Fluorine in PDB 5vd4: Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
Enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
All present enzymatic activity of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue, PDB code: 5vd4
was solved by
J.-Y.Zhu,
E.Schonbrunn,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
63.19 /
2.02
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
50.310,
43.780,
64.860,
90.00,
103.04,
90.00
|
R / Rfree (%)
|
20.3 /
24.5
|
Other elements in 5vd4:
The structure of Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
(pdb code 5vd4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue, PDB code: 5vd4:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 5vd4
Go back to
Fluorine Binding Sites List in 5vd4
Fluorine binding site 1 out
of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
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 Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:44.3
occ:1.00
|
F35
|
A:99J601
|
0.0
|
44.3
|
1.0
|
C34
|
A:99J601
|
1.4
|
39.5
|
1.0
|
F37
|
A:99J601
|
2.2
|
34.5
|
1.0
|
F36
|
A:99J601
|
2.2
|
37.4
|
1.0
|
H331
|
A:99J601
|
2.4
|
43.9
|
1.0
|
C32
|
A:99J601
|
2.4
|
30.6
|
1.0
|
H321
|
A:99J601
|
2.6
|
36.7
|
1.0
|
O33
|
A:99J601
|
2.8
|
36.6
|
1.0
|
HE1
|
A:PHE310
|
3.6
|
69.0
|
1.0
|
HZ
|
A:PHE310
|
3.7
|
67.1
|
1.0
|
C28
|
A:99J601
|
3.7
|
33.6
|
1.0
|
HZ3
|
A:LYS328
|
3.8
|
81.9
|
1.0
|
CE1
|
A:PHE310
|
3.9
|
57.5
|
1.0
|
CZ
|
A:PHE310
|
3.9
|
55.9
|
1.0
|
HD3
|
A:LYS328
|
4.2
|
48.8
|
1.0
|
OD1
|
A:ASP463
|
4.4
|
32.0
|
1.0
|
HZ2
|
A:LYS328
|
4.4
|
81.9
|
1.0
|
H291
|
A:99J601
|
4.5
|
30.6
|
1.0
|
OD2
|
A:ASP463
|
4.5
|
29.9
|
1.0
|
NZ
|
A:LYS328
|
4.5
|
68.2
|
1.0
|
N27
|
A:99J601
|
4.5
|
38.7
|
1.0
|
C29
|
A:99J601
|
4.6
|
25.5
|
1.0
|
CG
|
A:ASP463
|
4.6
|
34.7
|
1.0
|
HG22
|
A:VAL313
|
4.7
|
33.5
|
1.0
|
CD1
|
A:PHE310
|
4.8
|
57.3
|
1.0
|
H201
|
A:99J601
|
4.9
|
56.8
|
1.0
|
CE2
|
A:PHE310
|
4.9
|
52.5
|
1.0
|
HD2
|
A:LYS328
|
4.9
|
48.8
|
1.0
|
CD
|
A:LYS328
|
5.0
|
40.7
|
1.0
|
|
Fluorine binding site 2 out
of 3 in 5vd4
Go back to
Fluorine Binding Sites List in 5vd4
Fluorine binding site 2 out
of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
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 Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:37.4
occ:1.00
|
F36
|
A:99J601
|
0.0
|
37.4
|
1.0
|
C34
|
A:99J601
|
1.4
|
39.5
|
1.0
|
F37
|
A:99J601
|
2.2
|
34.5
|
1.0
|
F35
|
A:99J601
|
2.2
|
44.3
|
1.0
|
HZ
|
A:PHE310
|
2.3
|
67.1
|
1.0
|
C32
|
A:99J601
|
2.4
|
30.6
|
1.0
|
H331
|
A:99J601
|
2.8
|
43.9
|
1.0
|
H291
|
A:99J601
|
2.8
|
30.6
|
1.0
|
HG22
|
A:VAL313
|
2.8
|
33.5
|
1.0
|
O33
|
A:99J601
|
2.9
|
36.6
|
1.0
|
C28
|
A:99J601
|
2.9
|
33.6
|
1.0
|
CZ
|
A:PHE310
|
3.0
|
55.9
|
1.0
|
C29
|
A:99J601
|
3.1
|
25.5
|
1.0
|
H321
|
A:99J601
|
3.2
|
36.7
|
1.0
|
HE1
|
A:PHE310
|
3.3
|
69.0
|
1.0
|
CE1
|
A:PHE310
|
3.5
|
57.5
|
1.0
|
CG2
|
A:VAL313
|
3.7
|
27.9
|
1.0
|
HG21
|
A:VAL313
|
3.9
|
33.5
|
1.0
|
HG23
|
A:VAL313
|
3.9
|
33.5
|
1.0
|
N27
|
A:99J601
|
4.0
|
38.7
|
1.0
|
HA3
|
A:GLY306
|
4.0
|
35.6
|
1.0
|
HD3
|
A:LYS328
|
4.1
|
48.8
|
1.0
|
CE2
|
A:PHE310
|
4.1
|
52.5
|
1.0
|
H
|
A:SER307
|
4.2
|
52.9
|
1.0
|
HE2
|
A:PHE310
|
4.2
|
63.0
|
1.0
|
C30
|
A:99J601
|
4.3
|
25.8
|
1.0
|
O
|
A:HOH733
|
4.3
|
22.4
|
1.0
|
N
|
A:SER307
|
4.4
|
44.1
|
1.0
|
O
|
A:SER307
|
4.5
|
41.1
|
1.0
|
HZ3
|
A:LYS328
|
4.7
|
81.9
|
1.0
|
C
|
A:GLY306
|
4.7
|
31.8
|
1.0
|
C
|
A:SER307
|
4.8
|
38.3
|
1.0
|
CA
|
A:GLY306
|
4.8
|
29.7
|
1.0
|
HB
|
A:VAL313
|
4.8
|
31.4
|
1.0
|
H301
|
A:99J601
|
4.8
|
31.0
|
1.0
|
CD1
|
A:PHE310
|
4.8
|
57.3
|
1.0
|
CB
|
A:VAL313
|
4.9
|
26.2
|
1.0
|
HA
|
A:SER307
|
4.9
|
42.9
|
1.0
|
C26
|
A:99J601
|
5.0
|
42.4
|
1.0
|
CA
|
A:SER307
|
5.0
|
35.8
|
1.0
|
CD
|
A:LYS328
|
5.0
|
40.7
|
1.0
|
|
Fluorine binding site 3 out
of 3 in 5vd4
Go back to
Fluorine Binding Sites List in 5vd4
Fluorine binding site 3 out
of 3 in the Crystal Structure of Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue
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 Human WEE1 Kinase Domain in Complex with Rac-IV- 016, A MK1775 Analougue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:34.5
occ:1.00
|
F37
|
A:99J601
|
0.0
|
34.5
|
1.0
|
C34
|
A:99J601
|
1.4
|
39.5
|
1.0
|
F36
|
A:99J601
|
2.2
|
37.4
|
1.0
|
F35
|
A:99J601
|
2.2
|
44.3
|
1.0
|
C32
|
A:99J601
|
2.4
|
30.6
|
1.0
|
HZ3
|
A:LYS328
|
2.5
|
81.9
|
1.0
|
H321
|
A:99J601
|
2.6
|
36.7
|
1.0
|
HD3
|
A:LYS328
|
2.6
|
48.8
|
1.0
|
C28
|
A:99J601
|
2.9
|
33.6
|
1.0
|
HG22
|
A:VAL313
|
3.0
|
33.5
|
1.0
|
HG23
|
A:VAL313
|
3.1
|
33.5
|
1.0
|
H201
|
A:99J601
|
3.2
|
56.8
|
1.0
|
N27
|
A:99J601
|
3.2
|
38.7
|
1.0
|
H211
|
A:99J601
|
3.3
|
48.7
|
1.0
|
NZ
|
A:LYS328
|
3.4
|
68.2
|
1.0
|
CG2
|
A:VAL313
|
3.4
|
27.9
|
1.0
|
HZ
|
A:PHE310
|
3.4
|
67.1
|
1.0
|
CD
|
A:LYS328
|
3.5
|
40.7
|
1.0
|
O33
|
A:99J601
|
3.6
|
36.6
|
1.0
|
HZ2
|
A:LYS328
|
3.6
|
81.9
|
1.0
|
HG21
|
A:VAL313
|
3.7
|
33.5
|
1.0
|
H331
|
A:99J601
|
3.7
|
43.9
|
1.0
|
CE
|
A:LYS328
|
3.8
|
38.1
|
1.0
|
C29
|
A:99J601
|
3.8
|
25.5
|
1.0
|
OD1
|
A:ASP463
|
3.8
|
32.0
|
1.0
|
HD2
|
A:LYS328
|
3.8
|
48.8
|
1.0
|
CZ
|
A:PHE310
|
3.9
|
55.9
|
1.0
|
HE2
|
A:LYS328
|
3.9
|
45.8
|
1.0
|
HZ1
|
A:LYS328
|
4.0
|
81.9
|
1.0
|
C21
|
A:99J601
|
4.0
|
40.6
|
1.0
|
C20
|
A:99J601
|
4.0
|
47.3
|
1.0
|
H291
|
A:99J601
|
4.1
|
30.6
|
1.0
|
C26
|
A:99J601
|
4.3
|
42.4
|
1.0
|
HB2
|
A:LYS328
|
4.3
|
29.4
|
1.0
|
HE2
|
A:PHE310
|
4.3
|
63.0
|
1.0
|
CE2
|
A:PHE310
|
4.4
|
52.5
|
1.0
|
CE1
|
A:PHE310
|
4.5
|
57.5
|
1.0
|
HE1
|
A:PHE310
|
4.6
|
69.0
|
1.0
|
CG
|
A:LYS328
|
4.6
|
28.4
|
1.0
|
CG
|
A:ASP463
|
4.6
|
34.7
|
1.0
|
HG3
|
A:LYS328
|
4.6
|
34.1
|
1.0
|
H202
|
A:99J601
|
4.6
|
56.8
|
1.0
|
OD2
|
A:ASP463
|
4.7
|
29.9
|
1.0
|
HE3
|
A:LYS328
|
4.7
|
45.8
|
1.0
|
C30
|
A:99J601
|
4.8
|
25.8
|
1.0
|
CB
|
A:VAL313
|
4.9
|
26.2
|
1.0
|
HG12
|
A:VAL313
|
4.9
|
29.6
|
1.0
|
N19
|
A:99J601
|
4.9
|
46.8
|
1.0
|
CB
|
A:LYS328
|
5.0
|
24.5
|
1.0
|
C31
|
A:99J601
|
5.0
|
25.6
|
1.0
|
|
Reference:
J.-Y.Zhu,
E.Schonbrunn.
Structural Basis of Wee Family Kinase Inhibition By Small Molecules To Be Published.
Page generated: Thu Aug 1 16:07:06 2024
|