Fluorine in PDB 5avq: Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min.

The structure of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min., PDB code: 5avq was solved by H.Ogawa, F.Cornelius, A.Hirata, C.Toyoshima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.99 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	223.946, 51.016, 164.039, 90.00, 105.01, 90.00
R / Rfree (%)	25.8 / 26.4

The structure of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Potassium	(K)	3 atoms
Thallium	(Tl)	3 atoms

The binding sites of Fluorine atom in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. (pdb code 5avq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min., PDB code: 5avq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:48.8 occ:1.00 F1 A:MF42001 0.0 48.8 1.0 MG A:MF42001 2.0 49.4 1.0 OD2 A:ASP376 2.4 42.3 1.0 NZ A:LYS698 2.7 45.0 1.0 ND2 A:ASN720 2.9 45.2 1.0 N A:GLY618 3.1 41.8 1.0 F2 A:MF42001 3.2 48.0 1.0 F4 A:MF42001 3.2 46.8 1.0 F3 A:MF42001 3.3 50.0 1.0 O A:THR219 3.4 45.2 1.0 CE A:LYS698 3.6 45.6 1.0 CG A:ASP376 3.6 43.4 1.0 CA A:THR617 3.7 41.4 1.0 C A:THR617 3.9 41.4 1.0 OG1 A:THR617 3.9 41.5 1.0 CG A:ASN720 4.0 46.3 1.0 CA A:GLY618 4.0 42.3 1.0 OD1 A:ASN720 4.2 46.3 1.0 OD1 A:ASP721 4.3 48.9 1.0 CB A:THR617 4.3 41.3 1.0 OD1 A:ASP376 4.3 42.7 1.0 O A:VAL616 4.3 42.6 1.0 C A:THR219 4.3 45.6 1.0 CA A:GLY220 4.4 44.9 1.0 CB A:ASP376 4.6 43.1 1.0 MG A:MG2002 4.6 43.5 1.0 N A:GLY220 4.8 45.0 1.0 N A:THR617 4.8 41.8 1.0 CD A:LYS698 4.9 45.6 1.0 N A:ASP619 4.9 43.4 1.0 C A:GLY618 5.0 42.9 1.0 CA A:ASP376 5.0 43.3 1.0

Fluorine binding site 2 out of 4 in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:48.0 occ:1.00 F2 A:MF42001 0.0 48.0 1.0 MG A:MG2002 1.9 43.5 1.0 MG A:MF42001 2.0 49.4 1.0 OD2 A:ASP376 2.6 42.3 1.0 OD1 A:ASP376 2.7 42.7 1.0 O A:THR378 2.9 42.2 1.0 CG A:ASP376 3.1 43.4 1.0 F4 A:MF42001 3.2 46.8 1.0 F1 A:MF42001 3.2 48.8 1.0 CB A:THR378 3.2 42.3 1.0 F3 A:MF42001 3.4 50.0 1.0 N A:THR378 3.5 42.0 1.0 O A:GLY220 3.5 45.0 1.0 CA A:THR378 3.6 42.3 1.0 C A:THR378 3.6 42.5 1.0 CA A:GLY220 3.7 44.9 1.0 OD2 A:ASP717 3.8 46.8 1.0 C A:GLY220 4.0 45.2 1.0 OG1 A:THR378 4.1 42.6 1.0 CG2 A:THR378 4.2 40.4 1.0 C A:LYS377 4.5 42.2 1.0 O A:THR219 4.5 45.2 1.0 CB A:ASP376 4.6 43.1 1.0 N A:LYS377 4.6 42.7 1.0 OE1 A:GLU221 4.7 48.4 1.0 OD1 A:ASN720 4.8 46.3 1.0 CG A:ASP717 4.9 45.9 1.0 N A:GLY220 4.9 45.0 1.0 N A:GLY379 4.9 42.9 1.0 ND2 A:ASN720 4.9 45.2 1.0 OD2 A:ASP721 5.0 48.1 1.0

Fluorine binding site 3 out of 4 in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:50.0 occ:1.00 F3 A:MF42001 0.0 50.0 1.0 MG A:MF42001 2.0 49.4 1.0 OE1 A:GLU221 2.4 48.4 1.0 O A:THR219 2.6 45.2 1.0 CD A:GLU221 3.3 47.7 1.0 F1 A:MF42001 3.3 48.8 1.0 F4 A:MF42001 3.3 46.8 1.0 N A:ASP619 3.3 43.4 1.0 OG1 A:THR617 3.3 41.5 1.0 CG A:GLU221 3.4 47.1 1.0 F2 A:MF42001 3.4 48.0 1.0 N A:GLY618 3.7 41.8 1.0 C A:GLY220 3.7 45.2 1.0 C A:THR219 3.7 45.6 1.0 OG1 A:THR378 3.8 42.6 1.0 CB A:ASP619 3.8 43.9 1.0 C A:GLY618 3.8 42.9 1.0 CA A:GLY220 3.9 44.9 1.0 CA A:GLY618 3.9 42.3 1.0 CA A:ASP619 4.0 44.1 1.0 O A:GLY220 4.0 45.0 1.0 N A:GLU221 4.0 45.7 1.0 CB A:THR378 4.0 42.3 1.0 N A:GLY220 4.3 45.0 1.0 OE2 A:GLU221 4.4 49.2 1.0 OD2 A:ASP376 4.5 42.3 1.0 CB A:GLU221 4.5 46.7 1.0 CG A:ASP619 4.6 44.5 1.0 CB A:THR617 4.6 41.3 1.0 CA A:GLU221 4.6 46.5 1.0 O A:GLY618 4.6 43.4 1.0 C A:THR617 4.7 41.4 1.0 N A:THR378 4.9 42.0 1.0 CA A:THR219 4.9 45.9 1.0 CA A:THR617 4.9 41.4 1.0 CG2 A:THR378 5.0 40.4 1.0

Fluorine binding site 4 out of 4 in the Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 0.75 Min. within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:46.8 occ:1.00 F4 A:MF42001 0.0 46.8 1.0 MG A:MF42001 2.0 49.4 1.0 OD2 A:ASP376 2.5 42.3 1.0 OG1 A:THR617 2.6 41.5 1.0 N A:LYS377 2.6 42.7 1.0 N A:THR378 2.8 42.0 1.0 CB A:THR617 3.0 41.3 1.0 CB A:LYS377 3.1 42.1 1.0 F2 A:MF42001 3.2 48.0 1.0 CA A:LYS377 3.2 42.2 1.0 F1 A:MF42001 3.2 48.8 1.0 F3 A:MF42001 3.3 50.0 1.0 CG A:ASP376 3.3 43.4 1.0 C A:LYS377 3.5 42.2 1.0 CA A:THR617 3.7 41.4 1.0 C A:ASP376 3.8 43.1 1.0 OD1 A:ASP376 3.9 42.7 1.0 OG1 A:THR378 3.9 42.6 1.0 CA A:THR378 4.0 42.3 1.0 CB A:THR378 4.0 42.3 1.0 CA A:ASP376 4.1 43.3 1.0 CG A:LYS377 4.2 41.7 1.0 N A:GLY618 4.3 41.8 1.0 CB A:ASP376 4.3 43.1 1.0 CG2 A:THR617 4.4 41.1 1.0 O A:VAL616 4.5 42.6 1.0 C A:THR617 4.5 41.4 1.0 OE1 A:GLU221 4.5 48.4 1.0 MG A:MG2002 4.6 43.5 1.0 CE A:LYS377 4.6 43.4 1.0 O A:LYS377 4.7 42.2 1.0 N A:THR617 4.8 41.8 1.0 NZ A:LYS698 4.8 45.0 1.0 O A:THR378 4.8 42.2 1.0 O A:ASP376 4.9 43.1 1.0 CD A:LYS377 4.9 42.1 1.0 C A:THR378 4.9 42.5 1.0 N A:ASP619 4.9 43.4 1.0 C A:VAL616 5.0 42.2 1.0

H.Ogawa, F.Cornelius, A.Hirata, C.Toyoshima. Sequential Substitution of K(+) Bound to Na(+),K(+)-Atpase Visualized By X-Ray Crystallography. Nat Commun V. 6 8004 2015.
ISSN: ESSN 2041-1723
PubMed: 26258479
DOI: 10.1038/NCOMMS9004