Arsenic in PDB 8tbo: Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5)

The structure of Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5), PDB code: 8tbo 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)	43.09 / 2.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.164, 68.164, 63.053, 90, 90, 120
R / Rfree (%)	21.2 / 24.3

The binding sites of Arsenic atom in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5) (pdb code 8tbo). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5), PDB code: 8tbo:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5) within 5.0Å range: probe atom residue distance (Å) B Occ B:As101 b:126.7 occ:1.00 O6 B:DG2 4.2 61.2 1.0 N7 B:DG2 4.4 49.6 1.0 O4 B:DT3 4.8 64.7 1.0 C6 B:DG2 4.9 54.5 1.0

Arsenic binding site 2 out of 4 in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5) within 5.0Å range: probe atom residue distance (Å) B Occ C:As101 b:190.2 occ:1.00 O4 C:DT1 4.9 83.4 1.0

Arsenic binding site 3 out of 4 in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5) within 5.0Å range: probe atom residue distance (Å) B Occ C:As102 b:164.9 occ:1.00 O2 C:DT3 3.2 88.6 1.0 O4' C:DG4 3.8 106.4 1.0 C2 C:DT3 4.3 89.8 1.0 C4' C:DG4 4.5 104.5 1.0 N3 C:DG4 4.5 80.7 1.0 C2 A:DA21 4.6 83.7 1.0 C1' C:DT3 4.7 98.6 1.0 C1' C:DG4 4.7 95.3 1.0 O4' C:DT3 4.9 100.1 1.0 C4 C:DG4 4.9 82.7 1.0

Arsenic binding site 4 out of 4 in the Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5)


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Sequence Specific (Aatt) Orientation of Netropsin Molecules at A Unique Minor Groove Binding Site (POSITION1) Within A Self-Assembled 3D Dna Lattice (4X5) within 5.0Å range: probe atom residue distance (Å) B Occ D:As101 b:192.4 occ:1.00 O6 D:DG10 3.6 61.3 1.0 N7 D:DG10 4.1 64.7 1.0 C6 D:DG10 4.5 65.2 1.0 C5 D:DG10 4.7 71.2 1.0 N7 B:DA5 4.7 65.2 1.0 O6 A:DG8 4.7 72.1 1.0 N4 D:DC11 4.8 59.6 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