Chlorine in PDB 7arr: The De Novo Designed Hybrid Alpha/Beta-Miniprotein

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein, PDB code: 7arr was solved by M.Bejger, P.Fortuna, M.Drewniak-Switalska, W.Rypniewski, L.Berlicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.02 / 1.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	30.937, 32.068, 43.087, 114.16, 91.88, 109.86
R / Rfree (%)	12.9 / 16.1

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	4 atoms

The binding sites of Chlorine atom in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (pdb code 7arr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein, PDB code: 7arr:

Chlorine binding site 1 out of 1 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl102 b:27.3 occ:0.50 O D:HOH216 2.8 16.6 1.0 O D:HOH214 3.0 20.1 1.0 O D:HOH246 3.0 48.7 1.0 CG D:GLU4 3.3 25.2 1.0 CZ D:ARG8 3.4 27.2 1.0 NE D:ARG8 3.5 20.5 1.0 NH2 D:ARG8 3.7 34.6 1.0 NH1 D:ARG8 3.8 28.8 1.0 CG D:GLU5 3.8 11.5 1.0 CD D:ARG8 4.0 15.4 1.0 CB D:GLU4 4.0 16.7 1.0 OE2 D:GLU5 4.3 12.4 1.0 N D:GLU5 4.3 10.1 1.0 CD D:GLU4 4.4 49.1 1.0 C D:GLU4 4.5 10.3 1.0 CD D:GLU5 4.5 12.4 1.0 O D:HOH257 4.6 31.9 1.0 OG D:SER2 4.6 11.6 1.0 CA D:GLU5 4.6 9.5 1.0 O D:GLU4 4.8 11.5 1.0 CB D:GLU5 4.9 9.4 1.0 CA D:GLU4 5.0 13.1 1.0 OE1 D:GLU4 5.0 59.4 1.0

M.Bejger, P.Fortuna, M.Drewniak-Switalska, J.Plewka, W.Rypniewski, L.Berlicki. A Computationally Designed Beta-Amino Acid-Containing Miniprotein. Chem.Commun.(Camb.) V. 57 6015 2021.
ISSN: ESSN 1364-548X
PubMed: 34032224
DOI: 10.1039/D1CC02192C