Potassium in PDB 4daq: Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound Bmsg-Sh-3

The structure of Crystal Structure of An Intramolecular Human Telomeric Dna G- Quadruplex 21-Mer Bound By the Naphthalene Diimide Compound Bmsg-Sh-3, PDB code: 4daq 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)	22.69 / 2.75
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.510, 50.510, 51.720, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 27.5

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 Bmsg-Sh-3 (pdb code 4daq). 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 Bmsg-Sh-3, PDB code: 4daq:
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 Bmsg-Sh-3


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 Bmsg-Sh-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:K101 b:38.9 occ:1.00 O6 A:DG21 2.6 35.1 1.0 O6 A:DG3 2.7 42.9 1.0 O6 A:DG9 2.8 33.9 1.0 O6 A:DG15 2.8 40.5 1.0 O6 A:DG20 2.8 49.1 1.0 O6 A:DG2 2.8 40.3 1.0 O6 A:DG8 3.0 31.3 1.0 O6 A:DG14 3.1 40.2 1.0 K A:K102 3.3 34.7 1.0 C6 A:DG21 3.6 33.8 1.0 C6 A:DG2 3.6 37.7 1.0 C6 A:DG20 3.6 45.2 1.0 C6 A:DG15 3.7 41.7 1.0 C6 A:DG3 3.7 42.5 1.0 N1 A:DG15 3.7 41.7 1.0 C6 A:DG9 3.8 32.3 1.0 N1 A:DG21 3.8 32.8 1.0 C6 A:DG14 3.9 39.6 1.0 N1 A:DG2 3.9 38.0 1.0 C6 A:DG8 3.9 30.7 1.0 N1 A:DG20 3.9 44.4 1.0 N1 A:DG3 4.0 40.8 1.0 N1 A:DG9 4.0 33.0 1.0 N1 A:DG14 4.1 38.5 1.0 N1 A:DG8 4.3 31.6 1.0 CBQ A:R8G104 4.4 34.4 1.0 NCI A:R8G104 4.4 36.0 1.0 CBS A:R8G104 4.6 35.4 1.0 CBU A:R8G104 4.6 34.7 1.0 OAE A:R8G104 4.7 35.5 1.0 CBK A:R8G104 4.8 39.2 1.0 C5 A:DG2 4.8 35.0 1.0 C5 A:DG20 4.8 39.8 1.0 C5 A:DG21 4.9 33.2 1.0 CBW A:R8G104 4.9 34.0 1.0 CBY A:R8G104 4.9 34.5 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 Bmsg-Sh-3


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 Bmsg-Sh-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:K102 b:34.7 occ:1.00 O6 A:DG8 2.5 31.3 1.0 O6 A:DG2 2.6 40.3 1.0 O6 A:DG20 2.7 49.1 1.0 O6 A:DG14 2.7 40.2 1.0 O6 A:DG1 2.7 42.8 1.0 O6 A:DG7 2.8 30.4 1.0 O6 A:DG19 2.9 47.3 1.0 K A:K101 3.3 38.9 1.0 O6 A:DG13 3.3 44.1 1.0 C6 A:DG2 3.4 37.7 1.0 C6 A:DG8 3.5 30.7 1.0 C6 A:DG14 3.5 39.6 1.0 C6 A:DG20 3.5 45.2 1.0 C6 A:DG7 3.6 28.8 1.0 K A:K103 3.6 42.3 0.5 C6 A:DG1 3.7 40.2 1.0 N1 A:DG2 3.7 38.0 1.0 N1 A:DG14 3.7 38.5 1.0 C6 A:DG19 3.8 46.8 1.0 N1 A:DG20 3.8 44.4 1.0 N1 A:DG8 3.9 31.6 1.0 C6 A:DG13 3.9 40.2 1.0 N1 A:DG7 4.0 28.5 1.0 N1 A:DG1 4.0 38.0 1.0 N1 A:DG19 4.2 49.5 1.0 N1 A:DG13 4.2 38.2 1.0 C5 A:DG2 4.7 35.0 1.0 C5 A:DG8 4.7 28.4 1.0 C5 A:DG7 4.8 27.1 1.0 C5 A:DG20 4.8 39.8 1.0 C5 A:DG14 4.8 37.8 1.0 O6 A:DG3 4.9 42.9 1.0 C5 A:DG1 4.9 40.3 1.0 C5 A:DG13 5.0 37.2 1.0 C5 A:DG19 5.0 46.4 1.0 O6 A:DG9 5.0 33.9 1.0 C2 A:DG2 5.0 37.6 1.0 O6 A:DG15 5.0 40.5 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 Bmsg-Sh-3


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 Bmsg-Sh-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:K103 b:42.3 occ:0.50 O6 A:DG7 2.6 30.4 1.0 O6 A:DG13 2.6 44.1 1.0 O6 A:DG19 2.8 47.3 1.0 O6 A:DG1 2.9 42.8 1.0 C6 A:DG7 3.5 28.8 1.0 C6 A:DG13 3.6 40.2 1.0 K A:K102 3.6 34.7 1.0 C6 A:DG1 3.7 40.2 1.0 C6 A:DG19 3.7 46.8 1.0 N1 A:DG7 3.9 28.5 1.0 N1 A:DG13 3.9 38.2 1.0 N1 A:DG19 4.0 49.5 1.0 N1 A:DG1 4.0 38.0 1.0 C5 A:DG7 4.7 27.1 1.0 C5 A:DG1 4.7 40.3 1.0 C5 A:DG19 4.9 46.4 1.0 C5 A:DG13 4.9 37.2 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