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Fluorine in PDB 3fgz: Crystal Structure of Chey Triple Mutant F14E, N59M, E89R Complexed with BEF3- and MN2+

Protein crystallography data

The structure of Crystal Structure of Chey Triple Mutant F14E, N59M, E89R Complexed with BEF3- and MN2+, PDB code: 3fgz was solved by A.C.Wollish, P.J.Miller, 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) 80.85 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.534, 53.485, 161.853, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 22

Other elements in 3fgz:

The structure of Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ (pdb code 3fgz). 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 F14E, N59M, E89R Complexed with BEF3- and MN2+, PDB code: 3fgz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 1 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:24.8
occ:1.00
F1 A:BEF130 0.0 24.8 1.0
BE A:BEF130 1.7 23.1 1.0
MN A:MN202 2.0 23.2 1.0
O A:HOH151 2.7 22.5 1.0
F2 A:BEF130 2.9 22.4 1.0
OD1 A:ASP57 2.9 19.8 1.0
F3 A:BEF130 2.9 22.5 1.0
O A:MET59 3.0 20.7 1.0
OD2 A:ASP57 3.1 20.2 1.0
O A:HOH192 3.1 19.5 1.0
O A:HOH156 3.2 29.6 1.0
CB A:MET59 3.3 22.8 1.0
CG A:ASP57 3.4 18.4 1.0
N A:MET59 3.5 20.7 1.0
CE A:MET59 3.5 26.1 1.0
CA A:MET59 3.6 22.5 1.0
C A:MET59 3.7 21.6 1.0
OD1 A:ASP13 4.1 21.9 1.0
CG A:MET59 4.2 24.2 1.0
NZ A:LYS109 4.2 19.5 1.0
SD A:MET59 4.5 29.2 1.0
C A:TRP58 4.7 20.1 1.0
OE1 A:GLU14 4.8 29.3 1.0
N A:TRP58 4.8 18.9 1.0
CB A:ASP57 4.9 18.4 1.0

Fluorine binding site 2 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 2 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:22.4
occ:1.00
F2 A:BEF130 0.0 22.4 1.0
BE A:BEF130 1.7 23.1 1.0
OG1 A:THR87 2.5 17.4 1.0
OD1 A:ASP57 2.7 19.8 1.0
N A:MET59 2.8 20.7 1.0
F3 A:BEF130 2.8 22.5 1.0
F1 A:BEF130 2.9 24.8 1.0
N A:TRP58 3.1 18.9 1.0
CB A:TRP58 3.1 20.1 1.0
CB A:THR87 3.3 18.7 1.0
CA A:TRP58 3.4 19.8 1.0
CE A:MET59 3.4 26.1 1.0
C A:TRP58 3.5 20.1 1.0
CG A:ASP57 3.7 18.4 1.0
CG A:MET59 3.8 24.2 1.0
CB A:MET59 3.8 22.8 1.0
CA A:MET59 3.8 22.5 1.0
CA A:THR87 3.9 19.3 1.0
N A:ALA88 3.9 21.1 1.0
OD2 A:ASP57 4.3 20.2 1.0
CG A:ARG89 4.3 26.3 1.0
C A:ASP57 4.3 18.7 1.0
CG A:TRP58 4.3 20.7 1.0
C A:THR87 4.4 20.0 1.0
SD A:MET59 4.4 29.2 1.0
N A:ARG89 4.4 23.4 1.0
MN A:MN202 4.5 23.2 1.0
CG2 A:THR87 4.7 18.4 1.0
CA A:ASP57 4.7 17.8 1.0
O A:MET59 4.7 20.7 1.0
C A:MET59 4.7 21.6 1.0
O A:TRP58 4.7 18.9 1.0
O A:HOH156 4.8 29.6 1.0
CB A:ASP57 4.8 18.4 1.0
CA A:ALA88 4.9 21.7 1.0
CB A:ARG89 5.0 25.0 1.0
NZ A:LYS109 5.0 19.5 1.0

Fluorine binding site 3 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 3 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:22.5
occ:1.00
F3 A:BEF130 0.0 22.5 1.0
BE A:BEF130 1.7 23.1 1.0
NZ A:LYS109 2.6 19.5 1.0
O A:HOH156 2.7 29.6 1.0
OD1 A:ASP57 2.7 19.8 1.0
N A:ALA88 2.8 21.1 1.0
F2 A:BEF130 2.8 22.4 1.0
F1 A:BEF130 2.9 24.8 1.0
CD A:LYS109 3.1 22.3 1.0
CE A:LYS109 3.2 20.8 1.0
CA A:THR87 3.4 19.3 1.0
C A:THR87 3.6 20.0 1.0
CB A:ALA88 3.6 22.1 1.0
CA A:ALA88 3.8 21.7 1.0
OG1 A:THR87 3.8 17.4 1.0
CG A:ASP57 3.9 18.4 1.0
O A:HOH192 4.0 19.5 1.0
CB A:THR87 4.1 18.7 1.0
CE A:MET59 4.2 26.1 1.0
CG A:LYS109 4.3 21.7 1.0
MN A:MN202 4.3 23.2 1.0
OD2 A:ASP57 4.4 20.2 1.0
O A:VAL86 4.4 19.0 1.0
O A:HOH163 4.5 26.4 1.0
N A:THR87 4.6 18.8 1.0
O A:THR87 4.8 19.3 1.0
C A:ALA88 4.8 22.9 1.0
N A:ARG89 4.9 23.4 1.0
CB A:LYS109 4.9 22.1 1.0
OD2 A:ASP12 4.9 17.6 1.0
C A:VAL86 5.0 18.7 1.0
N A:TRP58 5.0 18.9 1.0

Fluorine binding site 4 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 4 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:23.9
occ:1.00
F1 B:BEF130 0.0 23.9 1.0
BE B:BEF130 1.7 26.2 1.0
OD1 B:ASP57 2.7 17.9 1.0
NZ B:LYS109 2.7 21.6 1.0
F3 B:BEF130 2.8 25.7 1.0
N B:ALA88 2.8 22.2 1.0
F2 B:BEF130 2.9 26.8 1.0
CE B:LYS109 3.2 24.1 1.0
CD B:LYS109 3.2 24.2 1.0
CA B:THR87 3.5 21.2 1.0
C B:THR87 3.6 21.4 1.0
CB B:ALA88 3.7 23.5 1.0
OG1 B:THR87 3.8 21.8 1.0
CA B:ALA88 3.8 23.2 1.0
CG B:ASP57 3.8 20.5 1.0
O B:HOH147 4.0 20.9 1.0
CB B:THR87 4.1 21.2 1.0
O B:HOH183 4.2 27.8 1.0
CE B:MET59 4.2 29.0 1.0
MN B:MN202 4.4 25.4 1.0
OD2 B:ASP57 4.4 18.9 1.0
O B:VAL86 4.4 20.3 1.0
CG B:LYS109 4.4 24.3 1.0
N B:THR87 4.6 20.4 1.0
O B:THR87 4.8 21.2 1.0
C B:ALA88 4.9 23.5 1.0
N B:ARG89 4.9 22.7 1.0
C B:VAL86 4.9 20.6 1.0
OD2 B:ASP12 4.9 21.5 1.0
N B:TRP58 5.0 21.3 1.0
CB B:LYS109 5.0 25.2 1.0

Fluorine binding site 5 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 5 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:26.8
occ:1.00
F2 B:BEF130 0.0 26.8 1.0
BE B:BEF130 1.7 26.2 1.0
MN B:MN202 2.0 25.4 1.0
O B:HOH178 2.8 26.7 1.0
OD1 B:ASP57 2.9 17.9 1.0
F3 B:BEF130 2.9 25.7 1.0
O B:MET59 2.9 22.3 1.0
F1 B:BEF130 2.9 23.9 1.0
OD2 B:ASP57 3.0 18.9 1.0
O B:HOH147 3.1 20.9 1.0
CB B:MET59 3.3 22.8 1.0
CG B:ASP57 3.3 20.5 1.0
N B:MET59 3.6 21.8 1.0
CA B:MET59 3.6 23.6 1.0
CE B:MET59 3.7 29.0 1.0
C B:MET59 3.7 23.1 1.0
OD1 B:ASP13 4.1 25.1 1.0
CG B:MET59 4.2 25.3 1.0
NZ B:LYS109 4.3 21.6 1.0
SD B:MET59 4.6 28.1 1.0
C B:TRP58 4.7 21.3 1.0
CB B:ASP57 4.8 19.8 1.0
N B:TRP58 4.8 21.3 1.0
OE1 B:GLU14 4.8 29.3 1.0
N B:MET60 5.0 22.0 1.0

Fluorine binding site 6 out of 6 in 3fgz

Go back to Fluorine Binding Sites List in 3fgz
Fluorine binding site 6 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89R 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 F14E, N59M, E89R Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:25.7
occ:1.00
F3 B:BEF130 0.0 25.7 1.0
BE B:BEF130 1.7 26.2 1.0
OG1 B:THR87 2.5 21.8 1.0
OD1 B:ASP57 2.7 17.9 1.0
N B:MET59 2.7 21.8 1.0
F1 B:BEF130 2.8 23.9 1.0
F2 B:BEF130 2.9 26.8 1.0
N B:TRP58 3.0 21.3 1.0
CB B:TRP58 3.1 20.7 1.0
CA B:TRP58 3.3 21.2 1.0
CB B:THR87 3.4 21.2 1.0
C B:TRP58 3.5 21.3 1.0
CE B:MET59 3.5 29.0 1.0
CG B:ASP57 3.6 20.5 1.0
CG B:MET59 3.7 25.3 1.0
CB B:MET59 3.7 22.8 1.0
CA B:MET59 3.8 23.6 1.0
CA B:THR87 3.9 21.2 1.0
N B:ALA88 3.9 22.2 1.0
OD2 B:ASP57 4.2 18.9 1.0
C B:ASP57 4.2 21.2 1.0
CG B:TRP58 4.3 20.9 1.0
CG B:ARG89 4.4 26.1 1.0
C B:THR87 4.4 21.4 1.0
SD B:MET59 4.5 28.1 1.0
MN B:MN202 4.5 25.4 1.0
N B:ARG89 4.5 22.7 1.0
CA B:ASP57 4.6 20.9 1.0
O B:MET59 4.6 22.3 1.0
C B:MET59 4.7 23.1 1.0
CB B:ASP57 4.7 19.8 1.0
O B:TRP58 4.7 20.2 1.0
CG2 B:THR87 4.7 21.2 1.0
O B:VAL86 4.9 20.3 1.0
CA B:ALA88 4.9 23.2 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: Wed Jul 31 18:31:44 2024

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