Magnesium in PDB 8t80: Sequence Specific (Aatt) Orientation of Hoechst Molecules at Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5)

The structure of Sequence Specific (Aatt) Orientation of Hoechst Molecules at Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5), PDB code: 8t80 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)	41.88 / 2.91
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	68.503, 68.503, 59.129, 90, 90, 120
R / Rfree (%)	21.9 / 23.6

The binding sites of Magnesium atom in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5) (pdb code 8t80). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5), PDB code: 8t80:

Magnesium binding site 1 out of 1 in the Sequence Specific (Aatt) Orientation of Hoechst Molecules at Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5)


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 Two Unique Minor Groove Binding Sites Within A Self-Assembled 3D Dna Lattice (4X5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:104.7 occ:1.00 O2 A:DT10 2.6 117.3 1.0 N3 A:DG11 3.1 79.3 1.0 O4' A:DG11 3.2 126.6 1.0 C1' A:DG11 3.8 90.8 1.0 C2 A:DT10 3.8 117.2 1.0 C2 A:DG11 3.8 89.1 1.0 C4 A:DG11 3.8 84.1 1.0 N2 B:DG5 3.9 109.2 1.0 N2 A:DG11 3.9 86.8 1.0 N9 A:DG11 4.1 84.1 1.0 C4' A:DG11 4.1 122.6 1.0 N3 A:DT10 4.5 113.3 1.0 N1 A:DT10 4.9 114.8 1.0 N1 A:DG11 4.9 94.0 1.0 C1' A:DT10 4.9 126.6 1.0 C5 A:DG11 5.0 82.2 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