Potassium in PDB 8d29: Crystal Structure of Theophylline Aptamer - Apo Form
Protein crystallography data
The structure of Crystal Structure of Theophylline Aptamer - Apo Form, PDB code: 8d29
was solved by
E.Menichelli,
G.Spraggon,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
68.66 /
1.81
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
76.151,
92.849,
93.639,
97.34,
90.32,
106.92
|
R / Rfree (%)
|
17.6 /
21.1
|
Other elements in 8d29:
The structure of Crystal Structure of Theophylline Aptamer - Apo Form also contains other interesting chemical elements:
Potassium Binding Sites:
The binding sites of Potassium atom in the Crystal Structure of Theophylline Aptamer - Apo Form
(pdb code 8d29). This binding sites where shown within
5.0 Angstroms radius around Potassium atom.
In total 5 binding sites of Potassium where determined in the
Crystal Structure of Theophylline Aptamer - Apo Form, PDB code: 8d29:
Jump to Potassium binding site number:
1;
2;
3;
4;
5;
Potassium binding site 1 out
of 5 in 8d29
Go back to
Potassium Binding Sites List in 8d29
Potassium binding site 1 out
of 5 in the Crystal Structure of Theophylline Aptamer - Apo Form
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 1 of Crystal Structure of Theophylline Aptamer - Apo Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K301
b:20.8
occ:0.51
|
O
|
A:HOH513
|
2.7
|
16.2
|
1.0
|
OP1
|
C:A15
|
2.8
|
21.0
|
1.0
|
O
|
A:TYR34
|
2.8
|
19.9
|
1.0
|
O
|
A:HOH447
|
2.8
|
19.1
|
1.0
|
CD1
|
A:TYR104
|
3.4
|
21.6
|
1.0
|
O
|
A:GLY103
|
3.6
|
17.3
|
1.0
|
CA
|
A:SER35
|
3.6
|
14.3
|
1.0
|
O3'
|
C:A14
|
3.6
|
18.0
|
1.0
|
C5'
|
C:A15
|
3.7
|
16.4
|
1.0
|
P
|
C:A15
|
3.7
|
16.0
|
1.0
|
C
|
A:TYR34
|
3.8
|
19.6
|
1.0
|
CE1
|
A:TYR104
|
3.8
|
22.5
|
1.0
|
OG
|
A:SER35
|
3.9
|
18.5
|
1.0
|
CA
|
A:TYR104
|
3.9
|
18.6
|
1.0
|
CB
|
A:SER35
|
4.1
|
15.6
|
1.0
|
C
|
A:GLY103
|
4.1
|
19.7
|
1.0
|
N
|
A:SER35
|
4.1
|
15.6
|
1.0
|
O5'
|
C:A15
|
4.2
|
16.6
|
1.0
|
O
|
A:GLN102
|
4.3
|
15.7
|
1.0
|
CG
|
A:TYR104
|
4.3
|
21.9
|
1.0
|
N
|
A:TYR104
|
4.3
|
15.0
|
1.0
|
O
|
A:HOH484
|
4.4
|
16.2
|
1.0
|
O2'
|
C:A14
|
4.6
|
21.2
|
1.0
|
N
|
A:SER36
|
4.6
|
12.5
|
1.0
|
C
|
A:SER35
|
4.6
|
16.2
|
1.0
|
CB
|
A:TYR104
|
4.6
|
18.0
|
1.0
|
N
|
A:ARG105
|
4.8
|
17.0
|
1.0
|
O
|
A:HOH476
|
4.9
|
15.0
|
1.0
|
C3'
|
C:A14
|
4.9
|
17.8
|
1.0
|
C
|
A:TYR104
|
4.9
|
20.5
|
1.0
|
CZ
|
A:TYR104
|
5.0
|
34.2
|
1.0
|
|
Potassium binding site 2 out
of 5 in 8d29
Go back to
Potassium Binding Sites List in 8d29
Potassium binding site 2 out
of 5 in the Crystal Structure of Theophylline Aptamer - Apo Form
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 2 of Crystal Structure of Theophylline Aptamer - Apo Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K302
b:14.8
occ:0.38
|
O
|
A:HOH666
|
2.5
|
26.2
|
1.0
|
OH
|
A:TYR63
|
2.6
|
12.2
|
1.0
|
O
|
A:HOH557
|
2.8
|
38.8
|
1.0
|
OG1
|
A:THR61
|
2.8
|
16.0
|
1.0
|
CE2
|
A:TYR63
|
3.5
|
14.2
|
1.0
|
CZ
|
A:TYR63
|
3.5
|
15.3
|
1.0
|
CB
|
A:THR61
|
3.6
|
15.9
|
1.0
|
CG2
|
A:THR61
|
3.8
|
14.4
|
1.0
|
O
|
A:HOH480
|
4.0
|
17.5
|
1.0
|
CG2
|
A:THR72
|
4.0
|
19.0
|
1.0
|
O
|
A:HOH515
|
4.0
|
30.7
|
1.0
|
O
|
A:HOH427
|
4.2
|
40.6
|
1.0
|
O
|
A:HOH695
|
4.2
|
46.7
|
1.0
|
O
|
A:ILE73
|
4.3
|
13.1
|
1.0
|
O
|
A:HOH676
|
4.4
|
30.9
|
1.0
|
CE1
|
A:TYR63
|
4.8
|
16.0
|
1.0
|
CD2
|
A:TYR63
|
4.8
|
15.2
|
1.0
|
N
|
A:ILE73
|
4.9
|
11.3
|
1.0
|
NZ
|
A:LYS68
|
5.0
|
34.7
|
1.0
|
CA
|
A:THR61
|
5.0
|
15.6
|
1.0
|
|
Potassium binding site 3 out
of 5 in 8d29
Go back to
Potassium Binding Sites List in 8d29
Potassium binding site 3 out
of 5 in the Crystal Structure of Theophylline Aptamer - Apo Form
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 3 of Crystal Structure of Theophylline Aptamer - Apo Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:K301
b:21.2
occ:0.39
|
O
|
D:HOH675
|
2.6
|
38.6
|
1.0
|
OH
|
D:TYR63
|
2.7
|
14.0
|
1.0
|
OG1
|
D:THR61
|
2.7
|
14.3
|
1.0
|
O
|
D:HOH680
|
2.8
|
29.3
|
1.0
|
CE2
|
D:TYR63
|
3.3
|
16.1
|
1.0
|
CZ
|
D:TYR63
|
3.4
|
14.5
|
1.0
|
CB
|
D:THR61
|
3.5
|
16.2
|
1.0
|
CG2
|
D:THR61
|
3.8
|
18.0
|
1.0
|
O
|
D:HOH591
|
4.0
|
38.2
|
1.0
|
O
|
D:HOH707
|
4.1
|
46.9
|
1.0
|
O
|
D:HOH447
|
4.2
|
19.5
|
1.0
|
CG2
|
D:THR72
|
4.2
|
17.7
|
1.0
|
O
|
D:HOH597
|
4.4
|
40.4
|
1.0
|
O
|
D:ILE73
|
4.5
|
13.4
|
1.0
|
O
|
A:HOH676
|
4.5
|
30.9
|
1.0
|
CD2
|
D:TYR63
|
4.7
|
12.6
|
1.0
|
CE1
|
D:TYR63
|
4.8
|
16.4
|
1.0
|
CA
|
D:THR61
|
4.9
|
12.3
|
1.0
|
N
|
D:ILE73
|
4.9
|
13.0
|
1.0
|
O
|
D:HOH662
|
5.0
|
37.0
|
1.0
|
|
Potassium binding site 4 out
of 5 in 8d29
Go back to
Potassium Binding Sites List in 8d29
Potassium binding site 4 out
of 5 in the Crystal Structure of Theophylline Aptamer - Apo Form
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 4 of Crystal Structure of Theophylline Aptamer - Apo Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:K301
b:37.8
occ:1.00
|
OG
|
E:SER92
|
2.7
|
20.6
|
1.0
|
O
|
D:HOH417
|
2.7
|
18.7
|
1.0
|
O
|
E:HOH537
|
2.9
|
18.4
|
1.0
|
O
|
E:GLN90
|
3.1
|
16.7
|
1.0
|
N
|
E:ALA35
|
3.2
|
10.3
|
1.0
|
CB
|
E:SER92
|
3.3
|
16.6
|
1.0
|
CB
|
E:ALA35
|
3.4
|
11.4
|
1.0
|
O
|
E:ALA33
|
3.4
|
17.3
|
1.0
|
N
|
E:SER92
|
3.5
|
15.3
|
1.0
|
C
|
E:VAL34
|
3.6
|
18.0
|
1.0
|
C
|
E:ALA33
|
3.7
|
19.8
|
1.0
|
CA
|
E:VAL34
|
3.7
|
14.7
|
1.0
|
N
|
E:VAL34
|
3.8
|
16.1
|
1.0
|
CA
|
E:ALA35
|
3.9
|
11.7
|
1.0
|
CA
|
E:SER92
|
4.0
|
18.9
|
1.0
|
C
|
E:GLN91
|
4.1
|
15.9
|
1.0
|
C
|
E:GLN90
|
4.1
|
14.0
|
1.0
|
NE2
|
E:GLN90
|
4.1
|
18.6
|
1.0
|
CD
|
E:GLN90
|
4.2
|
22.3
|
1.0
|
OE1
|
E:GLN90
|
4.2
|
20.1
|
1.0
|
CA
|
E:GLN91
|
4.3
|
15.3
|
1.0
|
O
|
E:VAL34
|
4.4
|
16.5
|
1.0
|
O
|
D:ARG110
|
4.5
|
15.2
|
1.0
|
N
|
E:GLN91
|
4.6
|
13.2
|
1.0
|
CA
|
E:ALA33
|
4.7
|
14.8
|
1.0
|
C
|
D:ARG110
|
4.7
|
14.8
|
1.0
|
O
|
E:HOH487
|
4.7
|
21.5
|
1.0
|
O
|
E:GLN91
|
4.8
|
14.8
|
1.0
|
CB
|
D:ARG110
|
4.9
|
18.1
|
1.0
|
CB
|
E:GLN90
|
4.9
|
15.9
|
1.0
|
N
|
D:GLY111
|
4.9
|
13.1
|
1.0
|
CG
|
E:GLN90
|
5.0
|
14.6
|
1.0
|
|
Potassium binding site 5 out
of 5 in 8d29
Go back to
Potassium Binding Sites List in 8d29
Potassium binding site 5 out
of 5 in the Crystal Structure of Theophylline Aptamer - Apo Form
Mono view
Stereo pair view
|
A full contact list of Potassium with other atoms in the K binding
site number 5 of Crystal Structure of Theophylline Aptamer - Apo Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:K301
b:22.5
occ:0.26
|
OG1
|
H:THR72
|
2.7
|
18.1
|
1.0
|
O
|
H:HOH410
|
2.7
|
38.9
|
1.0
|
O
|
H:ARG70
|
3.0
|
15.8
|
1.0
|
OD1
|
H:ASN87
|
3.0
|
27.6
|
1.0
|
N
|
H:THR72
|
3.2
|
13.0
|
1.0
|
C
|
H:PHE71
|
3.3
|
14.4
|
1.0
|
CB
|
H:THR72
|
3.5
|
14.2
|
1.0
|
O
|
H:GLN85
|
3.5
|
17.5
|
1.0
|
C
|
H:ARG70
|
3.6
|
16.3
|
1.0
|
CA
|
H:PHE71
|
3.7
|
11.0
|
1.0
|
O
|
H:PHE71
|
3.9
|
15.3
|
1.0
|
N
|
H:PHE71
|
3.9
|
16.2
|
1.0
|
CA
|
H:THR72
|
3.9
|
12.3
|
1.0
|
CG
|
H:GLN85
|
3.9
|
16.4
|
1.0
|
O
|
H:HOH602
|
4.0
|
43.0
|
1.0
|
CG
|
H:ASN87
|
4.0
|
22.1
|
1.0
|
CB
|
H:GLN85
|
4.2
|
14.8
|
1.0
|
C
|
H:GLN85
|
4.3
|
12.0
|
1.0
|
O
|
H:HOH409
|
4.5
|
33.4
|
1.0
|
CB
|
H:ASN87
|
4.6
|
15.2
|
1.0
|
CA
|
H:ARG70
|
4.8
|
17.1
|
1.0
|
O
|
H:HOH606
|
4.8
|
51.4
|
1.0
|
N
|
H:ASN87
|
4.8
|
13.8
|
1.0
|
CG2
|
H:THR72
|
4.9
|
21.6
|
1.0
|
CA
|
H:GLN85
|
4.9
|
10.4
|
1.0
|
ND2
|
H:ASN87
|
5.0
|
20.3
|
1.0
|
|
Reference:
E.Menichelli,
B.J.Lam,
Y.Wang,
V.S.Wang,
J.Shaffer,
K.F.Tjhung,
B.Bursulaya,
T.N.Nguyen,
T.Vo,
P.B.Alper,
C.S.Mcallister,
D.H.Jones,
G.Spraggon,
P.Y.Michellys,
J.Joslin,
G.F.Joyce,
J.Rogers.
Discovery of Small Molecules That Target A Tertiary-Structured Rna. Proc.Natl.Acad.Sci.Usa V. 119 17119 2022.
ISSN: ESSN 1091-6490
PubMed: 36413497
DOI: 10.1073/PNAS.2213117119
Page generated: Mon Aug 12 23:27:48 2024
|