Fluorine in PDB 6zor: Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Protein crystallography data
The structure of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28, PDB code: 6zor
was solved by
J.Breed,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.08 /
1.97
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
106.56,
52.5,
86.01,
90,
93.06,
90
|
R / Rfree (%)
|
21.2 /
22.9
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
(pdb code 6zor). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28, PDB code: 6zor:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 1 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:60.5
occ:1.00
|
F2
|
A:QNH601
|
0.0
|
60.5
|
1.0
|
C12
|
A:QNH601
|
1.3
|
60.2
|
1.0
|
F
|
A:QNH601
|
2.1
|
60.6
|
1.0
|
F1
|
A:QNH601
|
2.1
|
59.7
|
1.0
|
C11
|
A:QNH601
|
2.4
|
58.2
|
1.0
|
N2
|
A:QNH601
|
3.0
|
56.4
|
1.0
|
CD1
|
A:LEU525
|
3.3
|
54.8
|
1.0
|
CG
|
A:LEU525
|
3.5
|
56.4
|
1.0
|
CD1
|
A:LEU384
|
3.6
|
38.3
|
1.0
|
N3
|
A:QNH601
|
3.6
|
57.5
|
1.0
|
CD2
|
A:LEU525
|
3.6
|
59.3
|
1.0
|
CD2
|
A:LEU384
|
3.7
|
42.3
|
1.0
|
O
|
A:GLY521
|
3.8
|
46.5
|
1.0
|
C13
|
A:QNH601
|
3.8
|
56.3
|
1.0
|
C1
|
A:QNH601
|
4.0
|
56.4
|
1.0
|
CA
|
A:GLY521
|
4.0
|
39.8
|
1.0
|
C10
|
A:QNH601
|
4.0
|
56.5
|
1.0
|
C
|
A:GLY521
|
4.1
|
44.8
|
1.0
|
C17
|
A:QNH601
|
4.1
|
58.2
|
1.0
|
CG
|
A:LEU384
|
4.2
|
38.5
|
1.0
|
C14
|
A:QNH601
|
4.6
|
55.4
|
1.0
|
C2
|
A:QNH601
|
4.9
|
57.0
|
1.0
|
C16
|
A:QNH601
|
4.9
|
60.2
|
1.0
|
N
|
A:MET522
|
4.9
|
41.2
|
1.0
|
CB
|
A:LEU525
|
5.0
|
53.2
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 2 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:59.7
occ:1.00
|
F1
|
A:QNH601
|
0.0
|
59.7
|
1.0
|
C12
|
A:QNH601
|
1.3
|
60.2
|
1.0
|
F
|
A:QNH601
|
2.1
|
60.6
|
1.0
|
F2
|
A:QNH601
|
2.1
|
60.5
|
1.0
|
C11
|
A:QNH601
|
2.4
|
58.2
|
1.0
|
N2
|
A:QNH601
|
3.0
|
56.4
|
1.0
|
C1
|
A:QNH601
|
3.1
|
56.4
|
1.0
|
CA
|
A:GLY521
|
3.3
|
39.8
|
1.0
|
CE
|
A:MET388
|
3.4
|
35.0
|
1.0
|
C
|
A:QNH601
|
3.9
|
56.9
|
1.0
|
CD1
|
A:LEU384
|
4.0
|
38.3
|
1.0
|
CD2
|
A:LEU384
|
4.0
|
42.3
|
1.0
|
C2
|
A:QNH601
|
4.2
|
57.0
|
1.0
|
C
|
A:GLY521
|
4.2
|
44.8
|
1.0
|
CG2
|
A:ILE424
|
4.3
|
49.0
|
1.0
|
O
|
A:GLY521
|
4.4
|
46.5
|
1.0
|
C10
|
A:QNH601
|
4.4
|
56.5
|
1.0
|
CG
|
A:LEU384
|
4.4
|
38.5
|
1.0
|
CD1
|
A:ILE424
|
4.4
|
57.5
|
1.0
|
N
|
A:GLY521
|
4.5
|
39.5
|
1.0
|
C13
|
A:QNH601
|
4.9
|
56.3
|
1.0
|
N3
|
A:QNH601
|
4.9
|
57.5
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 3 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:60.6
occ:1.00
|
F
|
A:QNH601
|
0.0
|
60.6
|
1.0
|
C12
|
A:QNH601
|
1.3
|
60.2
|
1.0
|
F1
|
A:QNH601
|
2.1
|
59.7
|
1.0
|
F2
|
A:QNH601
|
2.1
|
60.5
|
1.0
|
C11
|
A:QNH601
|
2.4
|
58.2
|
1.0
|
O
|
A:GLY521
|
3.5
|
46.5
|
1.0
|
CA
|
A:GLY521
|
3.6
|
39.8
|
1.0
|
N2
|
A:QNH601
|
3.7
|
56.4
|
1.0
|
C
|
A:GLY521
|
4.0
|
44.8
|
1.0
|
ND1
|
A:HIS524
|
4.0
|
63.2
|
1.0
|
CD2
|
A:LEU525
|
4.1
|
59.3
|
1.0
|
CG
|
A:LEU525
|
4.1
|
56.4
|
1.0
|
CD1
|
A:ILE424
|
4.1
|
57.5
|
1.0
|
CG
|
A:HIS524
|
4.2
|
61.1
|
1.0
|
CB
|
A:HIS524
|
4.3
|
56.2
|
1.0
|
C1
|
A:QNH601
|
4.4
|
56.4
|
1.0
|
CE1
|
A:HIS524
|
4.6
|
63.7
|
1.0
|
CD1
|
A:LEU525
|
4.7
|
54.8
|
1.0
|
C10
|
A:QNH601
|
4.8
|
56.5
|
1.0
|
C
|
A:QNH601
|
4.9
|
56.9
|
1.0
|
C13
|
A:QNH601
|
4.9
|
56.3
|
1.0
|
N
|
A:GLY521
|
4.9
|
39.5
|
1.0
|
CD2
|
A:HIS524
|
4.9
|
64.3
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 4 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:59.4
occ:1.00
|
F2
|
B:QNH601
|
0.0
|
59.4
|
1.0
|
C12
|
B:QNH601
|
1.3
|
58.9
|
1.0
|
F1
|
B:QNH601
|
2.1
|
59.1
|
1.0
|
F
|
B:QNH601
|
2.1
|
59.1
|
1.0
|
C11
|
B:QNH601
|
2.4
|
55.4
|
1.0
|
N2
|
B:QNH601
|
2.9
|
52.4
|
1.0
|
N3
|
B:QNH601
|
3.2
|
53.4
|
1.0
|
CD2
|
B:LEU525
|
3.3
|
62.6
|
1.0
|
C13
|
B:QNH601
|
3.4
|
53.7
|
1.0
|
CD1
|
B:LEU525
|
3.5
|
64.1
|
1.0
|
C17
|
B:QNH601
|
3.7
|
55.4
|
1.0
|
C10
|
B:QNH601
|
3.7
|
51.9
|
1.0
|
CD1
|
B:LEU384
|
3.8
|
38.0
|
1.0
|
C1
|
B:QNH601
|
3.9
|
49.6
|
1.0
|
CD2
|
B:LEU384
|
4.0
|
40.7
|
1.0
|
CG
|
B:LEU525
|
4.0
|
63.3
|
1.0
|
C14
|
B:QNH601
|
4.1
|
55.8
|
1.0
|
O
|
B:GLY521
|
4.3
|
45.8
|
1.0
|
CA
|
B:GLY521
|
4.3
|
39.8
|
1.0
|
C16
|
B:QNH601
|
4.3
|
58.9
|
1.0
|
C
|
B:GLY521
|
4.5
|
44.7
|
1.0
|
C15
|
B:QNH601
|
4.5
|
57.9
|
1.0
|
CG
|
B:LEU384
|
4.6
|
37.2
|
1.0
|
C2
|
B:QNH601
|
4.8
|
47.6
|
1.0
|
C4
|
B:QNH601
|
4.9
|
47.4
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 5 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:59.1
occ:1.00
|
F1
|
B:QNH601
|
0.0
|
59.1
|
1.0
|
C12
|
B:QNH601
|
1.3
|
58.9
|
1.0
|
F2
|
B:QNH601
|
2.1
|
59.4
|
1.0
|
F
|
B:QNH601
|
2.1
|
59.1
|
1.0
|
C11
|
B:QNH601
|
2.4
|
55.4
|
1.0
|
N2
|
B:QNH601
|
3.0
|
52.4
|
1.0
|
C1
|
B:QNH601
|
3.3
|
49.6
|
1.0
|
CA
|
B:GLY521
|
3.4
|
39.8
|
1.0
|
CE
|
B:MET388
|
3.4
|
36.7
|
1.0
|
CG2
|
B:ILE424
|
4.0
|
51.5
|
1.0
|
C
|
B:QNH601
|
4.1
|
48.5
|
1.0
|
CD1
|
B:LEU384
|
4.2
|
38.0
|
1.0
|
CD2
|
B:LEU384
|
4.2
|
40.7
|
1.0
|
C
|
B:GLY521
|
4.3
|
44.7
|
1.0
|
C10
|
B:QNH601
|
4.4
|
51.9
|
1.0
|
C2
|
B:QNH601
|
4.4
|
47.6
|
1.0
|
O
|
B:GLY521
|
4.4
|
45.8
|
1.0
|
CD1
|
B:ILE424
|
4.5
|
63.0
|
1.0
|
N
|
B:GLY521
|
4.6
|
39.1
|
1.0
|
CG
|
B:LEU384
|
4.7
|
37.2
|
1.0
|
C13
|
B:QNH601
|
4.7
|
53.7
|
1.0
|
N3
|
B:QNH601
|
4.8
|
53.4
|
1.0
|
CG1
|
B:ILE424
|
5.0
|
53.0
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6zor
Go back to
Fluorine Binding Sites List in 6zor
Fluorine binding site 6 out
of 6 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 28 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:59.1
occ:1.00
|
F
|
B:QNH601
|
0.0
|
59.1
|
1.0
|
C12
|
B:QNH601
|
1.3
|
58.9
|
1.0
|
F1
|
B:QNH601
|
2.1
|
59.1
|
1.0
|
F2
|
B:QNH601
|
2.1
|
59.4
|
1.0
|
C11
|
B:QNH601
|
2.4
|
55.4
|
1.0
|
CD1
|
B:LEU525
|
3.4
|
64.1
|
1.0
|
N2
|
B:QNH601
|
3.7
|
52.4
|
1.0
|
O
|
B:GLY521
|
3.7
|
45.8
|
1.0
|
CA
|
B:GLY521
|
3.8
|
39.8
|
1.0
|
ND1
|
B:HIS524
|
3.8
|
69.5
|
1.0
|
C
|
B:GLY521
|
4.1
|
44.7
|
1.0
|
CD1
|
B:ILE424
|
4.2
|
63.0
|
1.0
|
SD
|
B:MET421
|
4.3
|
80.0
|
1.0
|
CG
|
B:HIS524
|
4.3
|
67.6
|
1.0
|
CB
|
B:HIS524
|
4.3
|
62.2
|
1.0
|
CD2
|
B:LEU525
|
4.4
|
62.6
|
1.0
|
CG
|
B:LEU525
|
4.5
|
63.3
|
1.0
|
C1
|
B:QNH601
|
4.5
|
49.6
|
1.0
|
CE1
|
B:HIS524
|
4.6
|
70.1
|
1.0
|
C13
|
B:QNH601
|
4.6
|
53.7
|
1.0
|
C10
|
B:QNH601
|
4.6
|
51.9
|
1.0
|
C14
|
B:QNH601
|
4.9
|
55.8
|
1.0
|
N3
|
B:QNH601
|
4.9
|
53.4
|
1.0
|
N
|
B:LEU525
|
4.9
|
61.2
|
1.0
|
|
Reference:
J.S.Scott,
J.Breed.
N/A N/A.
Page generated: Fri Aug 2 05:19:55 2024
|