Fluorine in PDB 4qzs: Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
Protein crystallography data
The structure of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1, PDB code: 4qzs
was solved by
S.W.Ember,
E.Schonbrunn,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
19.65 /
1.45
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.767,
44.898,
78.597,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
14 /
18.5
|
Other elements in 4qzs:
The structure of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
11;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
(pdb code 4qzs). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 11 binding sites of Fluorine where determined in the
Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1, PDB code: 4qzs:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 1 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F65
b:11.2
occ:1.00
|
F
|
A:YOF65
|
0.0
|
11.2
|
1.0
|
|
CE1
|
A:YOF65
|
1.3
|
9.0
|
1.0
|
|
CD1
|
A:YOF65
|
2.4
|
8.7
|
1.0
|
|
CZ
|
A:YOF65
|
2.4
|
8.8
|
1.0
|
|
HA
|
A:ILE161
|
2.8
|
11.1
|
1.0
|
|
OH
|
A:YOF65
|
2.8
|
10.7
|
1.0
|
|
HG22
|
A:VAL70
|
2.9
|
11.7
|
1.0
|
|
HG21
|
A:VAL70
|
2.9
|
11.7
|
1.0
|
|
O
|
A:LYS160
|
3.0
|
9.7
|
1.0
|
|
HG23
|
A:VAL70
|
3.0
|
11.7
|
1.0
|
|
CG2
|
A:VAL70
|
3.1
|
9.8
|
1.0
|
|
HA
|
A:LEU164
|
3.2
|
13.0
|
1.0
|
|
HB3
|
A:LYS160
|
3.4
|
9.6
|
1.0
|
|
C
|
A:LYS160
|
3.5
|
8.2
|
1.0
|
|
HD13
|
A:LEU164
|
3.5
|
12.8
|
1.0
|
|
HG22
|
A:ILE161
|
3.5
|
17.6
|
1.0
|
|
CG
|
A:YOF65
|
3.6
|
8.8
|
1.0
|
|
CA
|
A:ILE161
|
3.6
|
9.2
|
1.0
|
|
CE2
|
A:YOF65
|
3.6
|
9.7
|
1.0
|
|
HD11
|
A:LEU164
|
3.6
|
12.8
|
1.0
|
|
HB2
|
A:LEU164
|
3.8
|
13.0
|
1.0
|
|
N
|
A:ILE161
|
3.8
|
9.4
|
1.0
|
|
CA
|
A:LEU164
|
3.9
|
10.8
|
1.0
|
|
N
|
A:LEU164
|
4.0
|
10.3
|
1.0
|
|
CD1
|
A:LEU164
|
4.0
|
10.7
|
1.0
|
|
H
|
A:LEU164
|
4.0
|
12.3
|
1.0
|
|
CD2
|
A:YOF65
|
4.1
|
9.4
|
1.0
|
|
CB
|
A:LYS160
|
4.1
|
8.0
|
1.0
|
|
HB2
|
A:LYS160
|
4.2
|
9.6
|
1.0
|
|
CG2
|
A:ILE161
|
4.3
|
14.6
|
1.0
|
|
CB
|
A:LEU164
|
4.3
|
10.8
|
1.0
|
|
HG23
|
A:ILE161
|
4.4
|
17.6
|
1.0
|
|
HB
|
A:VAL69
|
4.4
|
11.9
|
1.0
|
|
CA
|
A:LYS160
|
4.4
|
8.3
|
1.0
|
|
HD23
|
A:LEU66
|
4.4
|
12.8
|
1.0
|
|
HG11
|
A:VAL69
|
4.4
|
13.1
|
1.0
|
|
C
|
A:GLU163
|
4.4
|
10.8
|
1.0
|
|
HD2
|
A:PRO165
|
4.5
|
16.0
|
1.0
|
|
H
|
A:ILE161
|
4.5
|
11.3
|
1.0
|
|
CB
|
A:ILE161
|
4.5
|
12.5
|
1.0
|
|
C
|
A:ILE161
|
4.5
|
9.2
|
1.0
|
|
HG12
|
A:VAL69
|
4.6
|
13.1
|
1.0
|
|
HD3
|
A:PRO165
|
4.6
|
16.0
|
1.0
|
|
H
|
A:GLU163
|
4.6
|
11.3
|
1.0
|
|
HA
|
A:LYS160
|
4.6
|
9.9
|
1.0
|
|
HA
|
A:LEU66
|
4.6
|
9.4
|
1.0
|
|
CB
|
A:VAL70
|
4.6
|
8.3
|
1.0
|
|
HB
|
A:ILE161
|
4.6
|
15.0
|
1.0
|
|
O
|
A:GLU163
|
4.6
|
11.7
|
1.0
|
|
HG
|
A:LEU66
|
4.7
|
11.2
|
1.0
|
|
HD12
|
A:LEU164
|
4.8
|
12.8
|
1.0
|
|
O
|
A:ILE161
|
4.8
|
9.2
|
1.0
|
|
CG
|
A:LEU164
|
4.8
|
9.8
|
1.0
|
|
HD21
|
A:LEU66
|
4.8
|
12.8
|
1.0
|
|
CB
|
A:YOF65
|
4.8
|
9.2
|
1.0
|
|
CG1
|
A:VAL69
|
4.9
|
10.9
|
1.0
|
|
O
|
A:YOF65
|
4.9
|
8.3
|
1.0
|
|
H
|
A:VAL70
|
4.9
|
9.4
|
1.0
|
|
CD
|
A:PRO165
|
4.9
|
13.4
|
1.0
|
|
HB
|
A:VAL70
|
5.0
|
9.9
|
1.0
|
|
CD2
|
A:LEU66
|
5.0
|
10.7
|
1.0
|
|
Fluorine binding site 2 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 2 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F97
b:7.2
occ:0.31
|
F
|
A:YOF97
|
0.0
|
7.2
|
0.3
|
|
CE2
|
A:YOF97
|
1.3
|
5.3
|
0.7
|
|
CE1
|
A:YOF97
|
1.4
|
6.8
|
0.3
|
|
CZ
|
A:YOF97
|
2.3
|
6.4
|
0.7
|
|
CD2
|
A:YOF97
|
2.4
|
5.7
|
0.7
|
|
CD1
|
A:YOF97
|
2.4
|
6.9
|
0.3
|
|
CZ
|
A:YOF97
|
2.4
|
6.8
|
0.3
|
|
OH
|
A:YOF97
|
2.7
|
6.8
|
0.7
|
|
O
|
A:HOH301
|
2.8
|
6.4
|
1.0
|
|
OH
|
A:YOF97
|
2.9
|
6.4
|
0.3
|
|
CB
|
A:YOF139
|
3.2
|
6.7
|
1.0
|
|
CG
|
A:YOF139
|
3.3
|
6.2
|
1.0
|
|
CD1
|
A:YOF139
|
3.3
|
6.7
|
1.0
|
|
NAP
|
A:JQ1201
|
3.5
|
6.2
|
1.0
|
|
NAO
|
A:JQ1201
|
3.5
|
6.1
|
1.0
|
|
HG13
|
A:ILE101
|
3.6
|
11.2
|
1.0
|
|
CE1
|
A:YOF97
|
3.6
|
6.5
|
0.7
|
|
HG21
|
A:VAL87
|
3.6
|
9.0
|
1.0
|
|
CG
|
A:YOF97
|
3.6
|
5.8
|
0.7
|
|
CG
|
A:YOF97
|
3.7
|
6.8
|
0.3
|
|
CE2
|
A:YOF97
|
3.7
|
6.8
|
0.3
|
|
HD22
|
A:ASN140
|
3.7
|
9.1
|
1.0
|
|
HG11
|
A:VAL87
|
4.1
|
8.7
|
1.0
|
|
CD2
|
A:YOF139
|
4.1
|
7.3
|
1.0
|
|
CD1
|
A:YOF97
|
4.1
|
6.5
|
0.7
|
|
CD2
|
A:YOF97
|
4.1
|
7.0
|
0.3
|
|
CE1
|
A:YOF139
|
4.2
|
7.9
|
1.0
|
|
HA
|
A:CYS136
|
4.2
|
8.1
|
1.0
|
|
ND2
|
A:ASN140
|
4.3
|
7.6
|
1.0
|
|
HG12
|
A:ILE101
|
4.4
|
11.2
|
1.0
|
|
CG1
|
A:ILE101
|
4.4
|
9.3
|
1.0
|
|
CAZ
|
A:JQ1201
|
4.4
|
5.6
|
1.0
|
|
CAV
|
A:JQ1201
|
4.5
|
5.9
|
1.0
|
|
HD21
|
A:ASN140
|
4.5
|
9.1
|
1.0
|
|
O
|
A:ASN135
|
4.5
|
7.1
|
1.0
|
|
HD11
|
A:LEU94
|
4.6
|
12.6
|
1.0
|
|
CG2
|
A:VAL87
|
4.6
|
7.5
|
1.0
|
|
F
|
A:YOF97
|
4.7
|
7.4
|
0.7
|
|
CA
|
A:YOF139
|
4.8
|
7.7
|
1.0
|
|
HB3
|
A:ASN135
|
4.8
|
7.7
|
1.0
|
|
F
|
A:YOF139
|
4.8
|
11.0
|
1.0
|
|
CE2
|
A:YOF139
|
4.8
|
7.2
|
1.0
|
|
CZ
|
A:YOF139
|
4.9
|
7.2
|
1.0
|
|
HD11
|
A:ILE101
|
4.9
|
11.3
|
1.0
|
|
HG22
|
A:VAL87
|
4.9
|
9.0
|
1.0
|
|
CB
|
A:YOF97
|
4.9
|
6.9
|
0.7
|
|
CB
|
A:YOF97
|
4.9
|
7.4
|
0.3
|
|
CG1
|
A:VAL87
|
5.0
|
7.3
|
1.0
|
|
Fluorine binding site 3 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 3 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F97
b:7.4
occ:0.69
|
F
|
A:YOF97
|
0.0
|
7.4
|
0.7
|
|
CE2
|
A:YOF97
|
1.3
|
6.8
|
0.3
|
|
CE1
|
A:YOF97
|
1.4
|
6.5
|
0.7
|
|
CZ
|
A:YOF97
|
2.3
|
6.8
|
0.3
|
|
CZ
|
A:YOF97
|
2.4
|
6.4
|
0.7
|
|
CD1
|
A:YOF97
|
2.4
|
6.5
|
0.7
|
|
CD2
|
A:YOF97
|
2.4
|
7.0
|
0.3
|
|
F
|
A:YOF98
|
2.5
|
8.7
|
0.5
|
|
OH
|
A:YOF97
|
2.5
|
6.4
|
0.3
|
|
OH
|
A:YOF97
|
2.7
|
6.8
|
0.7
|
|
HG21
|
A:ILE101
|
2.8
|
10.7
|
1.0
|
|
CE1
|
A:YOF98
|
2.9
|
8.9
|
0.5
|
|
CE2
|
A:YOF98
|
3.0
|
7.7
|
0.5
|
|
HB
|
A:VAL87
|
3.1
|
7.7
|
1.0
|
|
HB
|
A:ILE101
|
3.3
|
10.0
|
1.0
|
|
O
|
A:HOH311
|
3.3
|
9.1
|
1.0
|
|
CZ
|
A:YOF98
|
3.4
|
7.1
|
0.5
|
|
CZ
|
A:YOF98
|
3.4
|
8.8
|
0.5
|
|
CG2
|
A:ILE101
|
3.4
|
8.9
|
1.0
|
|
HG22
|
A:ILE101
|
3.5
|
10.7
|
1.0
|
|
OH
|
A:YOF98
|
3.5
|
6.5
|
0.5
|
|
OH
|
A:YOF98
|
3.6
|
9.3
|
0.5
|
|
CE1
|
A:YOF97
|
3.6
|
6.8
|
0.3
|
|
CD1
|
A:YOF98
|
3.6
|
8.7
|
0.5
|
|
CE2
|
A:YOF97
|
3.6
|
5.3
|
0.7
|
|
CD2
|
A:YOF98
|
3.6
|
7.3
|
0.5
|
|
O
|
A:HOH303
|
3.7
|
11.1
|
1.0
|
|
CG
|
A:YOF97
|
3.7
|
5.8
|
0.7
|
|
CG
|
A:YOF97
|
3.7
|
6.8
|
0.3
|
|
HG21
|
A:VAL87
|
3.7
|
9.0
|
1.0
|
|
CB
|
A:ILE101
|
3.8
|
8.4
|
1.0
|
|
HG13
|
A:ILE101
|
3.8
|
11.2
|
1.0
|
|
HB3
|
A:PRO104
|
3.8
|
13.0
|
1.0
|
|
HA
|
A:PRO104
|
3.9
|
11.4
|
1.0
|
|
CB
|
A:VAL87
|
4.0
|
6.4
|
1.0
|
|
HG23
|
A:VAL87
|
4.1
|
9.0
|
1.0
|
|
CD1
|
A:YOF97
|
4.1
|
6.9
|
0.3
|
|
CG2
|
A:VAL87
|
4.2
|
7.5
|
1.0
|
|
CD2
|
A:YOF97
|
4.2
|
5.7
|
0.7
|
|
HG11
|
A:VAL87
|
4.2
|
8.7
|
1.0
|
|
HG3
|
A:PRO104
|
4.2
|
13.7
|
1.0
|
|
HG23
|
A:ILE101
|
4.3
|
10.7
|
1.0
|
|
CG1
|
A:ILE101
|
4.3
|
9.3
|
1.0
|
|
CE1
|
A:YOF98
|
4.3
|
7.3
|
0.5
|
|
CE2
|
A:YOF98
|
4.4
|
8.3
|
0.5
|
|
H
|
A:VAL87
|
4.5
|
7.6
|
1.0
|
|
CG
|
A:YOF98
|
4.5
|
7.0
|
0.5
|
|
CB
|
A:PRO104
|
4.6
|
10.8
|
1.0
|
|
CG1
|
A:VAL87
|
4.6
|
7.3
|
1.0
|
|
CG
|
A:YOF98
|
4.6
|
8.1
|
0.5
|
|
CA
|
A:PRO104
|
4.7
|
9.5
|
1.0
|
|
F
|
A:YOF97
|
4.7
|
7.2
|
0.3
|
|
HG12
|
A:ILE101
|
4.8
|
11.2
|
1.0
|
|
HG12
|
A:VAL87
|
4.8
|
8.7
|
1.0
|
|
HD21
|
A:ASN135
|
4.8
|
9.7
|
1.0
|
|
CD1
|
A:YOF98
|
4.8
|
6.8
|
0.5
|
|
CG
|
A:PRO104
|
4.9
|
11.4
|
1.0
|
|
HB3
|
A:ASN135
|
4.9
|
7.7
|
1.0
|
|
O
|
A:ILE101
|
4.9
|
10.6
|
1.0
|
|
O
|
A:YOF97
|
4.9
|
8.5
|
1.0
|
|
CD2
|
A:YOF98
|
4.9
|
8.0
|
0.5
|
|
CB
|
A:YOF97
|
4.9
|
6.9
|
0.7
|
|
CB
|
A:YOF97
|
4.9
|
7.4
|
0.3
|
|
Fluorine binding site 4 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 4 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F98
b:8.0
occ:0.53
|
F
|
A:YOF98
|
0.0
|
8.0
|
0.5
|
|
CE2
|
A:YOF98
|
1.3
|
8.3
|
0.5
|
|
CE1
|
A:YOF98
|
1.4
|
7.3
|
0.5
|
|
CZ
|
A:YOF98
|
2.2
|
8.8
|
0.5
|
|
CD2
|
A:YOF98
|
2.4
|
8.0
|
0.5
|
|
CZ
|
A:YOF98
|
2.4
|
7.1
|
0.5
|
|
CD1
|
A:YOF98
|
2.4
|
6.8
|
0.5
|
|
H
|
A:ALA89
|
2.5
|
9.1
|
1.0
|
|
OH
|
A:YOF98
|
2.6
|
9.3
|
0.5
|
|
HB2
|
A:ALA89
|
2.7
|
10.7
|
1.0
|
|
O
|
A:VAL87
|
2.8
|
8.3
|
1.0
|
|
OH
|
A:YOF98
|
2.8
|
6.5
|
0.5
|
|
HB3
|
A:ALA89
|
2.9
|
10.7
|
1.0
|
|
HD2
|
A:PRO45
|
2.9
|
9.3
|
1.0
|
|
OD1
|
A:ASN44
|
2.9
|
11.2
|
1.0
|
|
CB
|
A:ALA89
|
3.2
|
8.9
|
1.0
|
|
N
|
A:ALA89
|
3.3
|
7.6
|
1.0
|
|
CE1
|
A:YOF98
|
3.5
|
8.9
|
0.5
|
|
HA
|
A:ASN44
|
3.6
|
11.4
|
1.0
|
|
HD3
|
A:PRO45
|
3.6
|
9.3
|
1.0
|
|
CG
|
A:YOF98
|
3.6
|
8.1
|
0.5
|
|
CD
|
A:PRO45
|
3.6
|
7.8
|
1.0
|
|
CE2
|
A:YOF98
|
3.7
|
7.7
|
0.5
|
|
CG
|
A:YOF98
|
3.7
|
7.0
|
0.5
|
|
O
|
A:HOH305
|
3.7
|
9.5
|
1.0
|
|
HB3
|
A:ASN44
|
3.8
|
11.5
|
1.0
|
|
CG
|
A:ASN44
|
3.8
|
9.8
|
1.0
|
|
HG12
|
A:VAL87
|
3.8
|
8.7
|
1.0
|
|
C
|
A:VAL87
|
3.8
|
7.0
|
1.0
|
|
CA
|
A:ALA89
|
3.9
|
7.6
|
1.0
|
|
HA
|
A:ASP88
|
3.9
|
8.7
|
1.0
|
|
HB1
|
A:ALA89
|
4.0
|
10.7
|
1.0
|
|
CD1
|
A:YOF98
|
4.1
|
8.7
|
0.5
|
|
CB
|
A:ASN44
|
4.1
|
9.6
|
1.0
|
|
CD2
|
A:YOF98
|
4.1
|
7.3
|
0.5
|
|
HB
|
A:VAL87
|
4.2
|
7.7
|
1.0
|
|
CA
|
A:ASN44
|
4.3
|
9.5
|
1.0
|
|
C
|
A:ASP88
|
4.3
|
7.5
|
1.0
|
|
O
|
A:HOH419
|
4.4
|
24.3
|
1.0
|
|
HA
|
A:ALA89
|
4.4
|
9.1
|
1.0
|
|
CA
|
A:ASP88
|
4.5
|
7.2
|
1.0
|
|
CG
|
A:PRO45
|
4.5
|
8.6
|
1.0
|
|
HG3
|
A:PRO45
|
4.5
|
10.3
|
1.0
|
|
HG2
|
A:PRO45
|
4.5
|
10.3
|
1.0
|
|
N
|
A:ASP88
|
4.6
|
6.4
|
1.0
|
|
CG1
|
A:VAL87
|
4.6
|
7.3
|
1.0
|
|
F
|
A:YOF98
|
4.6
|
8.7
|
0.5
|
|
CD1
|
A:YOF97
|
4.6
|
6.5
|
0.7
|
|
CD2
|
A:YOF97
|
4.7
|
7.0
|
0.3
|
|
CB
|
A:VAL87
|
4.7
|
6.4
|
1.0
|
|
H
|
A:VAL90
|
4.7
|
9.2
|
1.0
|
|
N
|
A:PRO45
|
4.8
|
8.2
|
1.0
|
|
ND2
|
A:ASN44
|
4.8
|
10.2
|
1.0
|
|
CA
|
A:VAL87
|
4.8
|
6.2
|
1.0
|
|
HG11
|
A:VAL87
|
4.9
|
8.7
|
1.0
|
|
CB
|
A:YOF98
|
4.9
|
8.2
|
0.5
|
|
CB
|
A:YOF98
|
4.9
|
7.5
|
0.5
|
|
Fluorine binding site 5 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 5 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F98
b:8.7
occ:0.47
|
F
|
A:YOF98
|
0.0
|
8.7
|
0.5
|
|
CE2
|
A:YOF98
|
1.2
|
7.7
|
0.5
|
|
CE1
|
A:YOF98
|
1.4
|
8.9
|
0.5
|
|
HB3
|
A:PRO104
|
2.2
|
13.0
|
1.0
|
|
CZ
|
A:YOF98
|
2.2
|
7.1
|
0.5
|
|
HG3
|
A:PRO104
|
2.3
|
13.7
|
1.0
|
|
CD2
|
A:YOF98
|
2.3
|
7.3
|
0.5
|
|
CZ
|
A:YOF98
|
2.4
|
8.8
|
0.5
|
|
CD1
|
A:YOF98
|
2.4
|
8.7
|
0.5
|
|
F
|
A:YOF97
|
2.5
|
7.4
|
0.7
|
|
OH
|
A:YOF98
|
2.6
|
6.5
|
0.5
|
|
OH
|
A:YOF98
|
2.8
|
9.3
|
0.5
|
|
CG
|
A:PRO104
|
2.9
|
11.4
|
1.0
|
|
CB
|
A:PRO104
|
2.9
|
10.8
|
1.0
|
|
HG2
|
A:PRO104
|
3.2
|
13.7
|
1.0
|
|
HA
|
A:PRO104
|
3.5
|
11.4
|
1.0
|
|
CE1
|
A:YOF98
|
3.5
|
7.3
|
0.5
|
|
O
|
A:HOH319
|
3.5
|
10.7
|
1.0
|
|
CG
|
A:YOF98
|
3.6
|
7.0
|
0.5
|
|
CE2
|
A:YOF97
|
3.6
|
6.8
|
0.3
|
|
HB2
|
A:PRO104
|
3.6
|
13.0
|
1.0
|
|
CE1
|
A:YOF97
|
3.6
|
6.5
|
0.7
|
|
CE2
|
A:YOF98
|
3.7
|
8.3
|
0.5
|
|
CG
|
A:YOF98
|
3.7
|
8.1
|
0.5
|
|
CA
|
A:PRO104
|
3.7
|
9.5
|
1.0
|
|
HG22
|
A:ILE101
|
3.8
|
10.7
|
1.0
|
|
O
|
A:HOH303
|
3.8
|
11.1
|
1.0
|
|
HG3
|
A:PRO45
|
4.0
|
10.3
|
1.0
|
|
CD1
|
A:YOF98
|
4.0
|
6.8
|
0.5
|
|
HG21
|
A:ILE101
|
4.0
|
10.7
|
1.0
|
|
CD2
|
A:YOF97
|
4.0
|
7.0
|
0.3
|
|
CD1
|
A:YOF97
|
4.0
|
6.5
|
0.7
|
|
CD2
|
A:YOF98
|
4.1
|
8.0
|
0.5
|
|
CD
|
A:PRO104
|
4.2
|
11.1
|
1.0
|
|
HB
|
A:VAL87
|
4.3
|
7.7
|
1.0
|
|
HG2
|
A:PRO45
|
4.3
|
10.3
|
1.0
|
|
HB
|
A:ILE101
|
4.3
|
10.0
|
1.0
|
|
CG2
|
A:ILE101
|
4.3
|
8.9
|
1.0
|
|
N
|
A:PRO104
|
4.4
|
9.7
|
1.0
|
|
HD3
|
A:PRO104
|
4.4
|
13.3
|
1.0
|
|
O
|
A:ILE101
|
4.5
|
10.6
|
1.0
|
|
O
|
A:HOH311
|
4.6
|
9.1
|
1.0
|
|
CG
|
A:PRO45
|
4.6
|
8.6
|
1.0
|
|
F
|
A:YOF98
|
4.6
|
8.0
|
0.5
|
|
O
|
A:HOH318
|
4.6
|
9.6
|
1.0
|
|
O
|
A:HOH312
|
4.7
|
7.6
|
1.0
|
|
CZ
|
A:YOF97
|
4.8
|
6.8
|
0.3
|
|
CZ
|
A:YOF97
|
4.8
|
6.4
|
0.7
|
|
CB
|
A:YOF98
|
4.8
|
7.5
|
0.5
|
|
CB
|
A:YOF98
|
4.9
|
8.2
|
0.5
|
|
H
|
A:VAL87
|
4.9
|
7.6
|
1.0
|
|
HD2
|
A:PRO104
|
4.9
|
13.3
|
1.0
|
|
CB
|
A:ILE101
|
4.9
|
8.4
|
1.0
|
|
OH
|
A:YOF97
|
4.9
|
6.4
|
0.3
|
|
C
|
A:PRO104
|
4.9
|
7.8
|
1.0
|
|
Fluorine binding site 6 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 6 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F118
b:16.6
occ:1.00
|
F
|
A:YOF118
|
0.0
|
16.6
|
1.0
|
|
CE1
|
A:YOF118
|
1.3
|
11.8
|
1.0
|
|
CZ
|
A:YOF118
|
2.4
|
11.3
|
1.0
|
|
CD1
|
A:YOF118
|
2.4
|
9.5
|
1.0
|
|
HB3
|
A:ASN52
|
2.5
|
14.0
|
0.5
|
|
OH
|
A:YOF118
|
2.8
|
12.4
|
1.0
|
|
OE2
|
A:GLU49
|
2.9
|
15.6
|
1.0
|
|
HB2
|
A:ASN52
|
2.9
|
14.0
|
0.5
|
|
HG3
|
A:GLU49
|
2.9
|
18.6
|
1.0
|
|
HB2
|
A:ASN52
|
3.0
|
11.7
|
0.5
|
|
HB3
|
A:ASN52
|
3.0
|
11.7
|
0.5
|
|
CB
|
A:ASN52
|
3.1
|
11.6
|
0.5
|
|
C
|
A:SER51
|
3.2
|
10.9
|
0.5
|
|
H
|
A:ASN52
|
3.2
|
11.3
|
0.5
|
|
N
|
A:ASN52
|
3.2
|
9.4
|
0.5
|
|
CB
|
A:ASN52
|
3.4
|
9.8
|
0.5
|
|
CD
|
A:GLU49
|
3.4
|
15.9
|
1.0
|
|
O
|
A:SER51
|
3.4
|
11.1
|
0.5
|
|
C
|
A:SER51
|
3.4
|
10.6
|
0.5
|
|
HA
|
A:SER51
|
3.4
|
14.2
|
0.5
|
|
N
|
A:ASN52
|
3.4
|
9.5
|
0.5
|
|
CG
|
A:GLU49
|
3.6
|
15.5
|
1.0
|
|
N
|
A:SER51
|
3.6
|
11.8
|
0.5
|
|
CG
|
A:YOF118
|
3.6
|
9.0
|
1.0
|
|
CE2
|
A:YOF118
|
3.6
|
10.6
|
1.0
|
|
HA
|
A:SER51
|
3.6
|
14.6
|
0.5
|
|
CA
|
A:SER51
|
3.7
|
11.9
|
0.5
|
|
N
|
A:SER51
|
3.7
|
12.0
|
0.5
|
|
H
|
A:ASN52
|
3.7
|
11.4
|
0.5
|
|
CA
|
A:SER51
|
3.8
|
12.2
|
0.5
|
|
H
|
A:SER51
|
3.8
|
14.2
|
0.5
|
|
CA
|
A:ASN52
|
3.8
|
10.2
|
0.5
|
|
HB2
|
A:GLU49
|
3.8
|
17.1
|
1.0
|
|
H
|
A:SER51
|
3.9
|
14.4
|
0.5
|
|
HD2
|
A:LYS55
|
3.9
|
13.8
|
1.0
|
|
CA
|
A:ASN52
|
3.9
|
9.3
|
0.5
|
|
HD3
|
A:LYS55
|
3.9
|
13.8
|
1.0
|
|
O
|
A:SER51
|
3.9
|
10.6
|
0.5
|
|
HD21
|
A:ASN52
|
4.0
|
16.3
|
0.5
|
|
C
|
A:THR50
|
4.0
|
11.2
|
1.0
|
|
CD2
|
A:YOF118
|
4.1
|
10.3
|
1.0
|
|
HB3
|
A:LYS55
|
4.1
|
14.1
|
1.0
|
|
CB
|
A:GLU49
|
4.3
|
14.2
|
1.0
|
|
HB2
|
A:LYS55
|
4.3
|
14.1
|
1.0
|
|
OE1
|
A:GLU49
|
4.3
|
17.1
|
1.0
|
|
CG
|
A:ASN52
|
4.3
|
13.2
|
0.5
|
|
HA
|
A:THR50
|
4.3
|
12.2
|
1.0
|
|
CD
|
A:LYS55
|
4.4
|
11.5
|
1.0
|
|
HG2
|
A:GLU49
|
4.4
|
18.6
|
1.0
|
|
C
|
A:GLU49
|
4.4
|
9.5
|
1.0
|
|
O
|
A:GLU49
|
4.4
|
10.0
|
1.0
|
|
O
|
A:THR50
|
4.4
|
11.3
|
1.0
|
|
N
|
A:THR50
|
4.5
|
10.1
|
1.0
|
|
CL
|
A:CL204
|
4.5
|
31.1
|
1.0
|
|
ND2
|
A:ASN52
|
4.5
|
13.6
|
0.5
|
|
CA
|
A:THR50
|
4.5
|
10.2
|
1.0
|
|
HA
|
A:ASN52
|
4.6
|
12.2
|
0.5
|
|
O
|
A:ASN52
|
4.6
|
8.7
|
0.5
|
|
O
|
A:ASN52
|
4.6
|
9.1
|
0.5
|
|
HA
|
A:ASN52
|
4.6
|
11.2
|
0.5
|
|
HD22
|
A:ASN52
|
4.6
|
12.9
|
0.5
|
|
CB
|
A:LYS55
|
4.6
|
11.8
|
1.0
|
|
CG
|
A:ASN52
|
4.7
|
10.8
|
0.5
|
|
C
|
A:ASN52
|
4.8
|
8.6
|
0.5
|
|
C
|
A:ASN52
|
4.8
|
9.0
|
0.5
|
|
HZ1
|
A:LYS57
|
4.8
|
14.9
|
1.0
|
|
H
|
A:THR50
|
4.8
|
12.1
|
1.0
|
|
CB
|
A:YOF118
|
4.9
|
9.4
|
1.0
|
|
Fluorine binding site 7 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 7 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F119
b:8.6
occ:0.69
|
F
|
A:YOF119
|
0.0
|
8.6
|
0.7
|
|
CE2
|
A:YOF119
|
1.2
|
6.0
|
0.3
|
|
CE1
|
A:YOF119
|
1.3
|
8.1
|
0.7
|
|
CZ
|
A:YOF119
|
2.0
|
5.5
|
0.3
|
|
HG
|
A:LEU114
|
2.2
|
9.7
|
1.0
|
|
OH
|
A:YOF119
|
2.3
|
4.8
|
0.3
|
|
CZ
|
A:YOF119
|
2.4
|
8.2
|
0.7
|
|
CD1
|
A:YOF119
|
2.4
|
7.4
|
0.7
|
|
CD2
|
A:YOF119
|
2.4
|
6.2
|
0.3
|
|
OH
|
A:YOF119
|
2.8
|
9.2
|
0.7
|
|
HB2
|
A:ARG113
|
2.8
|
8.3
|
1.0
|
|
HG
|
A:CYS125
|
2.9
|
10.4
|
1.0
|
|
HG22
|
A:ILE110
|
3.0
|
8.3
|
1.0
|
|
HB3
|
A:ARG113
|
3.0
|
8.3
|
1.0
|
|
HD23
|
A:LEU114
|
3.1
|
10.3
|
1.0
|
|
CG
|
A:LEU114
|
3.1
|
8.1
|
1.0
|
|
HD21
|
A:LEU114
|
3.2
|
10.3
|
1.0
|
|
H
|
A:LEU114
|
3.2
|
9.0
|
1.0
|
|
CD2
|
A:LEU114
|
3.3
|
8.6
|
1.0
|
|
N
|
A:LEU114
|
3.3
|
7.5
|
1.0
|
|
CB
|
A:ARG113
|
3.3
|
7.0
|
1.0
|
|
O
|
A:ILE110
|
3.4
|
7.3
|
1.0
|
|
CE1
|
A:YOF119
|
3.4
|
6.2
|
0.3
|
|
HB2
|
A:CYS125
|
3.5
|
8.4
|
1.0
|
|
HA
|
A:LEU114
|
3.6
|
10.4
|
1.0
|
|
CG
|
A:YOF119
|
3.6
|
6.7
|
0.3
|
|
CE2
|
A:YOF119
|
3.6
|
8.3
|
0.7
|
|
CG
|
A:YOF119
|
3.6
|
8.0
|
0.7
|
|
C
|
A:ARG113
|
3.7
|
8.0
|
1.0
|
|
SG
|
A:CYS125
|
3.7
|
8.7
|
1.0
|
|
HA
|
A:ILE110
|
3.7
|
6.7
|
1.0
|
|
CA
|
A:LEU114
|
3.8
|
8.7
|
1.0
|
|
CG2
|
A:ILE110
|
3.9
|
6.9
|
1.0
|
|
HG21
|
A:ILE110
|
3.9
|
8.3
|
1.0
|
|
CB
|
A:LEU114
|
3.9
|
8.6
|
1.0
|
|
CD1
|
A:YOF119
|
4.0
|
6.6
|
0.3
|
|
HD11
|
A:LEU114
|
4.0
|
10.9
|
1.0
|
|
CB
|
A:CYS125
|
4.0
|
7.0
|
1.0
|
|
CD1
|
A:LEU114
|
4.1
|
9.1
|
1.0
|
|
CA
|
A:ARG113
|
4.1
|
7.7
|
1.0
|
|
HA
|
A:CYS125
|
4.1
|
7.0
|
1.0
|
|
CD2
|
A:YOF119
|
4.1
|
8.7
|
0.7
|
|
C
|
A:ILE110
|
4.2
|
6.8
|
1.0
|
|
O
|
A:ARG113
|
4.3
|
9.4
|
1.0
|
|
HD22
|
A:LEU114
|
4.3
|
10.3
|
1.0
|
|
HD12
|
A:LEU114
|
4.3
|
10.9
|
1.0
|
|
HD3
|
A:ARG113
|
4.3
|
8.8
|
1.0
|
|
HB2
|
A:LEU114
|
4.3
|
10.3
|
1.0
|
|
CA
|
A:ILE110
|
4.3
|
5.6
|
1.0
|
|
HD2
|
A:ARG113
|
4.4
|
8.8
|
1.0
|
|
F
|
A:YOF119
|
4.5
|
7.0
|
0.3
|
|
HG23
|
A:ILE110
|
4.5
|
8.3
|
1.0
|
|
CG
|
A:ARG113
|
4.6
|
7.4
|
1.0
|
|
HG12
|
A:ILE110
|
4.6
|
7.6
|
1.0
|
|
CA
|
A:CYS125
|
4.6
|
5.8
|
1.0
|
|
CD
|
A:ARG113
|
4.7
|
7.4
|
1.0
|
|
CB
|
A:ILE110
|
4.7
|
6.8
|
1.0
|
|
H
|
A:ARG113
|
4.7
|
9.4
|
1.0
|
|
HD21
|
A:LEU63
|
4.7
|
8.9
|
1.0
|
|
HB3
|
A:LEU114
|
4.7
|
10.3
|
1.0
|
|
N
|
A:ARG113
|
4.8
|
7.8
|
1.0
|
|
HB3
|
A:CYS125
|
4.9
|
8.4
|
1.0
|
|
HA
|
A:ARG113
|
4.9
|
9.2
|
1.0
|
|
CB
|
A:YOF119
|
4.9
|
8.4
|
0.7
|
|
HD13
|
A:LEU114
|
4.9
|
10.9
|
1.0
|
|
CB
|
A:YOF119
|
4.9
|
7.2
|
0.3
|
|
Fluorine binding site 8 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 8 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 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 the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F119
b:7.0
occ:0.31
|
F
|
A:YOF119
|
0.0
|
7.0
|
0.3
|
|
CE2
|
A:YOF119
|
1.1
|
8.3
|
0.7
|
|
CE1
|
A:YOF119
|
1.4
|
6.2
|
0.3
|
|
CZ
|
A:YOF119
|
2.1
|
8.2
|
0.7
|
|
CD2
|
A:YOF119
|
2.2
|
8.7
|
0.7
|
|
CD1
|
A:YOF119
|
2.4
|
6.6
|
0.3
|
|
CZ
|
A:YOF119
|
2.4
|
5.5
|
0.3
|
|
OD2
|
A:ASP128
|
2.5
|
9.2
|
1.0
|
|
OH
|
A:YOF119
|
2.6
|
9.2
|
0.7
|
|
OH
|
A:YOF119
|
2.9
|
4.8
|
0.3
|
|
HH11
|
A:ARG113
|
2.9
|
10.6
|
1.0
|
|
HD3
|
A:ARG113
|
3.1
|
8.8
|
1.0
|
|
HB3
|
A:GLU124
|
3.1
|
9.4
|
1.0
|
|
HA
|
A:CYS125
|
3.3
|
7.0
|
1.0
|
|
CE1
|
A:YOF119
|
3.4
|
8.1
|
0.7
|
|
O
|
A:HOH362
|
3.4
|
23.9
|
1.0
|
|
CG
|
A:YOF119
|
3.4
|
8.0
|
0.7
|
|
O
|
A:GLU124
|
3.4
|
8.6
|
1.0
|
|
CG
|
A:ASP128
|
3.5
|
8.2
|
1.0
|
|
O
|
A:HOH406
|
3.5
|
24.9
|
1.0
|
|
NH1
|
A:ARG113
|
3.6
|
8.8
|
1.0
|
|
CG
|
A:YOF119
|
3.6
|
6.7
|
0.3
|
|
CE2
|
A:YOF119
|
3.7
|
6.0
|
0.3
|
|
C
|
A:GLU124
|
3.7
|
8.0
|
1.0
|
|
CD1
|
A:YOF119
|
3.9
|
7.4
|
0.7
|
|
HH12
|
A:ARG113
|
3.9
|
10.6
|
1.0
|
|
CB
|
A:GLU124
|
4.0
|
7.9
|
1.0
|
|
CD
|
A:ARG113
|
4.0
|
7.4
|
1.0
|
|
N
|
A:CYS125
|
4.0
|
6.2
|
1.0
|
|
OD1
|
A:ASP128
|
4.0
|
9.7
|
1.0
|
|
HD2
|
A:ARG113
|
4.0
|
8.8
|
1.0
|
|
CA
|
A:CYS125
|
4.1
|
5.8
|
1.0
|
|
HB2
|
A:GLU124
|
4.1
|
9.4
|
1.0
|
|
CD2
|
A:YOF119
|
4.1
|
6.2
|
0.3
|
|
HB2
|
A:ASP128
|
4.1
|
8.3
|
1.0
|
|
CD2
|
A:YOF118
|
4.3
|
10.3
|
1.0
|
|
CE2
|
A:YOF118
|
4.4
|
10.6
|
1.0
|
|
HB2
|
A:CYS125
|
4.4
|
8.4
|
1.0
|
|
HB3
|
A:ARG113
|
4.4
|
8.3
|
1.0
|
|
O
|
A:HOH399
|
4.4
|
29.2
|
1.0
|
|
CB
|
A:ASP128
|
4.4
|
6.9
|
1.0
|
|
CA
|
A:GLU124
|
4.4
|
8.0
|
1.0
|
|
F
|
A:YOF119
|
4.5
|
8.6
|
0.7
|
|
H
|
A:CYS125
|
4.5
|
7.5
|
1.0
|
|
CZ
|
A:ARG113
|
4.5
|
7.8
|
1.0
|
|
NE
|
A:ARG113
|
4.7
|
7.4
|
1.0
|
|
CB
|
A:YOF119
|
4.7
|
8.4
|
0.7
|
|
HA
|
A:GLU124
|
4.8
|
9.6
|
1.0
|
|
CB
|
A:CYS125
|
4.8
|
7.0
|
1.0
|
|
HE3
|
A:LYS55
|
4.8
|
11.3
|
1.0
|
|
H
|
A:ASP128
|
4.8
|
8.8
|
1.0
|
|
CB
|
A:YOF119
|
4.8
|
7.2
|
0.3
|
|
OE1
|
A:GLU124
|
4.9
|
10.9
|
1.0
|
|
HB2
|
A:ARG113
|
5.0
|
8.3
|
1.0
|
|
HB3
|
A:ASP128
|
5.0
|
8.3
|
1.0
|
|
Fluorine binding site 9 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 9 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F137
b:11.0
occ:0.63
|
F
|
A:YOF137
|
0.0
|
11.0
|
0.6
|
|
CE2
|
A:YOF137
|
1.2
|
5.7
|
0.4
|
|
CE1
|
A:YOF137
|
1.3
|
9.7
|
0.6
|
|
CZ
|
A:YOF137
|
2.1
|
6.1
|
0.4
|
|
CD2
|
A:YOF137
|
2.3
|
5.9
|
0.4
|
|
CD1
|
A:YOF137
|
2.4
|
9.4
|
0.6
|
|
CZ
|
A:YOF137
|
2.4
|
10.3
|
0.6
|
|
OH
|
A:YOF137
|
2.4
|
7.1
|
0.4
|
|
HB3
|
A:PHE133
|
2.6
|
9.6
|
1.0
|
|
OH
|
A:YOF137
|
2.9
|
11.1
|
0.6
|
|
OE1
|
A:GLU154
|
2.9
|
11.5
|
1.0
|
|
O
|
A:HOH328
|
3.2
|
14.4
|
1.0
|
|
OE2
|
A:GLU154
|
3.3
|
13.3
|
1.0
|
|
CD
|
A:GLU154
|
3.3
|
11.5
|
1.0
|
|
CE1
|
A:YOF137
|
3.4
|
6.7
|
0.4
|
|
CB
|
A:PHE133
|
3.5
|
8.0
|
1.0
|
|
CG
|
A:YOF137
|
3.6
|
6.1
|
0.4
|
|
CG
|
A:YOF137
|
3.6
|
9.0
|
0.6
|
|
HB2
|
A:PHE133
|
3.6
|
9.6
|
1.0
|
|
CE2
|
A:YOF137
|
3.6
|
10.7
|
0.6
|
|
O
|
A:HOH397
|
3.7
|
22.1
|
1.0
|
|
CD1
|
A:YOF137
|
4.0
|
6.6
|
0.4
|
|
O
|
A:PHE133
|
4.0
|
7.8
|
1.0
|
|
C
|
A:PHE133
|
4.0
|
7.7
|
1.0
|
|
CD2
|
A:YOF137
|
4.1
|
10.4
|
0.6
|
|
HA
|
A:THR134
|
4.1
|
9.4
|
1.0
|
|
CA
|
A:PHE133
|
4.4
|
6.5
|
1.0
|
|
N
|
A:THR134
|
4.4
|
7.9
|
1.0
|
|
CG
|
A:PHE133
|
4.4
|
8.7
|
1.0
|
|
O
|
A:HOH471
|
4.5
|
29.2
|
1.0
|
|
F
|
A:YOF137
|
4.5
|
6.8
|
0.4
|
|
HB2
|
A:GLU154
|
4.6
|
10.8
|
1.0
|
|
HG1
|
A:THR134
|
4.6
|
14.9
|
1.0
|
|
CG
|
A:GLU154
|
4.6
|
9.7
|
1.0
|
|
HA
|
A:PHE133
|
4.6
|
7.8
|
1.0
|
|
H
|
A:THR134
|
4.8
|
9.5
|
1.0
|
|
HG3
|
A:GLU154
|
4.8
|
11.7
|
1.0
|
|
CA
|
A:THR134
|
4.8
|
7.8
|
1.0
|
|
CB
|
A:YOF137
|
4.8
|
6.3
|
0.4
|
|
CB
|
A:YOF137
|
4.8
|
7.8
|
0.6
|
|
CB
|
A:GLU154
|
5.0
|
9.0
|
1.0
|
|
HD1
|
A:PHE133
|
5.0
|
11.0
|
1.0
|
|
Fluorine binding site 10 out
of 11 in 4qzs
Go back to
Fluorine Binding Sites List in 4qzs
Fluorine binding site 10 out
of 11 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F137
b:6.8
occ:0.37
|
F
|
A:YOF137
|
0.0
|
6.8
|
0.4
|
|
CE2
|
A:YOF137
|
1.2
|
10.7
|
0.6
|
|
CE1
|
A:YOF137
|
1.4
|
6.7
|
0.4
|
|
CZ
|
A:YOF137
|
2.1
|
10.3
|
0.6
|
|
HB3
|
A:ALA150
|
2.3
|
9.6
|
1.0
|
|
CD2
|
A:YOF137
|
2.3
|
10.4
|
0.6
|
|
CZ
|
A:YOF137
|
2.4
|
6.1
|
0.4
|
|
CD1
|
A:YOF137
|
2.4
|
6.6
|
0.4
|
|
OH
|
A:YOF137
|
2.5
|
11.1
|
0.6
|
|
HG3
|
A:GLU151
|
2.6
|
19.7
|
1.0
|
|
HG11
|
A:VAL147
|
2.7
|
12.2
|
1.0
|
|
OH
|
A:YOF137
|
2.8
|
7.1
|
0.4
|
|
O
|
A:VAL147
|
2.9
|
9.1
|
1.0
|
|
HA
|
A:VAL147
|
3.0
|
9.6
|
1.0
|
|
CB
|
A:ALA150
|
3.2
|
8.0
|
1.0
|
|
HB1
|
A:ALA150
|
3.2
|
9.6
|
1.0
|
|
HG12
|
A:VAL147
|
3.3
|
12.2
|
1.0
|
|
H
|
A:GLU151
|
3.3
|
9.4
|
1.0
|
|
CG1
|
A:VAL147
|
3.4
|
10.1
|
1.0
|
|
CE1
|
A:YOF137
|
3.4
|
9.7
|
0.6
|
|
CG
|
A:GLU151
|
3.5
|
16.4
|
1.0
|
|
N
|
A:GLU151
|
3.6
|
7.8
|
1.0
|
|
CG
|
A:YOF137
|
3.6
|
9.0
|
0.6
|
|
HG2
|
A:GLU151
|
3.6
|
19.7
|
1.0
|
|
C
|
A:VAL147
|
3.7
|
8.3
|
1.0
|
|
CA
|
A:VAL147
|
3.7
|
8.0
|
1.0
|
|
CE2
|
A:YOF137
|
3.7
|
5.7
|
0.4
|
|
CG
|
A:YOF137
|
3.7
|
6.1
|
0.4
|
|
HB2
|
A:ALA150
|
3.8
|
9.6
|
1.0
|
|
C
|
A:ALA150
|
4.0
|
8.1
|
1.0
|
|
HA
|
A:GLU151
|
4.0
|
11.8
|
1.0
|
|
CB
|
A:VAL147
|
4.0
|
9.0
|
1.0
|
|
CD1
|
A:YOF137
|
4.0
|
9.4
|
0.6
|
|
CA
|
A:ALA150
|
4.1
|
7.5
|
1.0
|
|
CD2
|
A:YOF137
|
4.2
|
5.9
|
0.4
|
|
CA
|
A:GLU151
|
4.2
|
9.8
|
1.0
|
|
HG13
|
A:VAL147
|
4.2
|
12.2
|
1.0
|
|
HG23
|
A:VAL147
|
4.2
|
11.2
|
1.0
|
|
CB
|
A:GLU151
|
4.3
|
12.3
|
1.0
|
|
HG
|
A:CYS136
|
4.3
|
10.1
|
1.0
|
|
H
|
A:ALA150
|
4.4
|
8.3
|
1.0
|
|
HB3
|
A:CYS136
|
4.4
|
9.2
|
1.0
|
|
CD
|
A:GLU151
|
4.4
|
21.0
|
1.0
|
|
HG21
|
A:VAL147
|
4.4
|
11.2
|
1.0
|
|
CG2
|
A:VAL147
|
4.5
|
9.4
|
1.0
|
|
F
|
A:YOF137
|
4.5
|
11.0
|
0.6
|
|
HB2
|
A:GLU151
|
4.6
|
14.8
|
1.0
|
|
OE2
|
A:GLU151
|
4.6
|
23.8
|
1.0
|
|
N
|
A:ALA150
|
4.6
|
6.9
|
1.0
|
|
O
|
A:ALA150
|
4.7
|
8.4
|
1.0
|
|
SG
|
A:CYS136
|
4.9
|
8.4
|
1.0
|
|
CB
|
A:YOF137
|
4.9
|
7.8
|
0.6
|
|
HB
|
A:VAL147
|
4.9
|
10.8
|
1.0
|
|
HA
|
A:ALA150
|
4.9
|
9.0
|
1.0
|
|
CB
|
A:YOF137
|
4.9
|
6.3
|
0.4
|
|
O
|
A:ILE146
|
4.9
|
6.7
|
1.0
|
|
N
|
A:LEU148
|
4.9
|
8.4
|
1.0
|
|
N
|
A:VAL147
|
5.0
|
7.1
|
1.0
|
|
Reference:
N.K.Mishra,
A.K.Urick,
S.Ember,
E.Schonbrunn,
W.C.Pomerantz.
Fluorinated Aromatic Amino Acids Are Sensitive 19F uc(Nmr) Probes For Bromodomain-Ligand Interactions. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25290579
DOI: 10.1021/CB5007344
Page generated: Thu Aug 1 05:30:54 2024
|
