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:

Sodium (Na) 1 atom

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

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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

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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: Wed Apr 5 10:39:43 2023

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