Fluorine in PDB 7b9o: Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
Protein crystallography data
The structure of Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o
was solved by
X.Ni,
A.Chaikuad,
S.Schierle,
D.Merk,
S.Knapp,
Structural Genomicsconsortium (Sgc),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.34 /
2.05
|
Space group
|
P 43 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
65.529,
65.529,
110.178,
90,
90,
90
|
R / Rfree (%)
|
19.7 /
23.6
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
(pdb code 7b9o). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 1 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:58.2
occ:1.00
|
F5
|
A:T72501
|
0.0
|
58.2
|
1.0
|
C18
|
A:T72501
|
1.3
|
55.0
|
1.0
|
F4
|
A:T72501
|
2.0
|
54.3
|
1.0
|
F3
|
A:T72501
|
2.0
|
53.2
|
1.0
|
C17
|
A:T72501
|
2.3
|
56.6
|
1.0
|
C16
|
A:T72501
|
2.7
|
53.9
|
1.0
|
CA
|
A:PHE346
|
3.3
|
52.6
|
1.0
|
N
|
A:PHE346
|
3.4
|
52.0
|
1.0
|
CB
|
A:PHE346
|
3.4
|
57.9
|
1.0
|
C19
|
A:T72501
|
3.5
|
53.7
|
1.0
|
CG2
|
A:ILE345
|
3.7
|
50.8
|
1.0
|
C
|
A:ILE345
|
4.0
|
47.1
|
1.0
|
CD2
|
A:PHE346
|
4.0
|
64.8
|
1.0
|
C14
|
A:T72501
|
4.1
|
53.6
|
1.0
|
O
|
A:VAL342
|
4.1
|
54.3
|
1.0
|
CG
|
A:PHE346
|
4.2
|
60.3
|
1.0
|
O
|
A:ILE345
|
4.3
|
47.8
|
1.0
|
CG2
|
A:VAL349
|
4.5
|
51.6
|
1.0
|
CB
|
A:ILE345
|
4.6
|
51.1
|
1.0
|
CG2
|
A:VAL342
|
4.6
|
55.4
|
1.0
|
CG1
|
A:ILE345
|
4.7
|
53.3
|
1.0
|
C12
|
A:T72501
|
4.7
|
58.1
|
1.0
|
C
|
A:PHE346
|
4.7
|
52.1
|
1.0
|
CA
|
A:ILE345
|
4.9
|
50.9
|
1.0
|
CB
|
A:VAL342
|
4.9
|
56.6
|
1.0
|
C13
|
A:T72501
|
4.9
|
53.4
|
1.0
|
F
|
A:T72501
|
4.9
|
55.7
|
1.0
|
CD1
|
A:ILE268
|
4.9
|
63.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 2 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:54.3
occ:1.00
|
F4
|
A:T72501
|
0.0
|
54.3
|
1.0
|
C18
|
A:T72501
|
1.3
|
55.0
|
1.0
|
F5
|
A:T72501
|
2.0
|
58.2
|
1.0
|
F3
|
A:T72501
|
2.1
|
53.2
|
1.0
|
C17
|
A:T72501
|
2.3
|
56.6
|
1.0
|
C19
|
A:T72501
|
3.1
|
53.7
|
1.0
|
C16
|
A:T72501
|
3.3
|
53.9
|
1.0
|
CD1
|
A:ILE324
|
3.4
|
79.8
|
1.0
|
CD1
|
A:ILE268
|
3.5
|
63.1
|
1.0
|
CD2
|
A:PHE346
|
3.5
|
64.8
|
1.0
|
CB
|
A:PHE346
|
4.2
|
57.9
|
1.0
|
CG1
|
A:ILE324
|
4.3
|
72.9
|
1.0
|
CG
|
A:PHE346
|
4.3
|
60.3
|
1.0
|
C12
|
A:T72501
|
4.4
|
58.1
|
1.0
|
CE2
|
A:PHE346
|
4.4
|
62.7
|
1.0
|
C14
|
A:T72501
|
4.5
|
53.6
|
1.0
|
CA
|
A:PHE346
|
4.6
|
52.6
|
1.0
|
CG1
|
A:ILE268
|
4.6
|
61.2
|
1.0
|
CG1
|
A:VAL332
|
4.8
|
63.4
|
1.0
|
CG2
|
A:VAL342
|
4.9
|
55.4
|
1.0
|
C13
|
A:T72501
|
4.9
|
53.4
|
1.0
|
CB
|
A:ALA337
|
4.9
|
55.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 3 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:53.2
occ:1.00
|
F3
|
A:T72501
|
0.0
|
53.2
|
1.0
|
C18
|
A:T72501
|
1.3
|
55.0
|
1.0
|
F5
|
A:T72501
|
2.0
|
58.2
|
1.0
|
F4
|
A:T72501
|
2.1
|
54.3
|
1.0
|
C17
|
A:T72501
|
2.3
|
56.6
|
1.0
|
C19
|
A:T72501
|
2.8
|
53.7
|
1.0
|
C16
|
A:T72501
|
3.5
|
53.9
|
1.0
|
CG2
|
A:VAL349
|
3.7
|
51.6
|
1.0
|
CD1
|
A:ILE324
|
3.8
|
79.8
|
1.0
|
CZ
|
A:PHE313
|
3.9
|
54.5
|
1.0
|
CE1
|
A:PHE313
|
4.0
|
55.0
|
1.0
|
CD2
|
A:PHE346
|
4.1
|
64.8
|
1.0
|
CB
|
A:VAL349
|
4.1
|
51.0
|
1.0
|
CA
|
A:PHE346
|
4.1
|
52.6
|
1.0
|
C12
|
A:T72501
|
4.1
|
58.1
|
1.0
|
CG1
|
A:VAL349
|
4.3
|
49.1
|
1.0
|
CB
|
A:PHE346
|
4.5
|
57.9
|
1.0
|
CG2
|
A:ILE324
|
4.6
|
61.5
|
1.0
|
C14
|
A:T72501
|
4.6
|
53.6
|
1.0
|
CG
|
A:PHE346
|
4.7
|
60.3
|
1.0
|
CG1
|
A:ILE324
|
4.7
|
72.9
|
1.0
|
N
|
A:PHE346
|
4.7
|
52.0
|
1.0
|
C13
|
A:T72501
|
4.9
|
53.4
|
1.0
|
O
|
A:ILE345
|
4.9
|
47.8
|
1.0
|
CE2
|
A:PHE346
|
5.0
|
62.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 4 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:57.8
occ:1.00
|
F2
|
A:T72501
|
0.0
|
57.8
|
1.0
|
C15
|
A:T72501
|
1.3
|
57.7
|
1.0
|
F1
|
A:T72501
|
2.1
|
54.8
|
1.0
|
F
|
A:T72501
|
2.1
|
55.7
|
1.0
|
C14
|
A:T72501
|
2.3
|
53.6
|
1.0
|
C13
|
A:T72501
|
2.7
|
53.4
|
1.0
|
O
|
A:CYS432
|
3.3
|
52.6
|
1.0
|
CG
|
A:LEU436
|
3.5
|
61.0
|
1.0
|
C16
|
A:T72501
|
3.6
|
53.9
|
1.0
|
CD2
|
A:LEU436
|
3.6
|
61.0
|
1.0
|
CA
|
A:CYS432
|
3.8
|
51.7
|
1.0
|
CB
|
A:HIS435
|
3.8
|
56.0
|
1.0
|
CB
|
A:CYS432
|
3.8
|
49.9
|
1.0
|
C
|
A:CYS432
|
3.9
|
53.0
|
1.0
|
CD1
|
A:LEU436
|
4.0
|
69.4
|
1.0
|
C12
|
A:T72501
|
4.1
|
58.1
|
1.0
|
SG
|
A:CYS432
|
4.2
|
51.6
|
1.0
|
CE2
|
A:PHE439
|
4.3
|
62.7
|
1.0
|
N
|
A:LEU436
|
4.4
|
53.3
|
1.0
|
C6
|
A:T72501
|
4.5
|
58.8
|
1.0
|
C17
|
A:T72501
|
4.7
|
56.6
|
1.0
|
CG
|
A:HIS435
|
4.7
|
56.1
|
1.0
|
CB
|
A:LEU436
|
4.7
|
54.5
|
1.0
|
C7
|
A:T72501
|
4.8
|
61.8
|
1.0
|
CA
|
A:HIS435
|
4.8
|
53.6
|
1.0
|
C
|
A:HIS435
|
4.9
|
52.2
|
1.0
|
C19
|
A:T72501
|
4.9
|
53.7
|
1.0
|
C5
|
A:T72501
|
4.9
|
55.3
|
1.0
|
C11
|
A:T72501
|
5.0
|
54.8
|
1.0
|
CA
|
A:LEU436
|
5.0
|
52.7
|
1.0
|
ND1
|
A:HIS435
|
5.0
|
59.4
|
1.0
|
CZ
|
A:PHE439
|
5.0
|
61.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 5 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:54.8
occ:1.00
|
F1
|
A:T72501
|
0.0
|
54.8
|
1.0
|
C15
|
A:T72501
|
1.3
|
57.7
|
1.0
|
F
|
A:T72501
|
2.1
|
55.7
|
1.0
|
F2
|
A:T72501
|
2.1
|
57.8
|
1.0
|
C14
|
A:T72501
|
2.3
|
53.6
|
1.0
|
C16
|
A:T72501
|
3.0
|
53.9
|
1.0
|
C13
|
A:T72501
|
3.3
|
53.4
|
1.0
|
CE2
|
A:PHE439
|
3.3
|
62.7
|
1.0
|
CZ
|
A:PHE439
|
3.7
|
61.1
|
1.0
|
CB
|
A:HIS435
|
3.7
|
56.0
|
1.0
|
CG1
|
A:VAL342
|
4.2
|
59.0
|
1.0
|
CG
|
A:HIS435
|
4.3
|
56.1
|
1.0
|
C17
|
A:T72501
|
4.3
|
56.6
|
1.0
|
C12
|
A:T72501
|
4.5
|
58.1
|
1.0
|
CD2
|
A:PHE439
|
4.5
|
59.7
|
1.0
|
CD2
|
A:LEU436
|
4.6
|
61.0
|
1.0
|
CB
|
A:VAL342
|
4.7
|
56.6
|
1.0
|
ND1
|
A:HIS435
|
4.7
|
59.4
|
1.0
|
CG2
|
A:ILE268
|
4.8
|
57.7
|
1.0
|
O
|
A:CYS432
|
4.9
|
52.6
|
1.0
|
C19
|
A:T72501
|
4.9
|
53.7
|
1.0
|
CG
|
A:LEU436
|
4.9
|
61.0
|
1.0
|
CG2
|
A:ILE345
|
4.9
|
50.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7b9o
Go back to
Fluorine Binding Sites List in 7b9o
Fluorine binding site 6 out
of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor
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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:55.7
occ:1.00
|
F
|
A:T72501
|
0.0
|
55.7
|
1.0
|
C15
|
A:T72501
|
1.3
|
57.7
|
1.0
|
F1
|
A:T72501
|
2.1
|
54.8
|
1.0
|
F2
|
A:T72501
|
2.1
|
57.8
|
1.0
|
C14
|
A:T72501
|
2.3
|
53.6
|
1.0
|
C16
|
A:T72501
|
2.8
|
53.9
|
1.0
|
CB
|
A:HIS435
|
3.4
|
56.0
|
1.0
|
C13
|
A:T72501
|
3.5
|
53.4
|
1.0
|
ND1
|
A:HIS435
|
3.5
|
59.4
|
1.0
|
CG
|
A:HIS435
|
3.6
|
56.1
|
1.0
|
CA
|
A:CYS432
|
3.7
|
51.7
|
1.0
|
CG2
|
A:ILE345
|
3.7
|
50.8
|
1.0
|
SG
|
A:CYS432
|
3.7
|
51.6
|
1.0
|
CB
|
A:CYS432
|
4.0
|
49.9
|
1.0
|
O
|
A:CYS432
|
4.0
|
52.6
|
1.0
|
C17
|
A:T72501
|
4.2
|
56.6
|
1.0
|
CG1
|
A:ILE345
|
4.3
|
53.3
|
1.0
|
C
|
A:CYS432
|
4.4
|
53.0
|
1.0
|
CE1
|
A:HIS435
|
4.5
|
55.4
|
1.0
|
CB
|
A:ILE345
|
4.5
|
51.1
|
1.0
|
C12
|
A:T72501
|
4.6
|
58.1
|
1.0
|
CD2
|
A:HIS435
|
4.6
|
54.7
|
1.0
|
N
|
A:CYS432
|
4.7
|
46.8
|
1.0
|
O
|
A:LYS431
|
4.8
|
45.5
|
1.0
|
CA
|
A:HIS435
|
4.8
|
53.6
|
1.0
|
C19
|
A:T72501
|
4.9
|
53.7
|
1.0
|
F5
|
A:T72501
|
4.9
|
58.2
|
1.0
|
CE2
|
A:PHE439
|
5.0
|
62.7
|
1.0
|
|
Reference:
X.Ni,
A.Chaikuad,
S.Schierle,
D.Merk,
S.Knapp,
Structural Genomics Consortium (Sgc).
Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor To Be Published.
Page generated: Fri Aug 2 05:57:16 2024
|