Fluorine in PDB 6wok: Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
Protein crystallography data
The structure of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6, PDB code: 6wok
was solved by
J.R.Kiefer,
M.Vinogradova,
J.Liang,
B.Zhang,
X.Wang,
S.Labadie,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
38.45 /
2.31
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.609,
59.102,
94.718,
86.61,
74.78,
63.29
|
R / Rfree (%)
|
17.2 /
25
|
Other elements in 6wok:
The structure of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 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 Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
(pdb code 6wok). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6, PDB code: 6wok:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 1 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:49.1
occ:0.74
|
F22
|
A:U6D601
|
0.0
|
49.1
|
0.7
|
C22
|
A:G9J602
|
0.8
|
48.2
|
0.3
|
C19
|
A:U6D601
|
1.4
|
48.8
|
0.7
|
C23
|
A:G9J602
|
1.6
|
50.6
|
0.3
|
C21
|
A:G9J602
|
1.9
|
47.5
|
0.3
|
C18
|
A:U6D601
|
2.3
|
48.0
|
0.7
|
C20
|
A:U6D601
|
2.4
|
52.2
|
0.7
|
C21
|
A:U6D601
|
2.4
|
46.5
|
0.7
|
C24
|
A:G9J602
|
2.7
|
51.6
|
0.3
|
C20
|
A:G9J602
|
2.9
|
43.5
|
0.3
|
CA
|
A:GLY521
|
3.0
|
35.7
|
1.0
|
C25
|
A:G9J602
|
3.2
|
45.7
|
0.3
|
C
|
A:GLY521
|
3.4
|
47.4
|
1.0
|
O
|
A:GLY521
|
3.4
|
38.5
|
1.0
|
N17
|
A:U6D601
|
3.6
|
39.7
|
0.7
|
CE
|
A:MET388
|
3.7
|
31.0
|
1.0
|
O26
|
A:G9J602
|
3.9
|
55.3
|
0.3
|
C2
|
A:U6D601
|
3.9
|
41.4
|
0.7
|
CD2
|
A:LEU384
|
4.1
|
33.3
|
1.0
|
C3
|
A:G9J602
|
4.2
|
40.9
|
0.3
|
N
|
A:GLY521
|
4.3
|
35.4
|
1.0
|
N
|
A:MET522
|
4.4
|
39.5
|
1.0
|
CD1
|
A:LEU525
|
4.4
|
63.9
|
1.0
|
CG
|
A:LEU525
|
4.4
|
57.8
|
1.0
|
C1
|
A:G9J602
|
4.5
|
39.0
|
0.3
|
CG2
|
A:ILE424
|
4.5
|
66.5
|
1.0
|
CD1
|
A:LEU384
|
4.6
|
48.6
|
1.0
|
CG1
|
A:ILE424
|
4.7
|
51.1
|
1.0
|
C4
|
A:U6D601
|
4.7
|
39.5
|
0.7
|
C15
|
A:U6D601
|
4.8
|
40.4
|
0.7
|
C2
|
A:G9J602
|
4.8
|
39.9
|
0.3
|
CG
|
A:LEU384
|
4.9
|
48.4
|
1.0
|
F39
|
A:U6D601
|
4.9
|
49.9
|
0.7
|
C23
|
A:U6D601
|
5.0
|
46.9
|
0.7
|
CB
|
A:HIS524
|
5.0
|
60.5
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 2 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:53.7
occ:0.74
|
F29
|
A:U6D601
|
0.0
|
53.7
|
0.7
|
C28
|
A:U6D601
|
1.3
|
45.1
|
0.7
|
C14
|
A:G9J602
|
1.8
|
47.8
|
0.3
|
C27
|
A:U6D601
|
2.4
|
46.9
|
0.7
|
C23
|
A:U6D601
|
2.4
|
46.9
|
0.7
|
C13
|
A:G9J602
|
2.4
|
46.7
|
0.3
|
C4
|
A:G9J602
|
2.5
|
42.6
|
0.3
|
C15
|
A:U6D601
|
2.8
|
40.4
|
0.7
|
C15
|
A:G9J602
|
2.9
|
47.7
|
0.3
|
CE
|
A:MET343
|
3.1
|
53.2
|
1.0
|
CB
|
A:LEU346
|
3.3
|
46.8
|
1.0
|
O5
|
A:G9J602
|
3.3
|
43.1
|
0.3
|
SD
|
A:MET343
|
3.6
|
70.8
|
1.0
|
C24
|
A:U6D601
|
3.6
|
51.2
|
0.7
|
C26
|
A:U6D601
|
3.6
|
49.0
|
0.7
|
N17
|
A:U6D601
|
3.7
|
39.7
|
0.7
|
C3
|
A:G9J602
|
3.7
|
40.9
|
0.3
|
C18
|
A:G9J602
|
3.7
|
50.3
|
0.3
|
C14
|
A:U6D601
|
4.0
|
42.1
|
0.7
|
OG1
|
A:THR347
|
4.0
|
71.5
|
1.0
|
C20
|
A:G9J602
|
4.0
|
43.5
|
0.3
|
C
|
A:LEU346
|
4.1
|
47.9
|
1.0
|
N
|
A:THR347
|
4.1
|
44.5
|
1.0
|
C16
|
A:G9J602
|
4.1
|
51.4
|
0.3
|
C25
|
A:U6D601
|
4.1
|
47.6
|
0.7
|
C18
|
A:U6D601
|
4.1
|
48.0
|
0.7
|
CD1
|
A:LEU346
|
4.2
|
39.4
|
1.0
|
CA
|
A:LEU346
|
4.3
|
50.2
|
1.0
|
N12
|
A:U6D601
|
4.3
|
43.2
|
0.7
|
CG
|
A:LEU346
|
4.4
|
43.6
|
1.0
|
C17
|
A:G9J602
|
4.4
|
49.3
|
0.3
|
C25
|
A:G9J602
|
4.4
|
45.7
|
0.3
|
C21
|
A:G9J602
|
4.5
|
47.5
|
0.3
|
O
|
A:MET343
|
4.5
|
68.7
|
1.0
|
O
|
A:LEU346
|
4.5
|
42.7
|
1.0
|
C21
|
A:U6D601
|
4.5
|
46.5
|
0.7
|
CA
|
A:THR347
|
4.5
|
49.7
|
1.0
|
C6
|
A:G9J602
|
4.6
|
42.1
|
0.3
|
CD2
|
A:LEU525
|
4.7
|
51.4
|
1.0
|
O30
|
A:U6D601
|
4.7
|
54.2
|
0.7
|
F39
|
A:U6D601
|
4.8
|
49.9
|
0.7
|
C19
|
A:U6D601
|
4.9
|
48.8
|
0.7
|
CA
|
A:MET343
|
4.9
|
65.2
|
1.0
|
CB
|
A:THR347
|
4.9
|
57.4
|
1.0
|
C2
|
A:G9J602
|
4.9
|
39.9
|
0.3
|
|
Fluorine binding site 3 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 3 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:69.3
occ:0.74
|
F38
|
A:U6D601
|
0.0
|
69.3
|
0.7
|
C37
|
A:U6D601
|
1.4
|
61.5
|
0.7
|
C35
|
A:U6D601
|
2.4
|
56.8
|
0.7
|
CD1
|
A:LEU539
|
3.0
|
87.5
|
1.0
|
C34
|
A:U6D601
|
3.4
|
53.8
|
0.7
|
C36
|
A:U6D601
|
3.8
|
56.1
|
0.7
|
CA
|
A:PRO535
|
4.0
|
70.5
|
1.0
|
CG
|
A:LEU539
|
4.2
|
89.2
|
1.0
|
CD2
|
A:LEU539
|
4.3
|
86.5
|
1.0
|
CB
|
A:PRO535
|
4.3
|
64.5
|
1.0
|
N33
|
A:U6D601
|
4.3
|
63.6
|
0.7
|
N
|
A:PRO535
|
4.4
|
67.6
|
1.0
|
CG
|
A:PRO535
|
4.5
|
60.7
|
1.0
|
OD1
|
A:ASP351
|
4.5
|
70.2
|
1.0
|
CD
|
A:PRO535
|
4.8
|
56.2
|
1.0
|
CB
|
A:LEU539
|
4.8
|
81.9
|
1.0
|
C
|
A:VAL534
|
4.8
|
70.7
|
1.0
|
O
|
A:VAL534
|
4.9
|
74.6
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 4 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:49.9
occ:0.74
|
F39
|
A:U6D601
|
0.0
|
49.9
|
0.7
|
C18
|
A:G9J602
|
1.3
|
50.3
|
0.3
|
C24
|
A:U6D601
|
1.4
|
51.2
|
0.7
|
C17
|
A:G9J602
|
2.2
|
49.3
|
0.3
|
C25
|
A:U6D601
|
2.4
|
47.6
|
0.7
|
C23
|
A:U6D601
|
2.4
|
46.9
|
0.7
|
C13
|
A:G9J602
|
2.4
|
46.7
|
0.3
|
C3
|
A:G9J602
|
2.7
|
40.9
|
0.3
|
C14
|
A:U6D601
|
2.8
|
42.1
|
0.7
|
C2
|
A:G9J602
|
2.8
|
39.9
|
0.3
|
C15
|
A:U6D601
|
2.9
|
40.4
|
0.7
|
C4
|
A:G9J602
|
3.0
|
42.6
|
0.3
|
C5
|
A:U6D601
|
3.1
|
40.9
|
0.7
|
C7
|
A:G9J602
|
3.1
|
41.8
|
0.3
|
C18
|
A:U6D601
|
3.2
|
48.0
|
0.7
|
C21
|
A:G9J602
|
3.3
|
47.5
|
0.3
|
N12
|
A:U6D601
|
3.4
|
43.2
|
0.7
|
CD1
|
A:LEU384
|
3.4
|
48.6
|
1.0
|
N17
|
A:U6D601
|
3.4
|
39.7
|
0.7
|
C20
|
A:G9J602
|
3.5
|
43.5
|
0.3
|
C4
|
A:U6D601
|
3.5
|
39.5
|
0.7
|
C16
|
A:G9J602
|
3.5
|
51.4
|
0.3
|
C6
|
A:G9J602
|
3.5
|
42.1
|
0.3
|
O5
|
A:G9J602
|
3.6
|
43.1
|
0.3
|
C14
|
A:G9J602
|
3.6
|
47.8
|
0.3
|
C28
|
A:U6D601
|
3.6
|
45.1
|
0.7
|
C1
|
A:G9J602
|
3.6
|
39.0
|
0.3
|
C26
|
A:U6D601
|
3.6
|
49.0
|
0.7
|
C6
|
A:U6D601
|
3.8
|
40.8
|
0.7
|
C8
|
A:G9J602
|
3.8
|
39.4
|
0.3
|
CD1
|
A:LEU387
|
3.9
|
40.9
|
1.0
|
C11
|
A:U6D601
|
4.0
|
42.4
|
0.7
|
C2
|
A:U6D601
|
4.0
|
41.4
|
0.7
|
CB
|
A:ALA350
|
4.0
|
57.0
|
1.0
|
C15
|
A:G9J602
|
4.0
|
47.7
|
0.3
|
C27
|
A:U6D601
|
4.1
|
46.9
|
0.7
|
C11
|
A:G9J602
|
4.4
|
43.5
|
0.3
|
CZ3
|
A:TRP383
|
4.6
|
37.7
|
1.0
|
C22
|
A:G9J602
|
4.6
|
48.2
|
0.3
|
C19
|
A:U6D601
|
4.7
|
48.8
|
0.7
|
C9
|
A:G9J602
|
4.7
|
40.5
|
0.3
|
F29
|
A:U6D601
|
4.8
|
53.7
|
0.7
|
O30
|
A:U6D601
|
4.8
|
54.2
|
0.7
|
C25
|
A:G9J602
|
4.8
|
45.7
|
0.3
|
C7
|
A:U6D601
|
4.8
|
38.6
|
0.7
|
CD1
|
A:LEU525
|
4.9
|
63.9
|
1.0
|
CG
|
A:LEU384
|
4.9
|
48.4
|
1.0
|
F22
|
A:U6D601
|
4.9
|
49.1
|
0.7
|
CH2
|
A:TRP383
|
5.0
|
44.5
|
1.0
|
C10
|
A:G9J602
|
5.0
|
43.3
|
0.3
|
|
Fluorine binding site 5 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 5 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:53.6
occ:0.69
|
F22
|
C:U6D601
|
0.0
|
53.6
|
0.7
|
C19
|
C:U6D601
|
1.4
|
53.3
|
0.7
|
C22
|
C:G9J602
|
2.0
|
54.4
|
0.3
|
C23
|
C:G9J602
|
2.1
|
55.5
|
0.3
|
C20
|
C:U6D601
|
2.4
|
59.3
|
0.7
|
C21
|
C:U6D601
|
2.4
|
52.5
|
0.7
|
C18
|
C:U6D601
|
2.4
|
52.2
|
0.7
|
C21
|
C:G9J602
|
2.8
|
49.6
|
0.3
|
C24
|
C:G9J602
|
3.0
|
54.2
|
0.3
|
ND1
|
C:HIS524
|
3.1
|
79.7
|
1.0
|
CD2
|
C:LEU525
|
3.4
|
51.9
|
1.0
|
C20
|
C:G9J602
|
3.5
|
44.5
|
0.3
|
CG
|
C:LEU525
|
3.6
|
55.7
|
1.0
|
C25
|
C:G9J602
|
3.6
|
44.4
|
0.3
|
N17
|
C:U6D601
|
3.7
|
44.0
|
0.7
|
O
|
C:GLY521
|
3.9
|
42.1
|
1.0
|
O26
|
C:G9J602
|
3.9
|
57.9
|
0.3
|
CE1
|
C:HIS524
|
4.0
|
79.3
|
1.0
|
N
|
C:LEU525
|
4.1
|
69.3
|
1.0
|
CG
|
C:HIS524
|
4.1
|
75.3
|
1.0
|
CB
|
C:HIS524
|
4.2
|
60.8
|
1.0
|
C
|
C:HIS524
|
4.4
|
61.5
|
1.0
|
CA
|
C:LEU525
|
4.5
|
64.1
|
1.0
|
CB
|
C:LEU525
|
4.6
|
57.4
|
1.0
|
CD1
|
C:LEU525
|
4.6
|
47.9
|
1.0
|
C2
|
C:U6D601
|
4.6
|
42.7
|
0.7
|
C15
|
C:U6D601
|
4.6
|
43.1
|
0.7
|
C
|
C:GLY521
|
4.6
|
43.4
|
1.0
|
C23
|
C:U6D601
|
4.7
|
48.1
|
0.7
|
CA
|
C:GLY521
|
4.7
|
40.9
|
1.0
|
CD1
|
C:ILE424
|
4.8
|
59.7
|
1.0
|
C3
|
C:G9J602
|
4.8
|
43.8
|
0.3
|
O
|
C:HIS524
|
4.8
|
55.5
|
1.0
|
C28
|
C:U6D601
|
4.9
|
53.3
|
0.7
|
F29
|
C:U6D601
|
4.9
|
62.5
|
0.7
|
CA
|
C:HIS524
|
4.9
|
57.8
|
1.0
|
CE
|
C:MET343
|
4.9
|
58.0
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 6 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:62.5
occ:0.69
|
F29
|
C:U6D601
|
0.0
|
62.5
|
0.7
|
C28
|
C:U6D601
|
1.4
|
53.3
|
0.7
|
C14
|
C:G9J602
|
1.5
|
52.8
|
0.3
|
C13
|
C:G9J602
|
2.3
|
47.2
|
0.3
|
C23
|
C:U6D601
|
2.4
|
48.1
|
0.7
|
C27
|
C:U6D601
|
2.4
|
52.9
|
0.7
|
C15
|
C:G9J602
|
2.5
|
51.2
|
0.3
|
C4
|
C:G9J602
|
2.7
|
44.2
|
0.3
|
C15
|
C:U6D601
|
2.7
|
43.1
|
0.7
|
CB
|
C:LEU346
|
3.1
|
41.0
|
1.0
|
CE
|
C:MET343
|
3.2
|
58.0
|
1.0
|
O5
|
C:G9J602
|
3.4
|
43.5
|
0.3
|
C18
|
C:G9J602
|
3.6
|
49.0
|
0.3
|
C24
|
C:U6D601
|
3.6
|
49.6
|
0.7
|
C26
|
C:U6D601
|
3.7
|
44.9
|
0.7
|
N17
|
C:U6D601
|
3.7
|
44.0
|
0.7
|
C16
|
C:G9J602
|
3.7
|
45.7
|
0.3
|
C14
|
C:U6D601
|
3.8
|
45.0
|
0.7
|
CD1
|
C:LEU346
|
3.9
|
39.8
|
1.0
|
C18
|
C:U6D601
|
3.9
|
52.2
|
0.7
|
C3
|
C:G9J602
|
3.9
|
43.8
|
0.3
|
N
|
C:THR347
|
4.0
|
65.4
|
1.0
|
OG1
|
C:THR347
|
4.0
|
41.7
|
1.0
|
C
|
C:LEU346
|
4.1
|
68.4
|
1.0
|
CG
|
C:LEU346
|
4.1
|
39.5
|
1.0
|
C25
|
C:U6D601
|
4.1
|
46.4
|
0.7
|
C17
|
C:G9J602
|
4.1
|
47.0
|
0.3
|
N12
|
C:U6D601
|
4.1
|
42.8
|
0.7
|
CA
|
C:LEU346
|
4.2
|
61.1
|
1.0
|
SD
|
C:MET343
|
4.2
|
67.2
|
1.0
|
C20
|
C:G9J602
|
4.3
|
44.5
|
0.3
|
O
|
C:MET343
|
4.3
|
62.4
|
1.0
|
C21
|
C:G9J602
|
4.5
|
49.6
|
0.3
|
O
|
C:LEU346
|
4.6
|
57.7
|
1.0
|
CD2
|
C:LEU525
|
4.6
|
51.9
|
1.0
|
C6
|
C:G9J602
|
4.6
|
42.0
|
0.3
|
CA
|
C:THR347
|
4.6
|
62.5
|
1.0
|
C21
|
C:U6D601
|
4.7
|
52.5
|
0.7
|
C19
|
C:U6D601
|
4.7
|
53.3
|
0.7
|
O30
|
C:U6D601
|
4.7
|
42.5
|
0.7
|
F39
|
C:U6D601
|
4.8
|
53.8
|
0.7
|
CA
|
C:MET343
|
4.8
|
53.5
|
1.0
|
F22
|
C:U6D601
|
4.9
|
53.6
|
0.7
|
C25
|
C:G9J602
|
4.9
|
44.4
|
0.3
|
CD2
|
C:LEU346
|
5.0
|
43.2
|
1.0
|
CB
|
C:THR347
|
5.0
|
41.1
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 7 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:59.9
occ:0.69
|
F38
|
C:U6D601
|
0.0
|
59.9
|
0.7
|
C37
|
C:U6D601
|
1.4
|
58.5
|
0.7
|
C35
|
C:U6D601
|
2.4
|
57.6
|
0.7
|
C36
|
C:U6D601
|
3.3
|
58.5
|
0.7
|
OD1
|
C:ASP351
|
3.7
|
70.2
|
1.0
|
O
|
C:HOH724
|
3.8
|
66.5
|
1.0
|
C34
|
C:U6D601
|
3.8
|
54.0
|
0.7
|
CG
|
C:LEU539
|
4.0
|
67.8
|
1.0
|
CA
|
C:PRO535
|
4.1
|
62.4
|
1.0
|
CB
|
C:PRO535
|
4.2
|
60.0
|
1.0
|
CD2
|
C:LEU539
|
4.3
|
61.2
|
1.0
|
N33
|
C:U6D601
|
4.3
|
57.6
|
0.7
|
CD1
|
C:LEU539
|
4.3
|
71.8
|
1.0
|
CG
|
C:ASP351
|
4.6
|
69.8
|
1.0
|
N
|
C:PRO535
|
4.7
|
60.8
|
1.0
|
CD
|
C:PRO535
|
5.0
|
55.5
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 8 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:53.8
occ:0.69
|
F39
|
C:U6D601
|
0.0
|
53.8
|
0.7
|
C18
|
C:G9J602
|
1.3
|
49.0
|
0.3
|
C24
|
C:U6D601
|
1.4
|
49.6
|
0.7
|
C17
|
C:G9J602
|
1.9
|
47.0
|
0.3
|
C25
|
C:U6D601
|
2.4
|
46.4
|
0.7
|
C23
|
C:U6D601
|
2.4
|
48.1
|
0.7
|
C13
|
C:G9J602
|
2.6
|
47.2
|
0.3
|
C14
|
C:U6D601
|
2.9
|
45.0
|
0.7
|
C15
|
C:U6D601
|
3.0
|
43.1
|
0.7
|
C5
|
C:U6D601
|
3.0
|
45.5
|
0.7
|
C3
|
C:G9J602
|
3.1
|
43.8
|
0.3
|
CD1
|
C:LEU384
|
3.1
|
32.4
|
1.0
|
C2
|
C:G9J602
|
3.2
|
43.8
|
0.3
|
C4
|
C:U6D601
|
3.2
|
44.4
|
0.7
|
C16
|
C:G9J602
|
3.3
|
45.7
|
0.3
|
C21
|
C:G9J602
|
3.3
|
49.6
|
0.3
|
C4
|
C:G9J602
|
3.3
|
44.2
|
0.3
|
N17
|
C:U6D601
|
3.4
|
44.0
|
0.7
|
C7
|
C:G9J602
|
3.5
|
41.8
|
0.3
|
C18
|
C:U6D601
|
3.6
|
52.2
|
0.7
|
C28
|
C:U6D601
|
3.6
|
53.3
|
0.7
|
C26
|
C:U6D601
|
3.6
|
44.9
|
0.7
|
C20
|
C:G9J602
|
3.7
|
44.5
|
0.3
|
C14
|
C:G9J602
|
3.7
|
52.8
|
0.3
|
N12
|
C:U6D601
|
3.7
|
42.8
|
0.7
|
C2
|
C:U6D601
|
3.8
|
42.7
|
0.7
|
CD1
|
C:LEU387
|
3.8
|
45.9
|
1.0
|
C6
|
C:U6D601
|
3.9
|
39.5
|
0.7
|
C1
|
C:G9J602
|
3.9
|
42.7
|
0.3
|
C15
|
C:G9J602
|
3.9
|
51.2
|
0.3
|
C6
|
C:G9J602
|
4.0
|
42.0
|
0.3
|
C27
|
C:U6D601
|
4.1
|
52.9
|
0.7
|
C8
|
C:G9J602
|
4.1
|
39.3
|
0.3
|
O5
|
C:G9J602
|
4.1
|
43.5
|
0.3
|
C11
|
C:U6D601
|
4.2
|
39.1
|
0.7
|
CZ3
|
C:TRP383
|
4.3
|
43.0
|
1.0
|
CB
|
C:ALA350
|
4.4
|
35.7
|
1.0
|
C22
|
C:G9J602
|
4.5
|
54.4
|
0.3
|
CG
|
C:LEU384
|
4.6
|
32.2
|
1.0
|
CH2
|
C:TRP383
|
4.7
|
45.8
|
1.0
|
F29
|
C:U6D601
|
4.8
|
62.5
|
0.7
|
O30
|
C:U6D601
|
4.8
|
42.5
|
0.7
|
CD1
|
C:LEU525
|
4.8
|
47.9
|
1.0
|
C7
|
C:U6D601
|
4.8
|
40.1
|
0.7
|
C11
|
C:G9J602
|
4.9
|
38.0
|
0.3
|
I19
|
C:G9J602
|
4.9
|
43.3
|
0.3
|
C9
|
C:G9J602
|
5.0
|
37.2
|
0.3
|
|
Fluorine binding site 9 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 9 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:60.7
occ:1.00
|
F22
|
B:U6D601
|
0.0
|
60.7
|
1.0
|
C19
|
B:U6D601
|
1.4
|
64.5
|
1.0
|
C18
|
B:U6D601
|
2.3
|
58.4
|
1.0
|
C20
|
B:U6D601
|
2.3
|
73.5
|
1.0
|
C21
|
B:U6D601
|
2.4
|
75.4
|
1.0
|
CA
|
B:GLY521
|
3.3
|
38.2
|
1.0
|
O
|
B:GLY521
|
3.4
|
44.0
|
1.0
|
C
|
B:GLY521
|
3.5
|
40.6
|
1.0
|
N17
|
B:U6D601
|
3.6
|
57.7
|
1.0
|
CE
|
B:MET388
|
4.1
|
32.7
|
1.0
|
CD2
|
B:LEU384
|
4.1
|
32.2
|
1.0
|
C2
|
B:U6D601
|
4.1
|
58.4
|
1.0
|
CD1
|
B:LEU384
|
4.3
|
31.2
|
1.0
|
N
|
B:MET522
|
4.4
|
36.1
|
1.0
|
CG
|
B:LEU525
|
4.4
|
65.6
|
1.0
|
CD1
|
B:ILE424
|
4.6
|
70.6
|
1.0
|
N
|
B:GLY521
|
4.7
|
46.1
|
1.0
|
C15
|
B:U6D601
|
4.8
|
51.3
|
1.0
|
C23
|
B:U6D601
|
4.8
|
48.9
|
1.0
|
C4
|
B:U6D601
|
4.8
|
54.8
|
1.0
|
CG
|
B:LEU384
|
4.8
|
33.6
|
1.0
|
CD1
|
B:LEU525
|
4.8
|
56.0
|
1.0
|
F39
|
B:U6D601
|
4.8
|
55.4
|
1.0
|
C24
|
B:U6D601
|
4.9
|
38.9
|
1.0
|
CD2
|
B:LEU525
|
4.9
|
66.2
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 6wok
Go back to
Fluorine Binding Sites List in 6wok
Fluorine binding site 10 out
of 12 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6
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 Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:81.1
occ:1.00
|
F29
|
B:U6D601
|
0.0
|
81.1
|
1.0
|
C28
|
B:U6D601
|
1.3
|
55.5
|
1.0
|
C23
|
B:U6D601
|
2.3
|
48.9
|
1.0
|
C27
|
B:U6D601
|
2.4
|
35.6
|
1.0
|
C15
|
B:U6D601
|
2.8
|
51.3
|
1.0
|
SD
|
B:MET343
|
3.3
|
71.5
|
1.0
|
CB
|
B:LEU346
|
3.4
|
46.7
|
1.0
|
N17
|
B:U6D601
|
3.5
|
57.7
|
1.0
|
C24
|
B:U6D601
|
3.6
|
38.9
|
1.0
|
C26
|
B:U6D601
|
3.7
|
41.9
|
1.0
|
OG1
|
B:THR347
|
4.0
|
53.6
|
1.0
|
C14
|
B:U6D601
|
4.0
|
44.3
|
1.0
|
C
|
B:LEU346
|
4.0
|
43.2
|
1.0
|
C18
|
B:U6D601
|
4.1
|
58.4
|
1.0
|
N
|
B:THR347
|
4.1
|
47.0
|
1.0
|
C25
|
B:U6D601
|
4.1
|
32.5
|
1.0
|
C21
|
B:U6D601
|
4.1
|
75.4
|
1.0
|
CA
|
B:LEU346
|
4.3
|
40.0
|
1.0
|
O
|
B:LEU346
|
4.4
|
40.1
|
1.0
|
CD1
|
B:LEU346
|
4.4
|
49.6
|
1.0
|
O
|
B:MET343
|
4.4
|
60.7
|
1.0
|
CE
|
B:MET343
|
4.4
|
55.5
|
1.0
|
CG
|
B:MET343
|
4.4
|
62.2
|
1.0
|
N12
|
B:U6D601
|
4.4
|
49.3
|
1.0
|
CG
|
B:LEU346
|
4.5
|
49.9
|
1.0
|
CA
|
B:THR347
|
4.5
|
46.2
|
1.0
|
C19
|
B:U6D601
|
4.7
|
64.5
|
1.0
|
F39
|
B:U6D601
|
4.7
|
55.4
|
1.0
|
O30
|
B:U6D601
|
4.8
|
30.1
|
1.0
|
CB
|
B:THR347
|
4.9
|
51.1
|
1.0
|
C2
|
B:U6D601
|
4.9
|
58.4
|
1.0
|
CA
|
B:MET343
|
5.0
|
54.7
|
1.0
|
CE
|
B:MET421
|
5.0
|
73.5
|
1.0
|
|
Reference:
J.Liang,
R.Blake,
J.Chang,
L.S.Friedman,
S.Goodacre,
S.Hartman,
E.R.Ingalla,
J.R.Kiefer,
T.Kleinheinz,
S.Labadie,
J.Li,
K.W.Lai,
J.Liao,
V.Mody,
N.Mclean,
C.Metcalfe,
M.Nannini,
D.Otwine,
Y.Ran,
N.Ray,
F.Roussel,
A.Sambrone,
D.Sampath,
M.Vinogradova,
J.Wai,
T.Wang,
K.Yeap,
A.Young,
J.Zbieg,
B.Zhang,
X.Zheng,
Y.Zhong,
X.Wang.
Discovery of Gne-149 As A Full Antagonist and Efficient Degrader of Estrogen Receptor Alpha For Er+ Breast Cancer. Acs Med.Chem.Lett. V. 11 1342 2020.
ISSN: ISSN 1948-5875
PubMed: 32551022
DOI: 10.1021/ACSMEDCHEMLETT.0C00224
Page generated: Fri Aug 2 03:51:09 2024
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