Fluorine in PDB 6e6j: BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Protein crystallography data
The structure of BRD2_BROMODOMAIN2 Complex with Inhibitor 744, PDB code: 6e6j
was solved by
K.L.Longenecker,
C.H.Park,
L.Bigelow,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
34.48 /
2.44
|
Space group
|
P 41
|
Cell size a, b, c (Å), α, β, γ (°)
|
107.776,
107.776,
89.751,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.1 /
23.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
(pdb code 6e6j). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
BRD2_BROMODOMAIN2 Complex with Inhibitor 744, PDB code: 6e6j:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 1 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:60.9
occ:1.00
|
F
|
A:HWV501
|
0.0
|
60.9
|
1.0
|
C21
|
A:HWV501
|
1.4
|
58.4
|
1.0
|
C22
|
A:HWV501
|
2.3
|
57.0
|
1.0
|
C20
|
A:HWV501
|
2.3
|
57.5
|
1.0
|
F
|
B:HWV501
|
3.5
|
44.9
|
1.0
|
CE
|
B:MET438
|
3.5
|
46.5
|
1.0
|
C23
|
A:HWV501
|
3.6
|
54.8
|
1.0
|
C18
|
A:HWV501
|
3.6
|
55.8
|
1.0
|
O
|
A:HOH669
|
3.8
|
61.2
|
1.0
|
OD2
|
B:ASP434
|
3.9
|
64.4
|
1.0
|
C20
|
B:HWV501
|
4.0
|
42.2
|
1.0
|
C17
|
A:HWV501
|
4.1
|
54.0
|
1.0
|
C21
|
B:HWV501
|
4.2
|
42.5
|
1.0
|
OD2
|
A:ASP434
|
4.5
|
83.3
|
1.0
|
CZ2
|
B:TRP370
|
4.6
|
36.5
|
1.0
|
C19
|
A:HWV501
|
4.9
|
53.5
|
1.0
|
C24
|
A:HWV501
|
4.9
|
52.7
|
1.0
|
CG
|
B:ASP434
|
4.9
|
59.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 2 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:44.9
occ:1.00
|
F
|
B:HWV501
|
0.0
|
44.9
|
1.0
|
C21
|
B:HWV501
|
1.4
|
42.5
|
1.0
|
C20
|
B:HWV501
|
2.3
|
42.2
|
1.0
|
C22
|
B:HWV501
|
2.3
|
41.6
|
1.0
|
F
|
A:HWV501
|
3.5
|
60.9
|
1.0
|
C18
|
B:HWV501
|
3.6
|
42.8
|
1.0
|
C23
|
B:HWV501
|
3.6
|
38.4
|
1.0
|
OD2
|
B:ASP434
|
3.7
|
64.4
|
1.0
|
C20
|
A:HWV501
|
3.9
|
57.5
|
1.0
|
C17
|
B:HWV501
|
4.1
|
40.3
|
1.0
|
CB
|
B:ASP434
|
4.1
|
46.9
|
1.0
|
C21
|
A:HWV501
|
4.1
|
58.4
|
1.0
|
CE
|
A:MET438
|
4.2
|
45.1
|
1.0
|
CG
|
B:ASP434
|
4.3
|
59.8
|
1.0
|
CZ2
|
A:TRP370
|
4.3
|
41.8
|
1.0
|
O
|
A:HOH621
|
4.3
|
50.7
|
1.0
|
OD2
|
A:ASP434
|
4.5
|
83.3
|
1.0
|
CE1
|
B:HIS433
|
4.8
|
48.6
|
1.0
|
C19
|
B:HWV501
|
4.9
|
40.5
|
1.0
|
C24
|
B:HWV501
|
4.9
|
35.8
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 3 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:47.1
occ:1.00
|
F
|
C:HWV501
|
0.0
|
47.1
|
1.0
|
C21
|
C:HWV501
|
1.4
|
43.7
|
1.0
|
C22
|
C:HWV501
|
2.3
|
43.4
|
1.0
|
C20
|
C:HWV501
|
2.3
|
42.4
|
1.0
|
F
|
D:HWV501
|
3.5
|
64.2
|
1.0
|
C18
|
C:HWV501
|
3.6
|
44.4
|
1.0
|
C23
|
C:HWV501
|
3.6
|
42.1
|
1.0
|
OD2
|
C:ASP434
|
3.8
|
71.9
|
1.0
|
C17
|
C:HWV501
|
4.1
|
44.0
|
1.0
|
C20
|
D:HWV501
|
4.1
|
61.3
|
1.0
|
CB
|
C:ASP434
|
4.1
|
47.9
|
1.0
|
CE
|
D:MET438
|
4.1
|
47.0
|
1.0
|
CG
|
C:ASP434
|
4.2
|
66.1
|
1.0
|
C21
|
D:HWV501
|
4.3
|
62.7
|
1.0
|
CZ2
|
D:TRP370
|
4.3
|
38.0
|
1.0
|
OD2
|
D:ASP434
|
4.4
|
74.3
|
1.0
|
CE1
|
C:HIS433
|
4.6
|
47.2
|
1.0
|
C24
|
C:HWV501
|
4.9
|
39.6
|
1.0
|
C19
|
C:HWV501
|
4.9
|
43.0
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 4 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F501
b:64.2
occ:1.00
|
F
|
D:HWV501
|
0.0
|
64.2
|
1.0
|
C21
|
D:HWV501
|
1.4
|
62.7
|
1.0
|
C20
|
D:HWV501
|
2.3
|
61.3
|
1.0
|
C22
|
D:HWV501
|
2.3
|
62.4
|
1.0
|
F
|
C:HWV501
|
3.5
|
47.1
|
1.0
|
CE
|
C:MET438
|
3.5
|
45.3
|
1.0
|
C18
|
D:HWV501
|
3.6
|
58.9
|
1.0
|
C23
|
D:HWV501
|
3.6
|
61.0
|
1.0
|
C20
|
C:HWV501
|
3.7
|
42.4
|
1.0
|
OD2
|
C:ASP434
|
3.8
|
71.9
|
1.0
|
C21
|
C:HWV501
|
4.0
|
43.7
|
1.0
|
C17
|
D:HWV501
|
4.1
|
59.6
|
1.0
|
O
|
D:HOH664
|
4.2
|
52.8
|
1.0
|
CZ2
|
C:TRP370
|
4.4
|
40.0
|
1.0
|
OD2
|
D:ASP434
|
4.4
|
74.3
|
1.0
|
CG
|
C:ASP434
|
4.8
|
66.1
|
1.0
|
C19
|
D:HWV501
|
4.9
|
55.3
|
1.0
|
C24
|
D:HWV501
|
4.9
|
58.9
|
1.0
|
C18
|
C:HWV501
|
4.9
|
44.4
|
1.0
|
SD
|
C:MET438
|
5.0
|
47.7
|
1.0
|
CB
|
C:ASP434
|
5.0
|
47.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 5 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F501
b:0.6
occ:1.00
|
F
|
E:HWV501
|
0.0
|
0.6
|
1.0
|
C21
|
E:HWV501
|
1.4
|
0.7
|
1.0
|
C20
|
E:HWV501
|
2.3
|
0.4
|
1.0
|
C22
|
E:HWV501
|
2.3
|
0.0
|
1.0
|
O
|
E:HOH607
|
3.1
|
75.5
|
1.0
|
F
|
F:HWV501
|
3.6
|
89.3
|
1.0
|
C18
|
E:HWV501
|
3.6
|
0.3
|
1.0
|
C23
|
E:HWV501
|
3.6
|
0.7
|
1.0
|
C20
|
F:HWV501
|
3.6
|
87.7
|
1.0
|
CE
|
F:MET438
|
3.8
|
99.0
|
1.0
|
OD2
|
E:ASP434
|
4.0
|
1.0
|
1.0
|
C21
|
F:HWV501
|
4.0
|
88.4
|
1.0
|
OD2
|
F:ASP434
|
4.0
|
0.9
|
1.0
|
C17
|
E:HWV501
|
4.1
|
0.7
|
1.0
|
CG
|
E:ASP434
|
4.3
|
0.1
|
1.0
|
CB
|
E:ASP434
|
4.4
|
95.9
|
1.0
|
CZ2
|
F:TRP370
|
4.4
|
94.5
|
1.0
|
C18
|
F:HWV501
|
4.7
|
86.0
|
1.0
|
C19
|
E:HWV501
|
4.9
|
0.3
|
1.0
|
C24
|
E:HWV501
|
4.9
|
0.1
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6e6j
Go back to
Fluorine Binding Sites List in 6e6j
Fluorine binding site 6 out
of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F501
b:89.3
occ:1.00
|
F
|
F:HWV501
|
0.0
|
89.3
|
1.0
|
C21
|
F:HWV501
|
1.4
|
88.4
|
1.0
|
C20
|
F:HWV501
|
2.3
|
87.7
|
1.0
|
C22
|
F:HWV501
|
2.3
|
87.9
|
1.0
|
F
|
E:HWV501
|
3.6
|
0.6
|
1.0
|
C18
|
F:HWV501
|
3.6
|
86.0
|
1.0
|
C23
|
F:HWV501
|
3.6
|
85.9
|
1.0
|
OD2
|
E:ASP434
|
3.6
|
1.0
|
1.0
|
CE
|
E:MET438
|
3.9
|
95.2
|
1.0
|
C20
|
E:HWV501
|
4.0
|
0.4
|
1.0
|
C17
|
F:HWV501
|
4.1
|
83.7
|
1.0
|
OD2
|
F:ASP434
|
4.2
|
0.9
|
1.0
|
C21
|
E:HWV501
|
4.3
|
0.7
|
1.0
|
CB
|
F:ASP434
|
4.6
|
98.2
|
1.0
|
CG
|
E:ASP434
|
4.7
|
0.1
|
1.0
|
CG
|
F:ASP434
|
4.7
|
0.5
|
1.0
|
C19
|
F:HWV501
|
4.9
|
85.1
|
1.0
|
C24
|
F:HWV501
|
4.9
|
85.1
|
1.0
|
CZ2
|
E:TRP370
|
4.9
|
81.8
|
1.0
|
CE1
|
F:HIS433
|
4.9
|
99.1
|
1.0
|
|
Reference:
K.L.Longenecker,
C.H.Park,
L.Bigelow.
Selective Inhibition of the Second Bromodomain of Bet Family Maintains Anti-Tumor Efficacy and Improves Tolerability To Be Published.
Page generated: Thu Aug 1 19:26:14 2024
|