Fluorine in PDB 7z04: 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Enzymatic activity of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
All present enzymatic activity of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model):
7.2.2.13;
Protein crystallography data
The structure of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model), PDB code: 7z04
was solved by
M.U.Fruergaard,
I.Dach,
J.L.Andersen,
M.Ozol,
A.Shasavar,
E.M.Quistgaard,
H.Poulsen,
N.U.Fedosova,
P.Nissen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
25.00 /
7.50
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
119,
119.15,
498.24,
90,
90,
90
|
R / Rfree (%)
|
30.3 /
33.8
|
Other elements in 7z04:
The structure of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
(pdb code 7z04). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model), PDB code: 7z04:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7z04
Go back to
Fluorine Binding Sites List in 7z04
Fluorine binding site 1 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1101
b:585.5
occ:1.00
|
F1
|
A:BEF1101
|
0.0
|
585.5
|
1.0
|
BE
|
A:BEF1101
|
1.5
|
591.0
|
1.0
|
OD1
|
A:ASP369
|
2.4
|
566.4
|
1.0
|
NZ
|
A:LYS691
|
2.4
|
446.0
|
1.0
|
F3
|
A:BEF1101
|
2.6
|
601.9
|
1.0
|
F2
|
A:BEF1101
|
2.6
|
586.9
|
1.0
|
CG
|
A:ASP369
|
2.9
|
523.3
|
1.0
|
N
|
A:GLY611
|
3.0
|
456.8
|
1.0
|
OD2
|
A:ASP369
|
3.2
|
569.1
|
1.0
|
CA
|
A:THR610
|
3.2
|
464.4
|
1.0
|
OG1
|
A:THR610
|
3.4
|
448.4
|
1.0
|
C
|
A:THR610
|
3.6
|
463.9
|
1.0
|
ND2
|
A:ASN713
|
3.6
|
449.8
|
1.0
|
CB
|
A:THR610
|
3.7
|
454.0
|
1.0
|
CE
|
A:LYS691
|
3.9
|
446.8
|
1.0
|
OD1
|
A:ASN713
|
3.9
|
440.0
|
1.0
|
CA
|
A:GLY611
|
4.1
|
458.6
|
1.0
|
CB
|
A:ASP369
|
4.1
|
462.3
|
1.0
|
CG
|
A:ASN713
|
4.1
|
440.9
|
1.0
|
O
|
A:VAL609
|
4.1
|
449.4
|
1.0
|
MG
|
A:MG1102
|
4.2
|
539.5
|
1.0
|
N
|
A:THR610
|
4.3
|
467.4
|
1.0
|
N
|
A:LYS370
|
4.4
|
422.2
|
1.0
|
CA
|
A:GLY213
|
4.6
|
449.6
|
1.0
|
O
|
A:THR212
|
4.6
|
465.5
|
1.0
|
CA
|
A:ASP369
|
4.6
|
431.2
|
1.0
|
C
|
A:VAL609
|
4.6
|
449.1
|
1.0
|
O
|
A:THR610
|
4.8
|
464.6
|
1.0
|
OG1
|
A:THR371
|
4.9
|
443.4
|
1.0
|
CD
|
A:LYS691
|
4.9
|
438.1
|
1.0
|
C
|
A:GLY611
|
4.9
|
457.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7z04
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Fluorine Binding Sites List in 7z04
Fluorine binding site 2 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1101
b:586.9
occ:1.00
|
F2
|
A:BEF1101
|
0.0
|
586.9
|
1.0
|
BE
|
A:BEF1101
|
1.6
|
591.0
|
1.0
|
MG
|
A:MG1102
|
1.9
|
539.5
|
1.0
|
OD2
|
A:ASP369
|
2.0
|
569.1
|
1.0
|
F3
|
A:BEF1101
|
2.5
|
601.9
|
1.0
|
OD1
|
A:ASP369
|
2.5
|
566.4
|
1.0
|
CG
|
A:ASP369
|
2.6
|
523.3
|
1.0
|
F1
|
A:BEF1101
|
2.6
|
585.5
|
1.0
|
OG1
|
A:THR371
|
2.8
|
443.4
|
1.0
|
CA
|
A:GLY213
|
3.4
|
449.6
|
1.0
|
OD1
|
A:ASP710
|
3.5
|
475.9
|
1.0
|
ND2
|
A:ASN713
|
3.6
|
449.8
|
1.0
|
O
|
A:THR371
|
3.6
|
416.8
|
1.0
|
N
|
A:THR371
|
3.9
|
428.8
|
1.0
|
CB
|
A:THR371
|
4.0
|
426.1
|
1.0
|
OD1
|
A:ASN713
|
4.1
|
440.0
|
1.0
|
CB
|
A:ASP369
|
4.1
|
462.3
|
1.0
|
O
|
A:GLY213
|
4.2
|
420.2
|
1.0
|
C
|
A:THR371
|
4.2
|
424.7
|
1.0
|
CA
|
A:THR371
|
4.3
|
420.6
|
1.0
|
CG
|
A:ASN713
|
4.3
|
440.9
|
1.0
|
C
|
A:GLY213
|
4.3
|
441.4
|
1.0
|
N
|
A:GLY213
|
4.4
|
454.7
|
1.0
|
CG
|
A:ASP710
|
4.4
|
437.0
|
1.0
|
N
|
A:LYS370
|
4.6
|
422.2
|
1.0
|
NZ
|
A:LYS691
|
4.6
|
446.0
|
1.0
|
OG1
|
A:THR610
|
4.6
|
448.4
|
1.0
|
OD2
|
A:ASP710
|
4.6
|
439.2
|
1.0
|
C
|
A:LYS370
|
4.7
|
428.4
|
1.0
|
OD2
|
A:ASP714
|
4.8
|
465.8
|
1.0
|
O
|
A:THR212
|
4.9
|
465.5
|
1.0
|
O
|
A:SER209
|
4.9
|
457.6
|
1.0
|
C
|
A:THR212
|
5.0
|
456.1
|
1.0
|
OG1
|
A:THR373
|
5.0
|
411.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7z04
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Fluorine Binding Sites List in 7z04
Fluorine binding site 3 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1101
b:601.9
occ:1.00
|
F3
|
A:BEF1101
|
0.0
|
601.9
|
1.0
|
BE
|
A:BEF1101
|
1.5
|
591.0
|
1.0
|
OD1
|
A:ASP369
|
2.2
|
566.4
|
1.0
|
OG1
|
A:THR610
|
2.3
|
448.4
|
1.0
|
F2
|
A:BEF1101
|
2.5
|
586.9
|
1.0
|
F1
|
A:BEF1101
|
2.6
|
585.5
|
1.0
|
OG1
|
A:THR371
|
3.1
|
443.4
|
1.0
|
N
|
A:THR371
|
3.1
|
428.8
|
1.0
|
CG
|
A:ASP369
|
3.3
|
523.3
|
1.0
|
CB
|
A:THR610
|
3.3
|
454.0
|
1.0
|
N
|
A:LYS370
|
3.4
|
422.2
|
1.0
|
CB
|
A:LYS370
|
3.5
|
390.5
|
1.0
|
MG
|
A:MG1102
|
3.6
|
539.5
|
1.0
|
O
|
A:GLY213
|
3.6
|
420.2
|
1.0
|
OD2
|
A:ASP369
|
3.6
|
569.1
|
1.0
|
CA
|
A:LYS370
|
3.8
|
414.3
|
1.0
|
N
|
A:GLY611
|
3.8
|
456.8
|
1.0
|
CA
|
A:THR610
|
3.8
|
464.4
|
1.0
|
C
|
A:LYS370
|
3.9
|
428.4
|
1.0
|
CB
|
A:THR371
|
4.0
|
426.1
|
1.0
|
CA
|
A:THR371
|
4.1
|
420.6
|
1.0
|
CA
|
A:GLY213
|
4.1
|
449.6
|
1.0
|
C
|
A:THR610
|
4.3
|
463.9
|
1.0
|
CG2
|
A:THR371
|
4.3
|
419.0
|
1.0
|
C
|
A:GLY213
|
4.3
|
441.4
|
1.0
|
CB
|
A:ASP612
|
4.4
|
442.2
|
1.0
|
N
|
A:ASP612
|
4.5
|
449.8
|
1.0
|
C
|
A:ASP369
|
4.5
|
421.3
|
1.0
|
CG2
|
A:THR610
|
4.6
|
455.3
|
1.0
|
O
|
A:THR371
|
4.6
|
416.8
|
1.0
|
CB
|
A:ASP369
|
4.6
|
462.3
|
1.0
|
CA
|
A:GLY611
|
4.7
|
458.6
|
1.0
|
C
|
A:GLY611
|
4.8
|
457.5
|
1.0
|
CG
|
A:LYS370
|
4.9
|
386.4
|
1.0
|
C
|
A:THR371
|
4.9
|
424.7
|
1.0
|
CA
|
A:ASP369
|
4.9
|
431.2
|
1.0
|
NZ
|
A:LYS691
|
5.0
|
446.0
|
1.0
|
O
|
A:VAL609
|
5.0
|
449.4
|
1.0
|
O
|
A:LYS370
|
5.0
|
436.6
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7z04
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Fluorine Binding Sites List in 7z04
Fluorine binding site 4 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1101
b:520.7
occ:1.00
|
F1
|
C:BEF1101
|
0.0
|
520.7
|
1.0
|
BE
|
C:BEF1101
|
1.5
|
530.2
|
1.0
|
MG
|
C:MG1102
|
2.0
|
502.8
|
1.0
|
OD2
|
C:ASP369
|
2.1
|
548.5
|
1.0
|
OD1
|
C:ASN713
|
2.3
|
469.6
|
1.0
|
F3
|
C:BEF1101
|
2.6
|
535.0
|
1.0
|
CG
|
C:ASP369
|
2.6
|
533.0
|
1.0
|
F2
|
C:BEF1101
|
2.6
|
542.6
|
1.0
|
OD1
|
C:ASP369
|
2.8
|
543.0
|
1.0
|
CG
|
C:ASN713
|
3.3
|
474.8
|
1.0
|
OD1
|
C:ASP710
|
3.4
|
482.7
|
1.0
|
OG1
|
C:THR371
|
3.5
|
508.1
|
1.0
|
CA
|
C:GLY213
|
3.7
|
494.0
|
1.0
|
ND2
|
C:ASN713
|
3.7
|
481.1
|
1.0
|
CB
|
C:ASP369
|
3.8
|
504.6
|
1.0
|
NZ
|
C:LYS691
|
4.0
|
467.0
|
1.0
|
OD2
|
C:ASP710
|
4.0
|
459.5
|
1.0
|
O
|
C:THR212
|
4.1
|
510.3
|
1.0
|
OD2
|
C:ASP714
|
4.1
|
492.6
|
1.0
|
CG
|
C:ASP710
|
4.2
|
461.4
|
1.0
|
N
|
C:GLY213
|
4.2
|
499.2
|
1.0
|
C
|
C:THR212
|
4.4
|
502.5
|
1.0
|
OD1
|
C:ASP714
|
4.4
|
493.7
|
1.0
|
OG1
|
C:THR610
|
4.5
|
479.5
|
1.0
|
N
|
C:GLY611
|
4.6
|
445.8
|
1.0
|
CG
|
C:ASP714
|
4.7
|
487.7
|
1.0
|
CB
|
C:ASN713
|
4.7
|
473.8
|
1.0
|
O
|
C:SER209
|
4.7
|
490.2
|
1.0
|
O
|
C:THR371
|
4.7
|
500.6
|
1.0
|
O
|
C:SER210
|
4.9
|
511.4
|
1.0
|
CB
|
C:THR371
|
4.9
|
502.9
|
1.0
|
C
|
C:GLY213
|
5.0
|
500.6
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7z04
Go back to
Fluorine Binding Sites List in 7z04
Fluorine binding site 5 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1101
b:542.6
occ:1.00
|
F2
|
C:BEF1101
|
0.0
|
542.6
|
1.0
|
BE
|
C:BEF1101
|
1.5
|
530.2
|
1.0
|
OG1
|
C:THR610
|
2.1
|
479.5
|
1.0
|
OD1
|
C:ASP369
|
2.4
|
543.0
|
1.0
|
OD2
|
C:ASP369
|
2.4
|
548.5
|
1.0
|
F3
|
C:BEF1101
|
2.6
|
535.0
|
1.0
|
F1
|
C:BEF1101
|
2.6
|
520.7
|
1.0
|
N
|
C:GLY611
|
2.7
|
445.8
|
1.0
|
CG
|
C:ASP369
|
2.7
|
533.0
|
1.0
|
CB
|
C:THR610
|
3.2
|
461.0
|
1.0
|
CA
|
C:GLY213
|
3.2
|
494.0
|
1.0
|
CA
|
C:THR610
|
3.2
|
459.5
|
1.0
|
OG1
|
C:THR371
|
3.3
|
508.1
|
1.0
|
C
|
C:THR610
|
3.4
|
456.4
|
1.0
|
MG
|
C:MG1102
|
3.5
|
502.8
|
1.0
|
CA
|
C:GLY611
|
3.7
|
453.6
|
1.0
|
O
|
C:GLY213
|
3.7
|
491.4
|
1.0
|
O
|
C:THR212
|
3.7
|
510.3
|
1.0
|
N
|
C:ASP612
|
3.9
|
458.5
|
1.0
|
C
|
C:GLY213
|
3.9
|
500.6
|
1.0
|
CG2
|
C:THR610
|
4.0
|
455.2
|
1.0
|
N
|
C:LYS370
|
4.1
|
498.1
|
1.0
|
C
|
C:GLY611
|
4.2
|
465.0
|
1.0
|
CB
|
C:ASP369
|
4.2
|
504.6
|
1.0
|
OD1
|
C:ASN713
|
4.2
|
469.6
|
1.0
|
N
|
C:GLY213
|
4.2
|
499.2
|
1.0
|
N
|
C:THR371
|
4.3
|
502.7
|
1.0
|
NZ
|
C:LYS691
|
4.4
|
467.0
|
1.0
|
C
|
C:THR212
|
4.4
|
502.5
|
1.0
|
CB
|
C:THR371
|
4.5
|
502.9
|
1.0
|
CB
|
C:LYS370
|
4.6
|
487.2
|
1.0
|
O
|
C:THR610
|
4.6
|
461.6
|
1.0
|
N
|
C:THR610
|
4.6
|
454.1
|
1.0
|
O
|
C:VAL609
|
4.7
|
424.6
|
1.0
|
CB
|
C:ASP612
|
4.8
|
446.8
|
1.0
|
CA
|
C:LYS370
|
4.8
|
495.6
|
1.0
|
CA
|
C:ASP369
|
4.8
|
489.4
|
1.0
|
CG2
|
C:THR371
|
4.9
|
504.2
|
1.0
|
CA
|
C:ASP612
|
4.9
|
464.3
|
1.0
|
C
|
C:ASP369
|
5.0
|
493.8
|
1.0
|
C
|
C:LYS370
|
5.0
|
498.9
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7z04
Go back to
Fluorine Binding Sites List in 7z04
Fluorine binding site 6 out
of 6 in the 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of 10 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1101
b:535.0
occ:1.00
|
F3
|
C:BEF1101
|
0.0
|
535.0
|
1.0
|
BE
|
C:BEF1101
|
1.6
|
530.2
|
1.0
|
OD1
|
C:ASN713
|
2.4
|
469.6
|
1.0
|
O
|
C:THR212
|
2.5
|
510.3
|
1.0
|
F2
|
C:BEF1101
|
2.6
|
542.6
|
1.0
|
F1
|
C:BEF1101
|
2.6
|
520.7
|
1.0
|
N
|
C:GLY611
|
2.6
|
445.8
|
1.0
|
OD2
|
C:ASP369
|
2.6
|
548.5
|
1.0
|
NZ
|
C:LYS691
|
2.6
|
467.0
|
1.0
|
CA
|
C:GLY611
|
3.2
|
453.6
|
1.0
|
CG
|
C:ASN713
|
3.3
|
474.8
|
1.0
|
C
|
C:THR212
|
3.4
|
502.5
|
1.0
|
C
|
C:THR610
|
3.5
|
456.4
|
1.0
|
CE
|
C:LYS691
|
3.6
|
466.3
|
1.0
|
CG
|
C:ASP369
|
3.7
|
533.0
|
1.0
|
CA
|
C:THR610
|
3.8
|
459.5
|
1.0
|
CA
|
C:GLY213
|
3.8
|
494.0
|
1.0
|
N
|
C:GLY213
|
4.0
|
499.2
|
1.0
|
CB
|
C:ASN713
|
4.1
|
473.8
|
1.0
|
ND2
|
C:ASN713
|
4.2
|
481.1
|
1.0
|
OD1
|
C:ASP369
|
4.2
|
543.0
|
1.0
|
OG1
|
C:THR610
|
4.2
|
479.5
|
1.0
|
C
|
C:GLY611
|
4.4
|
465.0
|
1.0
|
MG
|
C:MG1102
|
4.4
|
502.8
|
1.0
|
O
|
C:THR610
|
4.5
|
461.6
|
1.0
|
CA
|
C:THR212
|
4.5
|
494.0
|
1.0
|
O
|
C:THR686
|
4.6
|
436.9
|
1.0
|
CB
|
C:THR610
|
4.7
|
461.0
|
1.0
|
OD1
|
C:ASP714
|
4.8
|
493.7
|
1.0
|
N
|
C:ASP612
|
4.8
|
458.5
|
1.0
|
CD
|
C:LYS691
|
4.8
|
455.4
|
1.0
|
N
|
C:THR610
|
4.9
|
454.1
|
1.0
|
CB
|
C:ASP369
|
5.0
|
504.6
|
1.0
|
|
Reference:
M.U.Fruergaard,
I.Dach,
J.L.Andersen,
M.Ozol,
A.Shahsavar,
E.M.Quistgaard,
H.Poulsen,
N.U.Fedosova,
P.Nissen.
The Na + ,K + -Atpase in Complex with Beryllium Fluoride Mimics An Atpase Phosphorylated State. J.Biol.Chem. V. 298 02317 2022.
ISSN: ESSN 1083-351X
PubMed: 35926706
DOI: 10.1016/J.JBC.2022.102317
Page generated: Fri Aug 2 16:02:47 2024
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