Potassium in PDB 4da3: Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41.

The structure of Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41., PDB code: 4da3 was solved by G.W.Collie, S.Neidle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.81 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.310, 51.310, 51.940, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 28.2

The binding sites of Potassium atom in the Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41. (pdb code 4da3). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 3 binding sites of Potassium where determined in the Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41., PDB code: 4da3:
Jump to Potassium binding site number: 1; 2; 3;

Potassium binding site 1 out of 3 in the Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41.


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 An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41. within 5.0Å range: probe atom residue distance (Å) B Occ A:K101 b:29.8 occ:1.00 O6 A:DG9 2.6 24.1 1.0 O6 A:DG3 2.6 25.9 1.0 O6 A:DG21 2.7 30.2 1.0 O6 A:DG15 2.8 29.2 1.0 O6 A:DG2 2.9 29.9 1.0 O6 A:DG8 2.9 30.1 1.0 O6 A:DG20 3.0 36.3 1.0 O6 A:DG14 3.2 34.0 1.0 K A:K102 3.4 26.4 1.0 C6 A:DG9 3.6 23.2 1.0 C6 A:DG3 3.6 24.2 1.0 C6 A:DG21 3.7 28.6 1.0 C6 A:DG2 3.7 25.4 1.0 C6 A:DG15 3.7 30.4 1.0 C6 A:DG20 3.8 33.2 1.0 C6 A:DG8 3.8 26.4 1.0 N1 A:DG21 3.9 28.5 1.0 N1 A:DG2 3.9 23.6 1.0 N1 A:DG3 4.0 23.2 1.0 N1 A:DG9 4.0 23.1 1.0 N1 A:DG15 4.0 31.9 1.0 C6 A:DG14 4.0 31.1 1.0 N1 A:DG20 4.1 33.0 1.0 N1 A:DG8 4.2 25.7 1.0 N1 A:DG14 4.3 31.1 1.0 NCJ A:0DX104 4.4 27.3 1.0 CBR A:0DX104 4.4 26.8 1.0 CBT A:0DX104 4.6 27.2 1.0 CBV A:0DX104 4.7 26.1 1.0 OAF A:0DX104 4.7 27.5 1.0 CBL A:0DX104 4.8 29.9 1.0 CBX A:0DX104 4.8 26.6 1.0 CBZ A:0DX104 4.9 26.5 1.0 C5 A:DG9 4.9 23.1 1.0 C5 A:DG2 4.9 25.8 1.0 C5 A:DG3 5.0 24.4 1.0 C5 A:DG8 5.0 26.0 1.0 C5 A:DG21 5.0 28.9 1.0 C5 A:DG20 5.0 32.6 1.0

Potassium binding site 2 out of 3 in the Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41.


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 An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41. within 5.0Å range: probe atom residue distance (Å) B Occ A:K102 b:26.4 occ:1.00 O6 A:DG20 2.7 36.3 1.0 O6 A:DG8 2.7 30.1 1.0 O6 A:DG1 2.8 34.2 1.0 O6 A:DG2 2.8 29.9 1.0 O6 A:DG7 2.8 26.0 1.0 O6 A:DG14 2.9 34.0 1.0 O6 A:DG19 3.0 39.0 1.0 O6 A:DG13 3.4 30.3 1.0 K A:K101 3.4 29.8 1.0 K A:K103 3.5 19.5 0.5 C6 A:DG20 3.6 33.2 1.0 C6 A:DG2 3.7 25.4 1.0 C6 A:DG8 3.7 26.4 1.0 C6 A:DG7 3.7 22.1 1.0 C6 A:DG14 3.8 31.1 1.0 C6 A:DG1 3.8 30.5 1.0 C6 A:DG19 3.9 36.4 1.0 N1 A:DG2 3.9 23.6 1.0 N1 A:DG20 4.0 33.0 1.0 N1 A:DG14 4.0 31.1 1.0 C6 A:DG13 4.0 26.4 1.0 N1 A:DG8 4.1 25.7 1.0 N1 A:DG7 4.1 21.0 1.0 N1 A:DG19 4.2 34.7 1.0 N1 A:DG13 4.3 26.5 1.0 N1 A:DG1 4.3 28.7 1.0 C5 A:DG20 4.9 32.6 1.0 C5 A:DG2 4.9 25.8 1.0 C5 A:DG7 4.9 21.6 1.0 C5 A:DG8 4.9 26.0 1.0 O6 A:DG15 5.0 29.2 1.0

Potassium binding site 3 out of 3 in the Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41.


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 An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound MM41. within 5.0Å range: probe atom residue distance (Å) B Occ A:K103 b:19.5 occ:0.50 O6 A:DG7 2.7 26.0 1.0 O6 A:DG13 2.8 30.3 1.0 O6 A:DG19 3.0 39.0 1.0 O6 A:DG1 3.3 34.2 1.0 K A:K102 3.5 26.4 1.0 C6 A:DG7 3.6 22.1 1.0 C6 A:DG13 3.8 26.4 1.0 C6 A:DG19 3.9 36.4 1.0 N1 A:DG7 3.9 21.0 1.0 C6 A:DG1 4.0 30.5 1.0 N1 A:DG13 4.1 26.5 1.0 N1 A:DG19 4.2 34.7 1.0 N1 A:DG1 4.2 28.7 1.0 C5 A:DG7 4.8 21.6 1.0

M.Micco, G.W.Collie, A.G.Dale, S.A.Ohnmacht, I.Pazitna, M.Gunaratnam, A.P.Reszka, S.Neidle. Structure-Based Design and Evaluation of Naphthalene Diimide G-Quadruplex Ligands As Telomere Targeting Agents in Pancreatic Cancer Cells. J.Med.Chem. V. 56 2959 2013.
ISSN: ISSN 0022-2623
PubMed: 23514618
DOI: 10.1021/JM301899Y