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Fluorine in PDB 3ffw: Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+

Protein crystallography data

The structure of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+, PDB code: 3ffw was solved by Y.Pazy, E.J.Collins, R.B.Bourret, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.67 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.491, 53.543, 161.568, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 20.6

Other elements in 3ffw:

The structure of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ also contains other interesting chemical elements:

Manganese (Mn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ (pdb code 3ffw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+, PDB code: 3ffw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 1 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:40.3
occ:1.00
 F1 A:BEF130 0.0 40.3 1.0
BE A:BEF130 1.5 31.1 1.0
MN A:MN202 2.0 21.1 1.0
F3 A:BEF130 2.4 34.0 1.0
OD1 A:ASP57 2.4 19.6 1.0
F2 A:BEF130 2.5 34.6 1.0
OD2 A:ASP57 2.7 17.3 1.0
CG A:ASP57 2.9 17.6 1.0
O A:HOH347 3.0 25.3 1.0
O A:LYS59 3.0 18.8 1.0
O A:HOH257 3.1 18.6 1.0
CB A:LYS59 3.4 21.0 1.0
N A:LYS59 3.5 19.9 1.0
O A:HOH252 3.5 37.9 1.0
CA A:LYS59 3.7 19.8 1.0
C A:LYS59 3.8 19.9 1.0
O A:HOH164 3.8 31.8 1.0
NZ A:LYS109 4.0 15.7 1.0
OD1 A:ASP13 4.1 20.6 1.0
CB A:ASP57 4.4 17.4 1.0
N A:TRP58 4.5 17.9 1.0
C A:TRP58 4.5 18.6 1.0
CG A:LYS59 4.6 22.4 1.0
CD A:LYS59 4.9 24.2 1.0
OG1 A:THR87 5.0 16.1 1.0

Fluorine binding site 2 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 2 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:34.6
occ:1.00
 F2 A:BEF130 0.0 34.6 1.0
BE A:BEF130 1.5 31.1 1.0
OD1 A:ASP57 2.4 19.6 1.0
F1 A:BEF130 2.5 40.3 1.0
F3 A:BEF130 2.5 34.0 1.0
OG1 A:THR87 2.6 16.1 1.0
N A:LYS59 2.8 19.9 1.0
O A:HOH164 3.0 31.8 1.0
N A:TRP58 3.1 17.9 1.0
CB A:TRP58 3.3 18.8 1.0
CG A:ASP57 3.4 17.6 1.0
CB A:THR87 3.4 16.9 1.0
CA A:TRP58 3.5 18.2 1.0
C A:TRP58 3.6 18.6 1.0
CB A:LYS59 3.8 21.0 1.0
CA A:LYS59 3.8 19.8 1.0
CA A:THR87 3.8 17.6 1.0
N A:ALA88 4.0 18.7 1.0
OD2 A:ASP57 4.0 17.3 1.0
C A:ASP57 4.3 17.7 1.0
CD1 A:TYR89 4.3 22.8 1.0
MN A:MN202 4.3 21.1 1.0
CE1 A:TYR89 4.3 22.6 1.0
C A:THR87 4.4 18.3 1.0
O A:LYS59 4.5 18.8 1.0
CA A:ASP57 4.5 17.1 1.0
CB A:ASP57 4.5 17.4 1.0
CG A:TRP58 4.6 18.9 1.0
C A:LYS59 4.6 19.9 1.0
O A:TRP58 4.8 17.7 1.0
O A:HOH252 4.8 37.9 1.0
NZ A:LYS109 4.8 15.7 1.0
O A:VAL86 4.8 17.6 1.0
CG2 A:THR87 4.9 16.4 1.0
N A:TYR89 4.9 21.1 1.0
CG A:TYR89 4.9 23.2 1.0

Fluorine binding site 3 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 3 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:34.0
occ:1.00
 F3 A:BEF130 0.0 34.0 1.0
BE A:BEF130 1.5 31.1 1.0
F1 A:BEF130 2.4 40.3 1.0
OD1 A:ASP57 2.5 19.6 1.0
F2 A:BEF130 2.5 34.6 1.0
NZ A:LYS109 2.7 15.7 1.0
O A:HOH252 2.9 37.9 1.0
N A:ALA88 3.0 18.7 1.0
CE A:LYS109 3.3 19.1 1.0
CA A:THR87 3.5 17.6 1.0
CD A:LYS109 3.5 19.3 1.0
CG A:ASP57 3.6 17.6 1.0
O A:HOH164 3.6 31.8 1.0
C A:THR87 3.7 18.3 1.0
OG1 A:THR87 3.8 16.1 1.0
O A:HOH257 3.9 18.6 1.0
CB A:ALA88 3.9 21.2 1.0
CA A:ALA88 4.0 20.1 1.0
OD2 A:ASP57 4.0 17.3 1.0
MN A:MN202 4.1 21.1 1.0
CB A:THR87 4.1 16.9 1.0
O A:VAL86 4.4 17.6 1.0
O A:HOH246 4.6 24.6 1.0
N A:THR87 4.6 17.4 1.0
CG A:LYS109 4.6 18.6 1.0
CB A:ASP57 4.8 17.4 1.0
N A:TRP58 4.8 17.9 1.0
OD2 A:ASP12 4.8 19.1 1.0
O A:THR87 4.9 17.5 1.0
C A:VAL86 4.9 17.4 1.0
N A:LYS59 4.9 19.9 1.0

Fluorine binding site 4 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 4 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F131

b:40.3
occ:1.00
 F1 B:BEF131 0.0 40.3 1.0
BE B:BEF131 1.5 31.1 1.0
MN B:MN202 2.0 24.9 1.0
F3 B:BEF131 2.4 34.0 1.0
F2 B:BEF131 2.5 34.6 1.0
OD1 B:ASP57 2.5 18.1 1.0
OD2 B:ASP57 2.6 19.9 1.0
CG B:ASP57 2.9 20.0 1.0
O B:LYS59 3.0 20.2 1.0
O B:HOH346 3.1 24.6 1.0
O B:HOH280 3.1 21.6 1.0
CB B:LYS59 3.5 21.5 1.0
O B:HOH341 3.5 36.3 1.0
N B:LYS59 3.6 20.8 1.0
O B:HOH246 3.6 35.7 1.0
CA B:LYS59 3.8 21.4 1.0
C B:LYS59 3.8 21.2 1.0
NZ B:LYS109 3.9 18.4 1.0
OD1 B:ASP13 4.2 21.8 1.0
CB B:ASP57 4.4 18.9 1.0
N B:TRP58 4.4 19.2 1.0
CG B:LYS59 4.5 23.7 1.0
C B:TRP58 4.6 19.4 1.0
CD B:LYS59 4.8 24.8 1.0
OG1 B:THR87 5.0 17.5 1.0

Fluorine binding site 5 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 5 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F131

b:34.6
occ:1.00
 F2 B:BEF131 0.0 34.6 1.0
BE B:BEF131 1.5 31.1 1.0
OD1 B:ASP57 2.4 18.1 1.0
F1 B:BEF131 2.5 40.3 1.0
F3 B:BEF131 2.5 34.0 1.0
OG1 B:THR87 2.7 17.5 1.0
N B:LYS59 2.9 20.8 1.0
O B:HOH246 3.0 35.7 1.0
N B:TRP58 3.1 19.2 1.0
CG B:ASP57 3.4 20.0 1.0
CB B:TRP58 3.4 20.0 1.0
CB B:THR87 3.5 18.5 1.0
CA B:TRP58 3.5 19.8 1.0
C B:TRP58 3.6 19.4 1.0
CB B:LYS59 3.8 21.5 1.0
CA B:THR87 3.8 19.2 1.0
CA B:LYS59 3.8 21.4 1.0
OD2 B:ASP57 3.9 19.9 1.0
N B:ALA88 3.9 20.9 1.0
C B:ASP57 4.2 18.7 1.0
MN B:MN202 4.3 24.9 1.0
C B:THR87 4.4 19.7 1.0
O B:LYS59 4.4 20.2 1.0
CA B:ASP57 4.5 18.4 1.0
CB B:ASP57 4.5 18.9 1.0
CD1 B:TYR89 4.6 27.2 1.0
C B:LYS59 4.6 21.2 1.0
CG B:TRP58 4.6 19.9 1.0
NZ B:LYS109 4.7 18.4 1.0
N B:TYR89 4.7 24.1 1.0
O B:VAL86 4.8 19.1 1.0
CE1 B:TYR89 4.8 29.1 1.0
O B:HOH341 4.8 36.3 1.0
O B:TRP58 4.8 19.2 1.0
CG B:TYR89 4.9 25.9 1.0
CG2 B:THR87 4.9 19.1 1.0

Fluorine binding site 6 out of 6 in 3ffw

Go back to Fluorine Binding Sites List in 3ffw
Fluorine binding site 6 out of 6 in the Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Chey Triple Mutant F14Q, N59K, E89Y Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F131

b:34.0
occ:1.00
 F3 B:BEF131 0.0 34.0 1.0
BE B:BEF131 1.5 31.1 1.0
F1 B:BEF131 2.4 40.3 1.0
OD1 B:ASP57 2.5 18.1 1.0
F2 B:BEF131 2.5 34.6 1.0
NZ B:LYS109 2.6 18.4 1.0
O B:HOH341 3.0 36.3 1.0
N B:ALA88 3.0 20.9 1.0
CE B:LYS109 3.2 21.4 1.0
CD B:LYS109 3.4 21.3 1.0
CA B:THR87 3.5 19.2 1.0
O B:HOH246 3.6 35.7 1.0
CG B:ASP57 3.6 20.0 1.0
C B:THR87 3.7 19.7 1.0
OG1 B:THR87 3.8 17.5 1.0
O B:HOH280 3.9 21.6 1.0
CB B:ALA88 4.0 22.9 1.0
OD2 B:ASP57 4.0 19.9 1.0
CA B:ALA88 4.1 22.8 1.0
MN B:MN202 4.1 24.9 1.0
CB B:THR87 4.2 18.5 1.0
O B:VAL86 4.3 19.1 1.0
O B:HOH198 4.5 37.4 1.0
CG B:LYS109 4.5 21.6 1.0
N B:THR87 4.6 18.7 1.0
CB B:ASP57 4.8 18.9 1.0
N B:TRP58 4.8 19.2 1.0
OD2 B:ASP12 4.8 19.7 1.0
O B:THR87 4.9 19.7 1.0
C B:VAL86 4.9 18.1 1.0

Reference:

Y.Pazy, A.C.Wollish, S.A.Thomas, P.J.Miller, E.J.Collins, R.B.Bourret, R.E.Silversmith. Matching Biochemical Reaction Kinetics to the Timescales of Life: Structural Determinants That Influence the Autodephosphorylation Rate of Response Regulator Proteins. J.Mol.Biol. V. 392 1205 2009.
ISSN: ISSN 0022-2836
PubMed: 19646451
DOI: 10.1016/J.JMB.2009.07.064
Page generated: Mon Jul 14 16:17:14 2025

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