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Fluorine in PDB 3f7n: Crystal Structure of Chey Triple Mutant F14E, N59M, E89L Complexed with BEF3- and MN2+

Protein crystallography data

The structure of Crystal Structure of Chey Triple Mutant F14E, N59M, E89L Complexed with BEF3- and MN2+, PDB code: 3f7n 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) 50.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.411, 53.543, 161.756, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.9

Other elements in 3f7n:

The structure of Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ (pdb code 3f7n). 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, E89L Complexed with BEF3- and MN2+, PDB code: 3f7n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 1 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:17.3
occ:1.00
F1 A:BEF130 0.0 17.3 1.0
BE A:BEF130 1.5 16.2 1.0
F2 A:BEF130 2.5 19.7 1.0
OD1 A:ASP57 2.5 19.0 1.0
NZ A:LYS109 2.6 16.3 1.0
F3 A:BEF130 2.6 17.2 1.0
O A:HOH248 2.8 22.3 1.0
N A:ALA88 3.0 18.1 1.0
CE A:LYS109 3.2 18.2 1.0
CD A:LYS109 3.3 19.4 1.0
CA A:THR87 3.5 17.6 1.0
CG A:ASP57 3.6 17.2 1.0
C A:THR87 3.8 17.9 1.0
OG1 A:THR87 3.8 15.3 1.0
O A:HOH161 3.8 16.5 1.0
CB A:ALA88 3.9 19.7 1.0
CA A:ALA88 4.1 19.1 1.0
CB A:THR87 4.1 16.9 1.0
MN A:MN202 4.2 26.2 1.0
OD2 A:ASP57 4.2 17.1 1.0
O A:VAL86 4.3 18.3 1.0
CE A:MET59 4.3 24.1 1.0
O A:HOH159 4.4 28.6 1.0
CG A:LYS109 4.5 18.0 1.0
N A:THR87 4.6 17.6 1.0
OD2 A:ASP12 4.8 17.8 1.0
O A:HOH332 4.8 55.0 1.0
CB A:ASP57 4.8 17.3 1.0
C A:VAL86 4.9 17.7 1.0
N A:TRP58 4.9 17.8 1.0
O A:THR87 4.9 17.6 1.0

Fluorine binding site 2 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 2 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:19.7
occ:1.00
F2 A:BEF130 0.0 19.7 1.0
BE A:BEF130 1.5 16.2 1.0
MN A:MN202 2.0 26.2 1.0
OD1 A:ASP57 2.4 19.0 1.0
F1 A:BEF130 2.5 17.3 1.0
F3 A:BEF130 2.6 17.2 1.0
OD2 A:ASP57 2.8 17.1 1.0
CG A:ASP57 2.9 17.2 1.0
O A:HOH161 3.0 16.5 1.0
O A:HOH358 3.0 18.5 1.0
O A:MET59 3.1 18.5 1.0
O A:HOH248 3.3 22.3 1.0
N A:MET59 3.5 18.9 1.0
CB A:MET59 3.5 19.8 1.0
O A:HOH332 3.7 55.0 1.0
CA A:MET59 3.7 19.5 1.0
C A:MET59 3.8 19.4 1.0
CE A:MET59 3.9 24.1 1.0
NZ A:LYS109 3.9 16.3 1.0
OD1 A:ASP13 4.1 18.3 1.0
CG A:MET59 4.3 21.6 1.0
CB A:ASP57 4.4 17.3 1.0
C A:TRP58 4.5 18.2 1.0
N A:TRP58 4.5 17.8 1.0
SD A:MET59 4.9 24.5 1.0
OE2 A:GLU14 4.9 25.0 1.0
OG1 A:THR87 4.9 15.3 1.0
OD2 A:ASP12 5.0 17.8 1.0

Fluorine binding site 3 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 3 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F130

b:17.2
occ:1.00
F3 A:BEF130 0.0 17.2 1.0
BE A:BEF130 1.6 16.2 1.0
OG1 A:THR87 2.5 15.3 1.0
OD1 A:ASP57 2.5 19.0 1.0
F2 A:BEF130 2.6 19.7 1.0
F1 A:BEF130 2.6 17.3 1.0
N A:MET59 2.8 18.9 1.0
N A:TRP58 3.0 17.8 1.0
CB A:THR87 3.2 16.9 1.0
CB A:TRP58 3.3 18.9 1.0
CA A:TRP58 3.4 18.3 1.0
CG A:ASP57 3.5 17.2 1.0
C A:TRP58 3.5 18.2 1.0
CE A:MET59 3.8 24.1 1.0
CA A:THR87 3.8 17.6 1.0
CA A:MET59 3.8 19.5 1.0
CB A:MET59 3.9 19.8 1.0
CG A:MET59 3.9 21.6 1.0
N A:ALA88 4.0 18.1 1.0
OD2 A:ASP57 4.1 17.1 1.0
C A:ASP57 4.2 17.5 1.0
MN A:MN202 4.4 26.2 1.0
C A:THR87 4.4 17.9 1.0
CA A:ASP57 4.5 16.5 1.0
CG A:TRP58 4.5 18.6 1.0
CB A:ASP57 4.5 17.3 1.0
CG A:LEU89 4.6 20.7 1.0
O A:MET59 4.6 18.5 1.0
CG2 A:THR87 4.6 17.1 1.0
O A:HOH248 4.7 22.3 1.0
C A:MET59 4.7 19.4 1.0
SD A:MET59 4.7 24.5 1.0
O A:VAL86 4.7 18.3 1.0
O A:TRP58 4.8 17.5 1.0
NZ A:LYS109 4.8 16.3 1.0
N A:LEU89 4.8 19.6 1.0
CD1 A:LEU89 4.9 19.7 1.0
N A:THR87 5.0 17.6 1.0

Fluorine binding site 4 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 4 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:40.3
occ:1.00
F1 B:BEF130 0.0 40.3 1.0
BE B:BEF130 1.5 31.1 1.0
OD1 B:ASP57 2.4 18.6 1.0
F3 B:BEF130 2.4 34.0 1.0
F2 B:BEF130 2.5 34.6 1.0
NZ B:LYS109 2.8 18.8 1.0
O B:HOH234 2.9 21.6 1.0
N B:ALA88 3.1 20.3 1.0
CE B:LYS109 3.4 22.0 1.0
CG B:ASP57 3.5 18.8 1.0
CA B:THR87 3.5 19.5 1.0
CD B:LYS109 3.5 22.1 1.0
OG1 B:THR87 3.7 17.6 1.0
C B:THR87 3.8 19.4 1.0
O B:HOH140 3.9 17.1 1.0
OD2 B:ASP57 4.0 18.4 1.0
CB B:ALA88 4.0 20.7 1.0
CB B:THR87 4.1 19.5 1.0
CA B:ALA88 4.1 21.4 1.0
MN B:MN202 4.1 29.0 1.0
O B:HOH222 4.2 22.9 1.0
O B:VAL86 4.3 19.0 1.0
CE B:MET59 4.3 26.3 1.0
N B:THR87 4.6 18.4 1.0
CG B:LYS109 4.6 21.9 1.0
CB B:ASP57 4.7 17.6 1.0
N B:TRP58 4.7 19.1 1.0
OD2 B:ASP12 4.8 17.8 1.0
C B:VAL86 4.9 18.4 1.0
N B:MET59 4.9 20.6 1.0
O B:THR87 5.0 19.5 1.0
O B:HOH333 5.0 43.0 1.0

Fluorine binding site 5 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 5 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:34.6
occ:1.00
F2 B:BEF130 0.0 34.6 1.0
BE B:BEF130 1.5 31.1 1.0
MN B:MN202 2.0 29.0 1.0
F1 B:BEF130 2.5 40.3 1.0
F3 B:BEF130 2.5 34.0 1.0
OD1 B:ASP57 2.6 18.6 1.0
OD2 B:ASP57 2.7 18.4 1.0
O B:HOH360 3.0 20.7 1.0
CG B:ASP57 3.0 18.8 1.0
O B:MET59 3.0 20.4 1.0
O B:HOH140 3.1 17.1 1.0
O B:HOH234 3.3 21.6 1.0
CB B:MET59 3.5 21.5 1.0
N B:MET59 3.5 20.6 1.0
CA B:MET59 3.7 21.6 1.0
C B:MET59 3.8 21.2 1.0
CE B:MET59 3.8 26.3 1.0
O B:HOH333 3.8 43.0 1.0
NZ B:LYS109 4.1 18.8 1.0
OD1 B:ASP13 4.2 22.3 1.0
CG B:MET59 4.2 23.8 1.0
CB B:ASP57 4.5 17.6 1.0
C B:TRP58 4.5 20.3 1.0
N B:TRP58 4.6 19.1 1.0
SD B:MET59 4.8 27.2 1.0
OE1 B:GLU14 5.0 29.5 1.0
O B:HOH222 5.0 22.9 1.0

Fluorine binding site 6 out of 6 in 3f7n

Go back to Fluorine Binding Sites List in 3f7n
Fluorine binding site 6 out of 6 in the Crystal Structure of Chey Triple Mutant F14E, N59M, E89L 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, E89L Complexed with BEF3- and MN2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F130

b:34.0
occ:1.00
F3 B:BEF130 0.0 34.0 1.0
BE B:BEF130 1.5 31.1 1.0
OD1 B:ASP57 2.4 18.6 1.0
F1 B:BEF130 2.4 40.3 1.0
F2 B:BEF130 2.5 34.6 1.0
OG1 B:THR87 2.7 17.6 1.0
N B:MET59 2.8 20.6 1.0
N B:TRP58 3.0 19.1 1.0
CG B:ASP57 3.3 18.8 1.0
CB B:TRP58 3.3 20.8 1.0
CA B:TRP58 3.4 19.8 1.0
CB B:THR87 3.5 19.5 1.0
C B:TRP58 3.5 20.3 1.0
OD2 B:ASP57 3.8 18.4 1.0
CA B:MET59 3.8 21.6 1.0
CB B:MET59 3.8 21.5 1.0
CG B:MET59 3.9 23.8 1.0
CA B:THR87 3.9 19.5 1.0
CE B:MET59 3.9 26.3 1.0
C B:ASP57 4.1 18.0 1.0
N B:ALA88 4.1 20.3 1.0
MN B:MN202 4.3 29.0 1.0
CA B:ASP57 4.4 17.5 1.0
O B:MET59 4.4 20.4 1.0
CB B:ASP57 4.4 17.6 1.0
C B:THR87 4.5 19.4 1.0
C B:MET59 4.5 21.2 1.0
CG B:TRP58 4.5 20.5 1.0
O B:HOH234 4.6 21.6 1.0
O B:TRP58 4.7 19.7 1.0
O B:VAL86 4.7 19.0 1.0
SD B:MET59 4.7 27.2 1.0
CG B:LEU89 4.8 23.0 1.0
CG2 B:THR87 4.9 19.9 1.0
NZ B:LYS109 4.9 18.8 1.0
N B:LEU89 4.9 21.2 1.0
CD1 B:LEU89 5.0 23.1 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: Sun Dec 13 11:45:47 2020

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