Magnesium in PDB 8taq: Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6)

The structure of Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6), PDB code: 8taq was solved by C.R.Simmons, T.Macculloch, N.Stephanopoulos, H.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.44 / 2.95
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	68.886, 68.886, 56.745, 90, 90, 120
R / Rfree (%)	24.5 / 25.9

The binding sites of Magnesium atom in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6) (pdb code 8taq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6), PDB code: 8taq:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:61.1 occ:1.00 O6 A:DG14 3.5 61.1 1.0 N7 A:DG14 3.7 51.8 1.0 H41 B:DC0 3.8 64.8 1.0 H42 B:DC0 3.9 64.8 1.0 O6 A:DG15 4.0 59.2 1.0 N4 B:DC0 4.2 54.0 1.0 C6 A:DG14 4.2 53.8 1.0 C5 A:DG14 4.3 49.4 1.0 H5 A:DC13 4.7 63.7 1.0 C8 A:DG14 4.8 50.1 1.0 C5 A:DC13 4.8 53.1 1.0 H42 B:DC1 4.9 65.8 1.0

Magnesium binding site 2 out of 2 in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Sequence Specific (Aatt) Orientation of Hoechst Molecules at A Unique Minor Groove Binding Site (POSITION2) Within A Self-Assembled 3D Dna Lattice (4X6) within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg102 b:71.5 occ:1.00 H5'' C:DT8 4.5 75.6 1.0 H232 C:HT1101 4.7 100.5 1.0 OP1 C:DT8 4.7 65.6 1.0 H242 C:HT1101 5.0 97.5 1.0

C.R.Simmons, A.Buchberger, S.J.W.Henry, A.Novacek, N.E.Fahmi, T.Macculloch, N.Stephanopoulos, H.Yan. Site-Specific Arrangement and Structure Determination of Minor Groove Binding Molecules in Self-Assembled Three-Dimensional Dna Crystals. J.Am.Chem.Soc. V. 145 26075 2023.
ISSN: ESSN 1520-5126
PubMed: 37987645
DOI: 10.1021/JACS.3C07802