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Fluorine in PDB 7yzr: 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)

Enzymatic activity of 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model)

All present enzymatic activity of 50 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 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model), PDB code: 7yzr 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) 24.99 / 6.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 118.94, 118.92, 496.9, 90, 90, 90
R / Rfree (%) 28.9 / 30.9

Other elements in 7yzr:

The structure of 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model) (pdb code 7yzr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 50 Mm Rb+ Soak of Beryllium Fluoride Inhibited Na+,K+-Atpase, E2-Befx (Rigid Body Model), PDB code: 7yzr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7yzr

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Fluorine binding site 1 out of 6 in the 50 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 50 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:F1102

b:461.8
occ:1.00
F1 A:BEF1102 0.0 461.8 1.0
BE A:BEF1102 1.5 467.2 1.0
H A:GLY611 1.8 381.8 1.0
HA A:THR610 1.8 389.4 1.0
HG1 A:THR610 2.0 373.5 1.0
HZ3 A:LYS691 2.2 371.0 1.0
OD1 A:ASP369 2.3 491.9 1.0
N A:GLY611 2.5 382.2 1.0
F2 A:BEF1102 2.5 463.1 1.0
F3 A:BEF1102 2.5 478.2 1.0
CA A:THR610 2.6 389.8 1.0
OG1 A:THR610 2.8 373.9 1.0
C A:THR610 3.0 389.3 1.0
CG A:ASP369 3.1 448.8 1.0
NZ A:LYS691 3.1 371.4 1.0
CB A:THR610 3.2 379.4 1.0
OD2 A:ASP369 3.3 494.5 1.0
HD22 A:ASN713 3.4 374.9 1.0
HZ2 A:LYS691 3.4 371.0 1.0
H A:LYS370 3.5 347.2 1.0
HZ1 A:LYS691 3.5 371.0 1.0
H A:ASP612 3.6 374.8 1.0
HB A:THR610 3.6 379.0 1.0
HD21 A:ASN713 3.7 374.9 1.0
CA A:GLY611 3.7 384.0 1.0
O A:VAL609 3.7 374.9 1.0
N A:THR610 3.8 392.8 1.0
ND2 A:ASN713 3.8 375.3 1.0
HA3 A:GLY611 3.9 383.6 1.0
HE2 A:LYS691 3.9 371.9 1.0
CE A:LYS691 4.0 372.3 1.0
HE3 A:LYS691 4.0 371.9 1.0
HA3 A:GLY213 4.0 357.5 1.0
H A:THR371 4.1 353.9 1.0
HA A:ASP369 4.2 356.3 1.0
N A:ASP612 4.2 375.2 1.0
C A:VAL609 4.2 374.5 1.0
O A:THR610 4.2 390.1 1.0
N A:LYS370 4.3 347.6 1.0
HB3 A:LYS370 4.3 315.6 1.0
CB A:ASP369 4.4 387.8 1.0
HA2 A:GLY611 4.4 383.6 1.0
MG A:MG1101 4.4 393.9 1.0
OG1 A:THR371 4.4 368.9 1.0
HB2 A:ASP612 4.4 367.3 1.0
C A:GLY611 4.4 383.0 1.0
H A:THR610 4.5 392.4 1.0
HG1 A:THR371 4.6 368.5 1.0
CG2 A:THR610 4.6 380.8 1.0
HB2 A:ASP369 4.6 387.4 1.0
HG23 A:THR610 4.7 380.4 1.0
CA A:ASP369 4.7 356.7 1.0
N A:THR371 4.9 354.2 1.0
HB2 A:LYS370 4.9 315.6 1.0
O A:GLY213 4.9 328.4 1.0
CA A:GLY213 5.0 357.9 1.0
CB A:LYS370 5.0 315.9 1.0

Fluorine binding site 2 out of 6 in 7yzr

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Fluorine binding site 2 out of 6 in the 50 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 50 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:F1102

b:463.1
occ:1.00
F2 A:BEF1102 0.0 463.1 1.0
BE A:BEF1102 1.6 467.2 1.0
OD2 A:ASP369 1.9 494.5 1.0
MG A:MG1101 2.0 393.9 1.0
HG1 A:THR371 2.2 368.5 1.0
OD1 A:ASP369 2.2 491.9 1.0
OG1 A:THR371 2.3 368.9 1.0
CG A:ASP369 2.3 448.8 1.0
F3 A:BEF1102 2.5 478.2 1.0
F1 A:BEF1102 2.5 461.8 1.0
H A:THR371 2.6 353.9 1.0
HD21 A:ASN713 2.6 374.9 1.0
HA3 A:GLY213 3.2 357.5 1.0
N A:THR371 3.3 354.2 1.0
ND2 A:ASN713 3.3 375.3 1.0
HD22 A:ASN713 3.4 374.9 1.0
HG1 A:THR610 3.4 373.5 1.0
CB A:THR371 3.5 351.5 1.0
OD1 A:ASP710 3.6 401.4 1.0
HZ3 A:LYS691 3.6 371.0 1.0
H A:LYS370 3.6 347.2 1.0
O A:THR371 3.6 342.3 1.0
CA A:THR371 3.8 346.0 1.0
CB A:ASP369 3.8 387.8 1.0
HA2 A:GLY213 3.8 357.5 1.0
H A:GLY611 3.9 381.8 1.0
OD2 A:ASP710 3.9 364.7 1.0
CA A:GLY213 3.9 357.9 1.0
O A:GLY213 4.0 328.4 1.0
N A:LYS370 4.1 347.6 1.0
HB3 A:ASP369 4.1 387.4 1.0
C A:THR371 4.1 350.2 1.0
HB3 A:LYS370 4.1 315.6 1.0
HA A:THR610 4.1 389.4 1.0
HG23 A:THR371 4.1 344.0 1.0
OG1 A:THR610 4.2 373.9 1.0
CG A:ASP710 4.2 362.5 1.0
HB A:THR371 4.2 351.1 1.0
HZ1 A:LYS691 4.2 371.0 1.0
C A:LYS370 4.2 353.9 1.0
NZ A:LYS691 4.2 371.4 1.0
HB2 A:ASP369 4.3 387.4 1.0
CG2 A:THR371 4.3 344.4 1.0
HZ2 A:LYS691 4.4 371.0 1.0
C A:GLY213 4.5 349.6 1.0
HG21 A:THR371 4.5 344.0 1.0
HG1 A:THR373 4.5 336.0 1.0
CG A:ASN713 4.5 366.3 1.0
CA A:LYS370 4.6 339.8 1.0
HA A:ASP369 4.6 356.3 1.0
CA A:ASP369 4.7 356.7 1.0
C A:ASP369 4.7 346.7 1.0
N A:GLY611 4.7 382.2 1.0
HA A:THR371 4.7 345.6 1.0
CB A:LYS370 4.8 315.9 1.0
CA A:THR610 4.9 389.8 1.0
OD1 A:ASN713 5.0 365.5 1.0

Fluorine binding site 3 out of 6 in 7yzr

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Fluorine binding site 3 out of 6 in the 50 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 50 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:F1102

b:478.2
occ:1.00
F3 A:BEF1102 0.0 478.2 1.0
BE A:BEF1102 1.6 467.2 1.0
HG1 A:THR610 1.6 373.5 1.0
OG1 A:THR610 2.0 373.9 1.0
HB3 A:LYS370 2.1 315.6 1.0
H A:THR371 2.2 353.9 1.0
F2 A:BEF1102 2.5 463.1 1.0
F1 A:BEF1102 2.5 461.8 1.0
OD1 A:ASP369 2.7 491.9 1.0
H A:LYS370 2.8 347.2 1.0
HB2 A:ASP612 2.9 367.3 1.0
HG23 A:THR371 3.0 344.0 1.0
N A:THR371 3.0 354.2 1.0
CB A:LYS370 3.0 315.9 1.0
OG1 A:THR371 3.1 368.9 1.0
CB A:THR610 3.2 379.4 1.0
HB2 A:LYS370 3.3 315.6 1.0
HB A:THR610 3.4 379.0 1.0
HA A:THR610 3.4 389.4 1.0
N A:LYS370 3.4 347.6 1.0
H A:GLY611 3.5 381.8 1.0
H A:ASP612 3.5 374.8 1.0
CA A:LYS370 3.6 339.8 1.0
HG1 A:THR371 3.6 368.5 1.0
HE3 A:LYS370 3.6 333.8 1.0
CG2 A:THR371 3.7 344.4 1.0
CG A:ASP369 3.7 448.8 1.0
C A:LYS370 3.7 353.9 1.0
CB A:THR371 3.8 351.5 1.0
CA A:THR610 3.8 389.8 1.0
CB A:ASP612 3.9 367.7 1.0
HG21 A:THR371 3.9 344.0 1.0
CA A:THR371 4.0 346.0 1.0
N A:GLY611 4.0 382.2 1.0
OD2 A:ASP369 4.0 494.5 1.0
HD3 A:LYS370 4.1 333.5 1.0
CG A:LYS370 4.1 311.8 1.0
HB3 A:ASP612 4.1 367.3 1.0
N A:ASP612 4.2 375.2 1.0
O A:GLY213 4.2 328.4 1.0
HG2 A:LYS370 4.3 311.4 1.0
MG A:MG1101 4.3 393.9 1.0
C A:THR610 4.3 389.3 1.0
CD A:LYS370 4.4 333.9 1.0
CE A:LYS370 4.4 334.1 1.0
CG2 A:THR610 4.5 380.8 1.0
OD2 A:ASP612 4.5 362.8 1.0
HA A:LYS370 4.5 339.4 1.0
HG22 A:THR371 4.5 344.0 1.0
HA A:THR371 4.6 345.6 1.0
HA3 A:GLY213 4.6 357.5 1.0
C A:ASP369 4.6 346.7 1.0
HG23 A:THR610 4.6 380.4 1.0
HZ3 A:LYS691 4.6 371.0 1.0
CA A:ASP612 4.6 381.0 1.0
HG21 A:THR610 4.7 380.4 1.0
HB A:THR371 4.7 351.1 1.0
CG A:ASP612 4.7 362.3 1.0
HA A:ASP369 4.7 356.3 1.0
HE2 A:LYS370 4.9 333.8 1.0
HG3 A:LYS370 4.9 311.4 1.0
CB A:ASP369 4.9 387.8 1.0
HD21 A:ASN713 4.9 374.9 1.0
O A:LYS370 5.0 362.0 1.0
O A:THR371 5.0 342.3 1.0

Fluorine binding site 4 out of 6 in 7yzr

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Fluorine binding site 4 out of 6 in the 50 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 50 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:F1102

b:403.7
occ:1.00
F1 C:BEF1102 0.0 403.7 1.0
BE C:BEF1102 1.5 440.2 1.0
MG C:MG1101 2.0 357.1 1.0
OD2 C:ASP369 2.2 482.1 1.0
HG1 C:THR371 2.2 441.6 1.0
HD22 C:ASN713 2.2 414.6 1.0
OG1 C:THR371 2.3 441.8 1.0
F3 C:BEF1102 2.5 459.7 1.0
HA2 C:GLY213 2.6 410.4 1.0
F2 C:BEF1102 2.6 474.5 1.0
ND2 C:ASN713 2.8 414.8 1.0
HD21 C:ASN713 2.8 414.6 1.0
CG C:ASP369 3.0 466.7 1.0
OD1 C:ASP369 3.2 476.7 1.0
OD1 C:ASP710 3.2 416.4 1.0
HA3 C:GLY213 3.4 410.4 1.0
CA C:GLY213 3.4 410.5 1.0
H C:THR371 3.6 436.2 1.0
OG1 C:THR610 3.7 413.2 1.0
CB C:THR371 3.8 436.6 1.0
H C:GLY611 3.8 379.3 1.0
O C:SER209 3.9 406.6 1.0
CG C:ASN713 3.9 408.5 1.0
O C:GLY213 4.0 407.8 1.0
O C:THR371 4.1 434.2 1.0
HZ1 C:LYS691 4.1 400.5 1.0
N C:THR371 4.2 436.4 1.0
C C:GLY213 4.2 417.0 1.0
HB C:THR371 4.2 436.5 1.0
CG C:ASP710 4.2 395.0 1.0
CB C:ASP369 4.3 438.2 1.0
HG23 C:THR371 4.4 437.7 1.0
CA C:THR371 4.4 433.2 1.0
OD2 C:ASP710 4.4 393.1 1.0
N C:GLY213 4.4 415.6 1.0
CG2 C:THR371 4.5 437.8 1.0
HB2 C:ASP369 4.5 438.1 1.0
HB3 C:ASP369 4.5 438.1 1.0
HG21 C:THR371 4.5 437.7 1.0
H C:GLY213 4.6 415.5 1.0
C C:THR371 4.6 428.6 1.0
OD1 C:ASN713 4.6 403.3 1.0
HB3 C:ASN713 4.6 407.3 1.0
HZ2 C:LYS691 4.7 400.5 1.0
H C:LYS370 4.7 431.7 1.0
HA C:THR610 4.7 393.0 1.0
N C:GLY611 4.7 379.5 1.0
NZ C:LYS691 4.7 400.6 1.0
HZ3 C:LYS691 4.7 400.5 1.0
H C:GLY711 4.8 368.9 1.0
CB C:ASN713 4.8 407.4 1.0
CB C:THR610 4.9 394.6 1.0
HA C:SER210 5.0 413.1 1.0
HB2 C:ASN713 5.0 407.3 1.0

Fluorine binding site 5 out of 6 in 7yzr

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Fluorine binding site 5 out of 6 in the 50 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 50 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:F1102

b:474.5
occ:1.00
F2 C:BEF1102 0.0 474.5 1.0
BE C:BEF1102 1.6 440.2 1.0
OG1 C:THR610 1.6 413.2 1.0
H C:THR371 2.3 436.2 1.0
OD1 C:ASP369 2.5 476.7 1.0
F3 C:BEF1102 2.5 459.7 1.0
F1 C:BEF1102 2.6 403.7 1.0
OG1 C:THR371 2.7 441.8 1.0
OD2 C:ASP369 2.7 482.1 1.0
HG1 C:THR371 2.8 441.6 1.0
H C:GLY611 2.9 379.3 1.0
HG23 C:THR371 2.9 437.7 1.0
HB3 C:LYS370 3.0 420.7 1.0
CG C:ASP369 3.0 466.7 1.0
CB C:THR610 3.0 394.6 1.0
MG C:MG1101 3.1 357.1 1.0
N C:THR371 3.2 436.4 1.0
H C:LYS370 3.2 431.7 1.0
O C:GLY213 3.3 407.8 1.0
HB C:THR610 3.5 394.5 1.0
HB2 C:LYS370 3.5 420.7 1.0
CG2 C:THR371 3.6 437.8 1.0
N C:GLY611 3.6 379.5 1.0
HG23 C:THR610 3.6 388.7 1.0
CB C:THR371 3.6 436.6 1.0
CB C:LYS370 3.6 420.8 1.0
H C:ASP612 3.7 392.0 1.0
HB2 C:ASP612 3.7 380.3 1.0
HG21 C:THR371 3.8 437.7 1.0
HA2 C:GLY213 3.8 410.4 1.0
HA C:THR610 3.8 393.0 1.0
N C:LYS370 3.8 431.8 1.0
HA3 C:GLY213 3.8 410.4 1.0
CG2 C:THR610 3.8 388.9 1.0
HE3 C:LYS370 3.9 431.5 1.0
CA C:THR610 3.9 393.2 1.0
CA C:THR371 4.0 433.2 1.0
C C:LYS370 4.0 432.6 1.0
CA C:LYS370 4.0 429.2 1.0
C C:THR610 4.1 390.0 1.0
HG21 C:THR610 4.1 388.7 1.0
CA C:GLY213 4.1 410.5 1.0
C C:GLY213 4.2 417.0 1.0
N C:ASP612 4.2 392.1 1.0
HD22 C:ASN713 4.3 414.6 1.0
HG22 C:THR371 4.4 437.7 1.0
HB C:THR371 4.4 436.5 1.0
CB C:ASP612 4.5 380.5 1.0
CB C:ASP369 4.5 438.2 1.0
HB3 C:ASP612 4.6 380.3 1.0
CA C:GLY611 4.6 387.3 1.0
HD21 C:ASN713 4.7 414.6 1.0
HG22 C:THR610 4.7 388.7 1.0
HA C:THR371 4.7 433.1 1.0
O C:THR371 4.8 434.2 1.0
HZ1 C:LYS691 4.8 400.5 1.0
CE C:LYS370 4.8 431.6 1.0
HA3 C:GLY611 4.8 387.2 1.0
C C:GLY611 4.8 398.7 1.0
ND2 C:ASN713 4.9 414.8 1.0
C C:ASP369 4.9 427.4 1.0
C C:THR371 4.9 428.6 1.0
HA C:ASP369 4.9 422.9 1.0
CG C:LYS370 4.9 424.2 1.0
HB2 C:ASP369 4.9 438.1 1.0
HD3 C:LYS370 4.9 430.3 1.0
HB3 C:ASP369 5.0 438.1 1.0

Fluorine binding site 6 out of 6 in 7yzr

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Fluorine binding site 6 out of 6 in the 50 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 50 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:F1102

b:459.7
occ:1.00
F3 C:BEF1102 0.0 459.7 1.0
BE C:BEF1102 1.5 440.2 1.0
H C:GLY611 1.6 379.3 1.0
OD2 C:ASP369 2.1 482.1 1.0
N C:GLY611 2.4 379.5 1.0
HZ1 C:LYS691 2.4 400.5 1.0
F1 C:BEF1102 2.5 403.7 1.0
F2 C:BEF1102 2.5 474.5 1.0
OG1 C:THR610 2.5 413.2 1.0
HA C:THR610 2.6 393.0 1.0
HA3 C:GLY213 2.6 410.4 1.0
HD22 C:ASN713 2.6 414.6 1.0
CA C:THR610 3.1 393.2 1.0
HA2 C:GLY213 3.1 410.4 1.0
C C:THR610 3.2 390.0 1.0
HA3 C:GLY611 3.2 387.2 1.0
CG C:ASP369 3.2 466.7 1.0
NZ C:LYS691 3.3 400.6 1.0
ND2 C:ASN713 3.3 414.8 1.0
CA C:GLY213 3.3 410.5 1.0
HD21 C:ASN713 3.3 414.6 1.0
CA C:GLY611 3.3 387.3 1.0
CB C:THR610 3.4 394.6 1.0
HZ3 C:LYS691 3.4 400.5 1.0
HZ2 C:LYS691 3.6 400.5 1.0
OD1 C:ASP369 3.7 476.7 1.0
MG C:MG1101 3.8 357.1 1.0
HB C:THR610 3.9 394.5 1.0
O C:GLY213 4.0 407.8 1.0
H C:ASP612 4.0 392.0 1.0
HA2 C:GLY611 4.1 387.2 1.0
HG1 C:THR371 4.1 441.6 1.0
C C:GLY213 4.1 417.0 1.0
OG1 C:THR371 4.2 441.8 1.0
C C:GLY611 4.2 398.7 1.0
HE3 C:LYS691 4.3 399.8 1.0
CE C:LYS691 4.3 399.9 1.0
N C:GLY213 4.4 415.6 1.0
HB2 C:ASP369 4.4 438.1 1.0
N C:ASP612 4.4 392.1 1.0
O C:THR610 4.4 395.3 1.0
H C:LYS370 4.4 431.7 1.0
HG23 C:THR610 4.4 388.7 1.0
O C:THR212 4.5 426.7 1.0
HE2 C:LYS691 4.5 399.8 1.0
CB C:ASP369 4.5 438.2 1.0
N C:THR610 4.5 387.7 1.0
CG C:ASN713 4.5 408.5 1.0
CG2 C:THR610 4.5 388.9 1.0
H C:THR371 4.6 436.2 1.0
HB2 C:ASN713 4.6 407.3 1.0
O C:VAL609 4.7 358.3 1.0
C C:THR212 4.8 418.9 1.0
HB3 C:ASN713 4.9 407.3 1.0
H C:GLY213 4.9 415.5 1.0
CB C:ASN713 4.9 407.4 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: Wed Jul 16 02:21:35 2025

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Mg in 5S65
Mg in 5S62
Mg in 5S61
Mg in 5S60
Mg in 5S5Z
Mg in 5S5Y
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