Bromine in PDB 1cs7: Synthetic Dna Hairpin with Stilbenediether Linker

The structure of Synthetic Dna Hairpin with Stilbenediether Linker, PDB code: 1cs7 was solved by F.D.Lewis, X.Liu, Y.Wu, S.E.Miller, M.R.Wasielewski, R.L.Letsinger, R.Sanishvili, A.Joachimiak, V.Tereshko, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 3.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	27.760, 67.890, 61.830, 90.00, 96.80, 90.00
R / Rfree (%)	25.7 / 26.6

The structure of Synthetic Dna Hairpin with Stilbenediether Linker also contains other interesting chemical elements:

Strontium

(Sr)

4 atoms

The binding sites of Bromine atom in the Synthetic Dna Hairpin with Stilbenediether Linker (pdb code 1cs7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Synthetic Dna Hairpin with Stilbenediether Linker, PDB code: 1cs7:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Synthetic Dna Hairpin with Stilbenediether Linker


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Synthetic Dna Hairpin with Stilbenediether Linker within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2 b:53.6 occ:1.00 BR A:BRU2 0.0 53.6 1.0 C5 A:BRU2 1.9 36.4 1.0 C6 A:BRU2 2.8 36.4 1.0 C4 A:BRU2 2.9 36.4 1.0 O4 A:BRU2 3.2 36.4 1.0 C2' A:DG1 3.5 50.4 1.0 C8 A:DG1 3.5 49.0 1.0 N9 A:DG1 3.7 49.0 1.0 N7 A:DG1 3.8 49.0 1.0 C4 A:DG1 4.1 49.0 1.0 C5 A:DG1 4.1 49.0 1.0 N1 A:BRU2 4.1 36.4 1.0 N3 A:BRU2 4.2 36.4 1.0 C1' A:DG1 4.2 50.4 1.0 O5' A:DG1 4.3 47.6 1.0 C7 A:DT3 4.6 24.9 1.0 C2 A:BRU2 4.7 36.4 1.0 C3' A:DG1 4.7 50.4 1.0 N3 A:DG1 4.9 49.0 1.0 O4 A:DT3 5.0 24.9 1.0

Bromine binding site 2 out of 4 in the Synthetic Dna Hairpin with Stilbenediether Linker


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Synthetic Dna Hairpin with Stilbenediether Linker within 5.0Å range: probe atom residue distance (Å) B Occ B:Br102 b:53.6 occ:1.00 BR B:BRU102 0.0 53.6 1.0 C5 B:BRU102 1.9 36.4 1.0 C6 B:BRU102 2.8 36.4 1.0 C4 B:BRU102 2.9 36.4 1.0 O4 B:BRU102 3.1 36.4 1.0 C8 B:DG101 3.4 49.0 1.0 C2' B:DG101 3.4 50.4 1.0 N9 B:DG101 3.5 49.0 1.0 N7 B:DG101 3.7 49.0 1.0 C4 B:DG101 3.8 49.0 1.0 C5 B:DG101 3.9 49.0 1.0 C1' B:DG101 4.0 50.4 1.0 N3 B:BRU102 4.1 36.4 1.0 N1 B:BRU102 4.1 36.4 1.0 N3 B:DG101 4.5 49.0 1.0 O5' B:DG101 4.7 47.6 1.0 C6 B:DG101 4.7 49.0 1.0 C2 B:BRU102 4.7 36.4 1.0 C3' B:DG101 4.8 50.4 1.0

Bromine binding site 3 out of 4 in the Synthetic Dna Hairpin with Stilbenediether Linker


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Synthetic Dna Hairpin with Stilbenediether Linker within 5.0Å range: probe atom residue distance (Å) B Occ C:Br202 b:53.6 occ:1.00 BR C:BRU202 0.0 53.6 1.0 C5 C:BRU202 1.9 36.4 1.0 C6 C:BRU202 2.8 36.4 1.0 C4 C:BRU202 2.9 36.4 1.0 O4 C:BRU202 3.2 36.4 1.0 C8 C:DG201 3.5 49.0 1.0 C2' C:DG201 3.6 50.4 1.0 N9 C:DG201 3.7 49.0 1.0 N7 C:DG201 3.7 49.0 1.0 C5 C:DG201 3.9 49.0 1.0 C4 C:DG201 4.0 49.0 1.0 N1 C:BRU202 4.1 36.4 1.0 N3 C:BRU202 4.1 36.4 1.0 C1' C:DG201 4.2 50.4 1.0 C2 C:BRU202 4.7 36.4 1.0 N3 C:DG201 4.7 49.0 1.0 C6 C:DG201 4.8 49.0 1.0

Bromine binding site 4 out of 4 in the Synthetic Dna Hairpin with Stilbenediether Linker


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Synthetic Dna Hairpin with Stilbenediether Linker within 5.0Å range: probe atom residue distance (Å) B Occ D:Br302 b:53.6 occ:1.00 BR D:BRU302 0.0 53.6 1.0 C5 D:BRU302 1.9 36.4 1.0 C6 D:BRU302 2.8 36.4 1.0 C4 D:BRU302 2.9 36.4 1.0 O4 D:BRU302 3.2 36.4 1.0 C8 D:DG301 3.4 49.0 1.0 N9 D:DG301 3.6 49.0 1.0 N7 D:DG301 3.6 49.0 1.0 C2' D:DG301 3.6 50.4 1.0 C4 D:DG301 3.9 49.0 1.0 C5 D:DG301 4.0 49.0 1.0 C1' D:DG301 4.1 50.4 1.0 N1 D:BRU302 4.1 36.4 1.0 N3 D:BRU302 4.1 36.4 1.0 OP2 D:BRU302 4.6 52.2 1.0 C2 D:BRU302 4.7 36.4 1.0 N3 D:DG301 4.7 49.0 1.0 C6 D:DG301 4.8 49.0 1.0

F.D.Lewis, X.Liu, Y.Wu, S.E.Miller, M.R.Wasielewski, R.L.Letsinger, R.Sanishvili, A.Joachimiak, V.Tereshko, M.Egli. Structure and Photoinduced Electron Transfer in Exceptionally Stable Synthetic Dna Hairpins with Stilbenediether Linkers J.Am.Chem.Soc. V. 121 9905 1999.
ISSN: ISSN 0002-7863
DOI: 10.1021/JA991934U