Fluorine in PDB 7ars: The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine), PDB code: 7ars 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)	39.07 / 1.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.089, 35.481, 41.919, 90, 111.24, 90
R / Rfree (%)	17.5 / 22

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) (pdb code 7ars). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine), PDB code: 7ars:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:26.6 occ:0.50 F1 A:TFA101 0.0 26.6 0.5 C2 A:TFA101 1.4 29.6 0.5 F3 A:TFA101 2.1 38.1 0.5 F2 A:TFA101 2.2 35.1 0.5 C1 A:TFA101 2.4 31.1 0.5 O A:TFA101 2.8 35.4 0.5 O A:HOH211 3.2 25.6 1.0 OXT A:TFA101 3.4 46.6 0.5 CG2 A:VAL29 3.5 12.7 1.0 CB A:VAL29 3.6 11.3 1.0 CG A:LYS26 3.7 15.7 1.0 CG1 A:VAL29 3.8 12.1 1.0 O A:HOH239 3.8 27.8 1.0 CA A:LYS26 3.9 11.9 1.0 CB A:LYS26 4.0 12.8 1.0 O A:LYS26 4.4 12.6 1.0 C A:LYS26 4.7 12.2 1.0 CD A:LYS26 4.7 20.2 1.0 CD1 A:TYR25 4.7 11.9 1.0 CE1 A:TYR25 4.8 12.0 1.0 O A:HOH225 4.9 27.1 1.0 N A:LYS26 4.9 11.9 1.0

Fluorine binding site 2 out of 3 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:35.1 occ:0.50 F2 A:TFA101 0.0 35.1 0.5 C2 A:TFA101 1.4 29.6 0.5 F3 A:TFA101 2.1 38.1 0.5 F1 A:TFA101 2.2 26.6 0.5 C1 A:TFA101 2.4 31.1 0.5 OXT A:TFA101 2.5 46.6 0.5 O A:TFA101 3.5 35.4 0.5 CE1 A:TYR25 3.5 12.0 1.0 CD1 A:TYR25 3.6 11.9 1.0 CG A:LYS26 3.7 15.7 1.0 CG2 A:VAL29 4.1 12.7 1.0 CA A:LYS26 4.6 11.9 1.0 CB A:LYS26 4.7 12.8 1.0 CD A:LYS26 4.7 20.2 1.0 CZ A:TYR25 4.8 11.2 1.0 CE A:LYS26 4.8 24.4 1.0 CG A:TYR25 4.9 11.3 1.0 CB A:VAL29 5.0 11.3 1.0

Fluorine binding site 3 out of 3 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:38.1 occ:0.50 F3 A:TFA101 0.0 38.1 0.5 C2 A:TFA101 1.3 29.6 0.5 F1 A:TFA101 2.1 26.6 0.5 F2 A:TFA101 2.1 35.1 0.5 C1 A:TFA101 2.4 31.1 0.5 O A:TFA101 3.0 35.4 0.5 OXT A:TFA101 3.1 46.6 0.5 O A:HOH239 4.1 27.8 1.0 CG2 A:VAL29 4.2 12.7 1.0 CG1 A:VAL29 4.4 12.1 1.0 CB A:VAL29 4.7 11.3 1.0 OXT A:MSE35 4.8 16.5 1.0 CE1 A:TYR25 4.8 12.0 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