Bromine in PDB 6m5b: X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation

The structure of X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation, PDB code: 6m5b was solved by K.Abe, Y.Hirose, H.Eki, K.Takeda, T.Bando, M.Endo, H.Sugiyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.07 / 1.50
Space group	I 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	82.235, 82.235, 82.235, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 18.9

The structure of X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation (pdb code 6m5b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation, PDB code: 6m5b:

Bromine binding site 1 out of 1 in the X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Cyclic-Pip and Dna Complex in A Reverse Binding Orientation within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2 b:21.6 occ:1.00 BR A:CBR2 0.0 21.6 1.0 C5 A:CBR2 1.9 19.4 1.0 C6 A:CBR2 2.9 20.5 1.0 C4 A:CBR2 2.9 18.0 1.0 N4 A:CBR2 3.2 18.6 1.0 O A:HOH218 3.7 32.3 1.0 C2' A:DC1 3.7 23.0 1.0 O A:HOH229 3.7 33.4 1.0 C6 A:DC1 3.8 16.6 1.0 N6 A:DA3 4.0 21.7 1.0 N1 A:DC1 4.0 17.1 1.0 C5 A:DC1 4.1 16.9 1.0 N1 A:CBR2 4.2 20.8 1.0 N3 A:CBR2 4.3 20.0 1.0 C1' A:DC1 4.5 21.2 1.0 C2 A:DC1 4.5 17.3 1.0 C4 A:DC1 4.5 17.3 1.0 N3 A:DC1 4.7 16.8 1.0 O5' A:DC1 4.8 22.0 1.0 C2 A:CBR2 4.8 20.7 1.0 C6 A:DA3 4.9 19.7 1.0 C3' A:DC1 4.9 21.4 1.0

K.Abe, Y.Hirose, H.Eki, K.Takeda, T.Bando, M.Endo, H.Sugiyama. X-Ray Crystal Structure of A Cyclic-Pip-Dna Complex in the Reverse-Binding Orientation. J.Am.Chem.Soc. V. 142 10544 2020.
ISSN: ESSN 1520-5126
PubMed: 32401492
DOI: 10.1021/JACS.0C03972