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

Protein crystallography data

The structure of Crystal Structure of Chey Double Mutant F14E, E89R Complexed with BEF3- and MN2+, PDB code: 3fft 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) 80.85 / 2.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.548, 53.585, 161.685, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 20.3

Other elements in 3fft:

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

Fluorine binding site 1 out of 6 in 3fft

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

b:22.8
occ:1.00
 F1 A:BEF130 0.0 22.8 1.0
BE A:BEF130 1.7 19.3 1.0
MN A:MN202 2.0 26.6 1.0
O A:HOH310 2.7 20.4 1.0
F3 A:BEF130 2.9 18.9 1.0
F2 A:BEF130 3.0 23.0 1.0
OD1 A:ASP57 3.0 19.5 1.0
O A:ASN59 3.0 18.8 1.0
O A:HOH223 3.1 36.5 1.0
OD2 A:ASP57 3.2 17.6 1.0
CB A:ASN59 3.2 19.3 1.0
O A:HOH154 3.2 17.4 1.0
O A:HOH211 3.3 46.1 1.0
CG A:ASP57 3.4 16.0 1.0
N A:ASN59 3.5 17.6 1.0
O A:HOH283 3.6 38.7 1.0
CA A:ASN59 3.6 18.1 1.0
C A:ASN59 3.7 18.4 1.0
CG A:ASN59 4.1 22.6 1.0
ND2 A:ASN59 4.1 30.4 1.0
OD1 A:ASP13 4.1 20.8 1.0
NZ A:LYS109 4.4 14.2 1.0
O A:HOH240 4.6 40.4 1.0
C A:TRP58 4.6 16.8 1.0
OE1 A:GLU14 4.8 26.7 1.0
N A:TRP58 4.8 16.7 1.0
CB A:ASP57 4.9 16.0 1.0

Fluorine binding site 2 out of 6 in 3fft

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

b:23.0
occ:1.00
 F2 A:BEF130 0.0 23.0 1.0
BE A:BEF130 1.7 19.3 1.0
OG1 A:THR87 2.4 13.5 1.0
OD1 A:ASP57 2.7 19.5 1.0
F3 A:BEF130 2.8 18.9 1.0
N A:ASN59 2.8 17.6 1.0
F1 A:BEF130 3.0 22.8 1.0
O A:HOH211 3.0 46.1 1.0
N A:TRP58 3.1 16.7 1.0
CB A:TRP58 3.2 17.1 1.0
CB A:THR87 3.3 16.7 1.0
CA A:TRP58 3.4 16.7 1.0
C A:TRP58 3.6 16.8 1.0
CG A:ASP57 3.7 16.0 1.0
CA A:THR87 3.8 16.5 1.0
CB A:ASN59 3.9 19.3 1.0
CG A:ASN59 3.9 22.6 1.0
N A:ALA88 3.9 17.7 1.0
CA A:ASN59 3.9 18.1 1.0
ND2 A:ASN59 3.9 30.4 1.0
CG A:ARG89 3.9 25.6 1.0
OD2 A:ASP57 4.3 17.6 1.0
C A:THR87 4.3 17.3 1.0
C A:ASP57 4.3 15.5 1.0
CG A:TRP58 4.3 16.8 1.0
OD1 A:ASN59 4.4 25.2 1.0
CD A:ARG89 4.5 31.5 1.0
N A:ARG89 4.5 21.0 1.0
MN A:MN202 4.6 26.6 1.0
CA A:ASP57 4.7 15.0 1.0
CG2 A:THR87 4.7 15.7 1.0
O A:ASN59 4.7 18.8 1.0
O A:TRP58 4.8 17.2 1.0
CB A:ASP57 4.8 16.0 1.0
C A:ASN59 4.8 18.4 1.0
O A:HOH223 4.9 36.5 1.0
CA A:ALA88 4.9 19.1 1.0
O A:VAL86 5.0 15.7 1.0
O A:HOH283 5.0 38.7 1.0

Fluorine binding site 3 out of 6 in 3fft

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

b:18.9
occ:1.00
 F3 A:BEF130 0.0 18.9 1.0
BE A:BEF130 1.7 19.3 1.0
OD1 A:ASP57 2.6 19.5 1.0
NZ A:LYS109 2.7 14.2 1.0
F2 A:BEF130 2.8 23.0 1.0
F1 A:BEF130 2.9 22.8 1.0
O A:HOH283 2.9 38.7 1.0
N A:ALA88 2.9 17.7 1.0
CE A:LYS109 3.1 15.4 1.0
CD A:LYS109 3.3 16.9 1.0
O A:HOH211 3.4 46.1 1.0
CA A:THR87 3.4 16.5 1.0
C A:THR87 3.6 17.3 1.0
CG A:ASP57 3.8 16.0 1.0
CB A:ALA88 3.9 19.1 1.0
OG1 A:THR87 3.9 13.5 1.0
CA A:ALA88 4.0 19.1 1.0
O A:HOH154 4.0 17.4 1.0
CB A:THR87 4.2 16.7 1.0
MN A:MN202 4.3 26.6 1.0
OD2 A:ASP57 4.3 17.6 1.0
O A:VAL86 4.4 15.7 1.0
CG A:LYS109 4.4 16.6 1.0
N A:THR87 4.5 15.9 1.0
O A:HOH223 4.5 36.5 1.0
O A:HOH168 4.5 26.6 1.0
O A:THR87 4.8 17.3 1.0
O A:HOH342 4.8 48.2 1.0
C A:VAL86 4.9 15.7 1.0
OD2 A:ASP12 4.9 17.2 1.0
CB A:ASP57 4.9 16.0 1.0
N A:TRP58 5.0 16.7 1.0

Fluorine binding site 4 out of 6 in 3fft

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

b:25.4
occ:1.00
 F1 B:BEF130 0.0 25.4 1.0
BE B:BEF130 1.7 20.6 1.0
MN B:MN202 2.0 29.0 1.0
O B:HOH192 2.7 27.3 1.0
F3 B:BEF130 2.8 23.9 1.0
F2 B:BEF130 2.9 23.4 1.0
OD1 B:ASP57 2.9 16.6 1.0
O B:HOH334 3.0 46.3 1.0
O B:ASN59 3.0 19.8 1.0
O B:HOH190 3.0 16.4 1.0
O B:HOH333 3.0 36.5 1.0
OD2 B:ASP57 3.1 18.0 1.0
CB B:ASN59 3.3 20.1 1.0
CG B:ASP57 3.4 17.1 1.0
N B:ASN59 3.7 18.9 1.0
CA B:ASN59 3.7 19.6 1.0
C B:ASN59 3.8 19.6 1.0
O B:HOH341 3.9 41.9 1.0
NZ B:LYS109 4.1 18.2 1.0
CG B:ASN59 4.2 22.3 1.0
OD1 B:ASP13 4.2 22.7 1.0
ND2 B:ASN59 4.3 24.1 1.0
O B:HOH237 4.6 47.1 1.0
C B:TRP58 4.8 18.6 1.0
OE1 B:GLU14 4.8 26.2 1.0
CB B:ASP57 4.8 17.3 1.0
N B:TRP58 4.8 19.1 1.0
O B:HOH136 4.9 38.0 1.0

Fluorine binding site 5 out of 6 in 3fft

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

b:23.4
occ:1.00
 F2 B:BEF130 0.0 23.4 1.0
BE B:BEF130 1.7 20.6 1.0
OG1 B:THR87 2.5 17.9 1.0
OD1 B:ASP57 2.6 16.6 1.0
N B:ASN59 2.8 18.9 1.0
F3 B:BEF130 2.9 23.9 1.0
F1 B:BEF130 2.9 25.4 1.0
N B:TRP58 3.0 19.1 1.0
CB B:TRP58 3.2 19.5 1.0
CA B:TRP58 3.4 18.7 1.0
CB B:THR87 3.4 18.6 1.0
C B:TRP58 3.5 18.6 1.0
CG B:ASP57 3.5 17.1 1.0
O B:HOH334 3.7 46.3 1.0
CA B:ASN59 3.8 19.6 1.0
CB B:ASN59 3.8 20.1 1.0
CG B:ASN59 3.9 22.3 1.0
CA B:THR87 3.9 18.6 1.0
N B:ALA88 3.9 18.6 1.0
ND2 B:ASN59 4.1 24.1 1.0
OD2 B:ASP57 4.1 18.0 1.0
C B:ASP57 4.2 18.0 1.0
OD1 B:ASN59 4.3 24.1 1.0
CG B:TRP58 4.4 19.1 1.0
C B:THR87 4.4 18.8 1.0
MN B:MN202 4.5 29.0 1.0
O B:ASN59 4.5 19.8 1.0
CA B:ASP57 4.5 17.5 1.0
CG B:ARG89 4.6 24.6 1.0
CB B:ASP57 4.6 17.3 1.0
C B:ASN59 4.6 19.6 1.0
O B:HOH333 4.7 36.5 1.0
N B:ARG89 4.7 20.9 1.0
O B:TRP58 4.7 17.7 1.0
CG2 B:THR87 4.8 18.6 1.0
O B:VAL86 4.9 18.0 1.0
NZ B:LYS109 4.9 18.2 1.0
CA B:ALA88 5.0 20.1 1.0

Fluorine binding site 6 out of 6 in 3fft

Go back to Fluorine Binding Sites List in 3fft
Fluorine binding site 6 out of 6 in the Crystal Structure of Chey Double Mutant F14E, 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 Double Mutant F14E, 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
 F3 B:BEF130 0.0 23.9 1.0
BE B:BEF130 1.7 20.6 1.0
NZ B:LYS109 2.6 18.2 1.0
O B:HOH333 2.7 36.5 1.0
OD1 B:ASP57 2.8 16.6 1.0
F1 B:BEF130 2.8 25.4 1.0
N B:ALA88 2.8 18.6 1.0
F2 B:BEF130 2.9 23.4 1.0
CE B:LYS109 3.2 20.8 1.0
CD B:LYS109 3.3 20.0 1.0
CB B:ALA88 3.5 19.4 1.0
CA B:THR87 3.6 18.6 1.0
O B:HOH334 3.6 46.3 1.0
C B:THR87 3.6 18.8 1.0
CA B:ALA88 3.7 20.1 1.0
O B:HOH190 3.9 16.4 1.0
OG1 B:THR87 3.9 17.9 1.0
CG B:ASP57 4.0 17.1 1.0
O B:HOH180 4.3 20.6 1.0
CB B:THR87 4.3 18.6 1.0
MN B:MN202 4.3 29.0 1.0
CG B:LYS109 4.4 20.2 1.0
OD2 B:ASP57 4.5 18.0 1.0
O B:VAL86 4.6 18.0 1.0
N B:THR87 4.7 17.4 1.0
O B:THR87 4.8 19.1 1.0
C B:ALA88 4.9 20.4 1.0
CB B:LYS109 5.0 20.4 1.0
N B:ARG89 5.0 20.9 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 18:30:09 2024

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