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Fluorine in PDB 3nns: BEF3 Activated Drrb Receiver Domain

Protein crystallography data

The structure of BEF3 Activated Drrb Receiver Domain, PDB code: 3nns was solved by V.L.Robinson, A.M.Stock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.320, 37.492, 91.478, 90.00, 108.15, 90.00
R / Rfree (%) 18.9 / 23.1

Other elements in 3nns:

The structure of BEF3 Activated Drrb Receiver Domain also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the BEF3 Activated Drrb Receiver Domain (pdb code 3nns). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the BEF3 Activated Drrb Receiver Domain, PDB code: 3nns:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 1 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:31.7
occ:1.00
 F1 A:BEF402 0.0 31.7 1.0
BE A:BEF402 1.5 29.2 1.0
MG A:MG401 2.3 34.7 1.0
F2 A:BEF402 2.4 33.6 1.0
F3 A:BEF402 2.4 33.9 1.0
OD2 A:ASP50 2.8 14.2 1.0
O A:HOH283 2.8 22.9 1.0
O A:MSE52 3.0 21.9 1.0
O A:HOH317 3.0 16.1 1.0
OD1 A:ASP50 3.0 16.2 1.0
CB A:MSE52 3.1 29.2 1.0
CG A:ASP50 3.3 14.1 1.0
N A:MSE52 3.6 20.4 1.0
CA A:MSE52 3.6 23.7 1.0
C A:MSE52 3.7 21.5 1.0
CE A:MSE52 3.8 51.0 1.0
CG A:MSE52 3.8 39.7 1.0
CD1 A:LEU79 4.0 29.1 1.0
OD2 A:ASP10 4.2 16.0 1.0
NZ A:LYS100 4.4 11.1 1.0
SE A:MSE52 4.7 55.2 1.0
N A:VAL51 4.8 13.5 1.0
C A:VAL51 4.8 18.0 1.0
CB A:ASP50 4.8 13.6 1.0
OG1 A:THR78 4.8 17.0 1.0
N A:LEU53 4.9 20.5 1.0
CG A:LEU79 5.0 27.5 1.0

Fluorine binding site 2 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 2 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:33.6
occ:1.00
 F2 A:BEF402 0.0 33.6 1.0
BE A:BEF402 1.5 29.2 1.0
F1 A:BEF402 2.4 31.7 1.0
F3 A:BEF402 2.5 33.9 1.0
OD2 A:ASP50 2.6 14.2 1.0
OG1 A:THR78 2.6 17.0 1.0
N A:MSE52 2.6 20.4 1.0
N A:VAL51 3.2 13.5 1.0
CG A:MSE52 3.2 39.7 1.0
CB A:THR78 3.3 17.1 1.0
CB A:MSE52 3.3 29.2 1.0
CD1 A:LEU79 3.4 29.1 1.0
CA A:MSE52 3.5 23.7 1.0
CG A:ASP50 3.6 14.1 1.0
C A:VAL51 3.6 18.0 1.0
CB A:VAL51 3.6 14.2 1.0
CA A:VAL51 3.6 15.6 1.0
CA A:THR78 3.8 17.4 1.0
OD1 A:ASP50 4.0 16.2 1.0
N A:LEU79 4.1 19.7 1.0
O A:MSE52 4.3 21.9 1.0
C A:ASP50 4.3 14.9 1.0
C A:MSE52 4.3 21.5 1.0
MG A:MG401 4.4 34.7 1.0
C A:THR78 4.5 18.8 1.0
CE A:MSE52 4.5 51.0 1.0
O A:LEU77 4.6 15.4 1.0
CG2 A:VAL51 4.6 12.7 1.0
CG1 A:VAL51 4.6 13.7 1.0
SE A:MSE52 4.6 55.2 1.0
CA A:ASP50 4.7 13.7 1.0
CG2 A:THR78 4.7 18.0 1.0
CB A:ASP50 4.7 13.6 1.0
O A:VAL51 4.7 15.9 1.0
CG A:LEU80 4.8 25.6 1.0
CG A:LEU79 4.8 27.5 1.0
N A:THR78 5.0 17.9 1.0

Fluorine binding site 3 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 3 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:33.9
occ:1.00
 F3 A:BEF402 0.0 33.9 1.0
BE A:BEF402 1.5 29.2 1.0
F1 A:BEF402 2.4 31.7 1.0
F2 A:BEF402 2.5 33.6 1.0
OD2 A:ASP50 2.8 14.2 1.0
NZ A:LYS100 3.0 11.1 1.0
N A:LEU79 3.1 19.7 1.0
CD1 A:LEU79 3.3 29.1 1.0
CE A:LYS100 3.4 13.4 1.0
CA A:THR78 3.5 17.4 1.0
CD A:LYS100 3.6 16.9 1.0
OG1 A:THR78 3.7 17.0 1.0
C A:THR78 3.8 18.8 1.0
O A:HOH317 3.8 16.1 1.0
CG A:ASP50 3.8 14.1 1.0
CB A:LEU79 4.0 24.0 1.0
CB A:THR78 4.0 17.1 1.0
CG A:LEU79 4.0 27.5 1.0
CA A:LEU79 4.1 22.7 1.0
MG A:MG401 4.2 34.7 1.0
OD1 A:ASP50 4.2 16.2 1.0
O A:LEU77 4.3 15.4 1.0
O A:HOH230 4.6 19.6 1.0
N A:THR78 4.6 17.9 1.0
CG A:LYS100 4.7 18.4 1.0
OD1 A:ASP9 4.8 13.1 1.0
C A:LEU77 4.9 15.8 1.0
CE A:MSE52 4.9 51.0 1.0
N A:MSE52 4.9 20.4 1.0
O A:HOH283 4.9 22.9 1.0
O A:THR78 5.0 17.2 1.0
N A:VAL51 5.0 13.5 1.0
CB A:MSE52 5.0 29.2 1.0

Fluorine binding site 4 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 4 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:28.5
occ:1.00
 F1 B:BEF502 0.0 28.5 1.0
BE B:BEF502 1.5 24.8 1.0
MG B:MG501 2.0 26.1 1.0
F2 B:BEF502 2.4 27.4 1.0
F3 B:BEF502 2.4 29.1 1.0
OD2 B:ASP50 2.9 14.8 1.0
O B:HOH285 3.1 18.7 1.0
O B:HOH284 3.2 19.3 1.0
OD1 B:ASP50 3.2 20.4 1.0
CB B:MSE52 3.3 22.2 1.0
O B:MSE52 3.4 18.5 1.0
CG B:ASP50 3.4 18.7 1.0
N B:MSE52 3.9 16.5 1.0
CA B:MSE52 4.0 19.0 1.0
CG B:MSE52 4.1 26.7 1.0
C B:MSE52 4.1 20.1 1.0
NZ B:LYS100 4.4 9.8 1.0
SE B:MSE52 4.5 34.0 1.0
OD2 B:ASP10 4.5 25.4 1.0
OG1 B:THR78 4.6 15.1 1.0
N B:LEU79 4.8 18.0 1.0
N B:VAL51 4.9 14.2 1.0
CB B:ASP50 4.9 14.5 1.0

Fluorine binding site 5 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 5 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:27.4
occ:1.00
 F2 B:BEF502 0.0 27.4 1.0
BE B:BEF502 1.5 24.8 1.0
F1 B:BEF502 2.4 28.5 1.0
F3 B:BEF502 2.5 29.1 1.0
OG1 B:THR78 2.5 15.1 1.0
OD2 B:ASP50 2.7 14.8 1.0
N B:MSE52 2.8 16.5 1.0
N B:VAL51 3.3 14.2 1.0
CB B:THR78 3.3 14.3 1.0
CB B:MSE52 3.4 22.2 1.0
CG B:MSE52 3.5 26.7 1.0
CB B:VAL51 3.6 15.2 1.0
CA B:MSE52 3.6 19.0 1.0
CG B:ASP50 3.6 18.7 1.0
C B:VAL51 3.7 16.5 1.0
CA B:VAL51 3.7 14.7 1.0
MG B:MG501 3.9 26.1 1.0
CA B:THR78 3.9 14.2 1.0
N B:LEU79 4.0 18.0 1.0
OD1 B:ASP50 4.1 20.4 1.0
SE B:MSE52 4.4 34.0 1.0
C B:ASP50 4.4 13.9 1.0
O B:MSE52 4.4 18.5 1.0
C B:MSE52 4.4 20.1 1.0
C B:THR78 4.5 16.6 1.0
CG1 B:VAL51 4.5 15.9 1.0
CG B:LEU80 4.6 19.6 1.0
CG2 B:THR78 4.7 14.1 1.0
CG2 B:VAL51 4.7 13.0 1.0
CD1 B:LEU80 4.7 19.6 1.0
CA B:ASP50 4.7 13.6 1.0
O B:LEU77 4.7 10.7 1.0
CB B:ASP50 4.8 14.5 1.0
O B:VAL51 4.8 18.4 1.0
N B:LEU80 4.9 21.2 1.0

Fluorine binding site 6 out of 6 in 3nns

Go back to Fluorine Binding Sites List in 3nns
Fluorine binding site 6 out of 6 in the BEF3 Activated Drrb Receiver Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BEF3 Activated Drrb Receiver Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:29.1
occ:1.00
 F3 B:BEF502 0.0 29.1 1.0
BE B:BEF502 1.5 24.8 1.0
OD2 B:ASP50 2.4 14.8 1.0
F1 B:BEF502 2.4 28.5 1.0
F2 B:BEF502 2.5 27.4 1.0
N B:LEU79 2.9 18.0 1.0
NZ B:LYS100 3.0 9.8 1.0
CA B:THR78 3.1 14.2 1.0
OG1 B:THR78 3.3 15.1 1.0
CE B:LYS100 3.3 13.8 1.0
C B:THR78 3.4 16.6 1.0
CG B:ASP50 3.6 18.7 1.0
CB B:THR78 3.6 14.3 1.0
CD B:LYS100 3.8 12.0 1.0
O B:LEU77 3.9 10.7 1.0
MG B:MG501 3.9 26.1 1.0
O B:HOH285 4.0 18.7 1.0
CA B:LEU79 4.1 20.8 1.0
CB B:LEU79 4.1 22.8 1.0
OD1 B:ASP50 4.1 20.4 1.0
CG B:LEU79 4.2 26.0 1.0
N B:THR78 4.2 14.2 1.0
C B:LEU77 4.5 11.5 1.0
O B:THR78 4.6 14.2 1.0
OD1 B:ASP9 4.7 15.3 1.0
CG B:LYS100 4.7 12.4 1.0
N B:VAL51 4.7 14.2 1.0
O B:HOH205 4.7 15.1 1.0
CB B:ASP50 4.8 14.5 1.0
CD1 B:LEU79 4.8 28.6 1.0
N B:MSE52 5.0 16.5 1.0
CA B:ASP50 5.0 13.6 1.0

Reference:

C.M.Barbieri, T.R.Mack, V.L.Robinson, M.T.Miller, A.M.Stock. Regulation of Response Regulator Autophosphorylation Through Interdomain Contacts. J.Biol.Chem. V. 285 32325 2010.
ISSN: ISSN 0021-9258
PubMed: 20702407
DOI: 10.1074/JBC.M110.157164
Page generated: Wed Jul 31 21:01:48 2024

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