Bromine in PDB 3q9g: Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold

The structure of Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold, PDB code: 3q9g was solved by C.Liu, M.R.Sawaya, D.Eisenberg, J.S.Nowick, P.Cheng, J.Zheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.27 / 2.05
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	32.867, 32.867, 55.413, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.3

The binding sites of Bromine atom in the Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold (pdb code 3q9g). 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 Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold, PDB code: 3q9g:

Bromine binding site 1 out of 1 in the Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Vqivy Segment From Alzheimer'S Tau Displayed on 42-Membered Macrocycle Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:Br5 b:27.6 occ:1.00 BR A:4BF5 0.0 27.6 1.0 CZ A:4BF5 1.9 17.6 1.0 CE1 A:4BF5 2.8 12.8 1.0 CE2 A:4BF5 2.9 13.8 1.0 CD1 A:4BF5 4.1 14.0 1.0 CD2 A:4BF5 4.2 15.1 1.0 CG A:4BF5 4.7 12.9 1.0

C.Liu, M.R.Sawaya, P.N.Cheng, J.Zheng, J.S.Nowick, D.Eisenberg. Characteristics of Amyloid-Related Oligomers Revealed By Crystal Structures of Macrocyclic Beta-Sheet Mimics. J.Am.Chem.Soc. V. 133 6736 2011.
ISSN: ISSN 0002-7863
PubMed: 21473620
DOI: 10.1021/JA200222N