.Marzinzik,
P.Furet.
Discovery of Asciminib (ABL001), An Allosteric Inhibitor of the Tyrosine Kinase Activity of Bcr-ABL1. J. Med. Chem. V. 61 8120 2018.
ISSN: ISSN 1520-4804
PubMed: 30137981
DOI: 10.1021/ACS.JMEDCHEM.8B01040
Page generated: Sun Dec 13 12:52:37 2020
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