Atomistry » Fluorine » PDB 7a16-7auz » 7arr
Atomistry »
  Fluorine »
    PDB 7a16-7auz »
      7arr »

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

Protein crystallography data

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

Other elements in 7arr:

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

Chlorine (Cl) 1 atom
Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein, PDB code: 7arr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 1 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:14.1
occ:0.50
F1 A:TFA101 0.0 14.1 0.5
F2 A:TFA101 1.1 14.0 0.5
C2 A:TFA101 1.3 13.9 0.5
F1 A:TFA101 1.5 15.3 0.5
C2 A:TFA101 1.6 15.7 0.5
F3 A:TFA101 2.0 14.6 0.5
F2 A:TFA101 2.1 15.8 0.5
C1 A:TFA101 2.4 13.5 0.5
F3 A:TFA101 2.5 15.0 0.5
O A:TFA101 2.8 16.7 0.5
C1 A:TFA101 2.9 15.1 0.5
CD1 A:LEU35 3.2 14.3 1.0
OXT A:TFA101 3.4 17.0 0.5
OXT A:TFA101 3.4 15.1 0.5
CE1 B:TYR25 3.4 9.9 1.0
CD1 B:TYR25 3.6 10.2 1.0
O A:TFA101 3.7 22.8 0.5
CG2 B:VAL29 3.7 7.2 1.0
CG B:LYS26 3.9 15.2 1.0
CG2 A:VAL29 4.0 9.6 1.0
CG1 A:VAL29 4.3 8.3 1.0
CG A:LEU35 4.4 12.2 1.0
CB B:VAL29 4.4 7.9 1.0
CB A:VAL29 4.5 9.4 1.0
CA B:LYS26 4.5 10.0 1.0
CE1 A:TYR25 4.5 7.0 1.0
CZ B:TYR25 4.7 8.4 1.0
CB B:LYS26 4.7 10.3 1.0
O A:HOH223 4.7 15.5 0.5
CG1 B:VAL29 4.8 8.0 1.0
CG B:TYR25 4.9 9.2 1.0
N B:LYS26 5.0 7.5 1.0
CD B:LYS26 5.0 20.5 1.0

Fluorine binding site 2 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 2 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:15.3
occ:0.50
F1 A:TFA101 0.0 15.3 0.5
C2 A:TFA101 1.2 13.9 0.5
C2 A:TFA101 1.3 15.7 0.5
C1 A:TFA101 1.4 13.5 0.5
O A:TFA101 1.5 16.7 0.5
F3 A:TFA101 1.5 14.6 0.5
F1 A:TFA101 1.5 14.1 0.5
F2 A:TFA101 2.1 14.0 0.5
F3 A:TFA101 2.1 15.0 0.5
C1 A:TFA101 2.4 15.1 0.5
OXT A:TFA101 2.5 15.1 0.5
F2 A:TFA101 2.6 15.8 0.5
OXT A:TFA101 2.6 17.0 0.5
CD1 A:LEU35 3.4 14.3 1.0
O A:TFA101 3.5 22.8 0.5
O A:HOH223 3.6 15.5 0.5
CG A:LYS26 3.8 7.9 1.0
CG2 A:VAL29 3.9 9.6 1.0
CB A:LYS26 4.3 7.4 1.0
CA A:LYS26 4.3 6.8 1.0
O A:HOH233 4.3 18.5 1.0
CB A:VAL29 4.3 9.4 1.0
CG1 A:VAL29 4.5 8.3 1.0
CE1 A:TYR25 4.5 7.0 1.0
CD A:LYS26 4.6 11.0 1.0
CG B:LYS26 4.7 15.2 1.0
CD1 A:TYR25 4.7 10.1 1.0
CE1 B:TYR25 4.7 9.9 1.0
CG A:LEU35 4.8 12.2 1.0
CG2 B:VAL29 4.9 7.2 1.0
CE A:LYS26 4.9 13.9 1.0
CD1 B:TYR25 5.0 10.2 1.0

Fluorine binding site 3 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 3 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:15.8
occ:0.50
F2 A:TFA101 0.0 15.8 0.5
F2 A:TFA101 1.2 14.0 0.5
C2 A:TFA101 1.4 15.7 0.5
C2 A:TFA101 1.4 13.9 0.5
F3 A:TFA101 1.8 15.0 0.5
C1 A:TFA101 1.9 15.1 0.5
O A:TFA101 2.0 22.8 0.5
F1 A:TFA101 2.1 14.1 0.5
F3 A:TFA101 2.2 14.6 0.5
F1 A:TFA101 2.6 15.3 0.5
C1 A:TFA101 2.6 13.5 0.5
OXT A:TFA101 2.8 17.0 0.5
OXT A:TFA101 3.0 15.1 0.5
O B:HOH232 3.1 12.4 1.0
CB B:VAL29 3.6 7.9 1.0
CG2 B:VAL29 3.6 7.2 1.0
O A:TFA101 3.6 16.7 0.5
CG1 B:VAL29 3.6 8.0 1.0
CG B:LYS26 3.7 15.2 1.0
CA B:LYS26 3.9 10.0 1.0
CB B:LYS26 4.0 10.3 1.0
O B:LYS26 4.3 7.5 1.0
C B:LYS26 4.6 7.7 1.0
CD1 B:LEU35 4.7 11.2 1.0
O A:HOH238 4.7 35.8 1.0
CD B:LYS26 4.7 20.5 1.0
CD1 A:LEU35 4.9 14.3 1.0
CD1 B:TYR25 4.9 10.2 1.0
N B:LYS26 4.9 7.5 1.0
CE1 A:TYR25 4.9 7.0 1.0
CE1 B:TYR25 5.0 9.9 1.0

Fluorine binding site 4 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 4 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:14.0
occ:0.50
F2 A:TFA101 0.0 14.0 0.5
F1 A:TFA101 1.1 14.1 0.5
F2 A:TFA101 1.2 15.8 0.5
C2 A:TFA101 1.2 13.9 0.5
C2 A:TFA101 1.4 15.7 0.5
F1 A:TFA101 2.1 15.3 0.5
F3 A:TFA101 2.1 14.6 0.5
F3 A:TFA101 2.2 15.0 0.5
C1 A:TFA101 2.4 15.1 0.5
C1 A:TFA101 2.5 13.5 0.5
O A:TFA101 2.9 22.8 0.5
OXT A:TFA101 3.1 17.0 0.5
OXT A:TFA101 3.2 15.1 0.5
O A:TFA101 3.3 16.7 0.5
CG2 B:VAL29 3.4 7.2 1.0
CG B:LYS26 3.5 15.2 1.0
CA B:LYS26 3.8 10.0 1.0
CB B:VAL29 3.8 7.9 1.0
CD1 B:TYR25 3.9 10.2 1.0
CD1 A:LEU35 3.9 14.3 1.0
CE1 B:TYR25 4.0 9.9 1.0
CB B:LYS26 4.0 10.3 1.0
CG1 B:VAL29 4.1 8.0 1.0
O B:HOH232 4.1 12.4 1.0
N B:LYS26 4.5 7.5 1.0
CD B:LYS26 4.6 20.5 1.0
O B:TYR25 4.6 6.8 1.0
O B:LYS26 4.7 7.5 1.0
CE1 A:TYR25 4.8 7.0 1.0
C B:LYS26 4.8 7.7 1.0
C B:TYR25 4.9 7.9 1.0
CG2 A:VAL29 4.9 9.6 1.0
CE B:LYS26 5.0 18.5 1.0

Fluorine binding site 5 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 5 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:14.6
occ:0.50
F3 A:TFA101 0.0 14.6 0.5
F3 A:TFA101 0.9 15.0 0.5
C2 A:TFA101 1.3 13.9 0.5
C2 A:TFA101 1.4 15.7 0.5
F1 A:TFA101 1.5 15.3 0.5
F1 A:TFA101 2.0 14.1 0.5
F2 A:TFA101 2.1 14.0 0.5
F2 A:TFA101 2.2 15.8 0.5
C1 A:TFA101 2.4 13.5 0.5
C1 A:TFA101 2.7 15.1 0.5
O A:TFA101 2.8 16.7 0.5
CE1 A:TYR25 3.3 7.0 1.0
OXT A:TFA101 3.3 15.1 0.5
OXT A:TFA101 3.4 17.0 0.5
O A:TFA101 3.5 22.8 0.5
CD1 A:TYR25 3.6 10.1 1.0
CG A:LYS26 3.7 7.9 1.0
CG2 A:VAL29 4.0 9.6 1.0
CG2 B:VAL29 4.1 7.2 1.0
CD1 B:LEU35 4.1 11.2 1.0
CG1 B:VAL29 4.1 8.0 1.0
CB B:VAL29 4.5 7.9 1.0
CA A:LYS26 4.5 6.8 1.0
CZ A:TYR25 4.5 7.9 1.0
CB A:LYS26 4.6 7.4 1.0
CD A:LYS26 4.7 11.0 1.0
CE A:LYS26 4.7 13.9 1.0
CD1 A:LEU35 4.8 14.3 1.0
CB A:VAL29 4.8 9.4 1.0
CE1 B:TYR25 4.9 9.9 1.0
CG A:TYR25 4.9 12.1 1.0
O A:HOH223 4.9 15.5 0.5
OH A:TYR25 5.0 8.7 1.0

Fluorine binding site 6 out of 6 in 7arr

Go back to Fluorine Binding Sites List in 7arr
Fluorine binding site 6 out of 6 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F101

b:15.0
occ:0.50
F3 A:TFA101 0.0 15.0 0.5
F3 A:TFA101 0.9 14.6 0.5
C2 A:TFA101 1.3 15.7 0.5
C2 A:TFA101 1.5 13.9 0.5
F2 A:TFA101 1.8 15.8 0.5
F1 A:TFA101 2.1 15.3 0.5
F2 A:TFA101 2.2 14.0 0.5
C1 A:TFA101 2.2 15.1 0.5
C1 A:TFA101 2.5 13.5 0.5
F1 A:TFA101 2.5 14.1 0.5
O A:TFA101 2.8 22.8 0.5
OXT A:TFA101 3.1 15.1 0.5
OXT A:TFA101 3.1 17.0 0.5
O A:TFA101 3.2 16.7 0.5
CD1 B:LEU35 3.5 11.2 1.0
CE1 A:TYR25 3.7 7.0 1.0
CG1 B:VAL29 3.7 8.0 1.0
CG A:LYS26 3.8 7.9 1.0
CD1 A:TYR25 4.0 10.1 1.0
CG2 B:VAL29 4.2 7.2 1.0
CB B:VAL29 4.2 7.9 1.0
CE A:LYS26 4.3 13.9 1.0
O B:HOH232 4.3 12.4 1.0
CD A:LYS26 4.5 11.0 1.0
CG B:LEU35 4.8 9.9 1.0
CZ A:TYR25 4.9 7.9 1.0
CG2 A:VAL29 4.9 9.6 1.0
CB A:LYS26 4.9 7.4 1.0
O A:HOH238 4.9 35.8 1.0

Reference:

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
Page generated: Sat Aug 21 13:45:31 2021

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy