Fluorine in PDB 5avv: Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 8.5 Min

The structure of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 8.5 Min, PDB code: 5avv 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 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	220.991, 50.841, 163.358, 90.00, 104.02, 90.00
R / Rfree (%)	27.9 / 29.3

The structure of Kinetics By X-Ray Crystallography: Tl+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 8.5 Min also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Potassium	(K)	1 atom
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 8.5 Min (pdb code 5avv). 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 8.5 Min, PDB code: 5avv:
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 8.5 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 8.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:71.2 occ:1.00 F1 A:MF42001 0.0 71.2 1.0 MG A:MF42001 2.0 71.9 1.0 OD2 A:ASP376 2.4 64.8 1.0 NZ A:LYS698 2.7 67.5 1.0 ND2 A:ASN720 2.9 67.7 1.0 N A:GLY618 3.1 64.3 1.0 F2 A:MF42001 3.2 70.5 1.0 F4 A:MF42001 3.2 69.3 1.0 F3 A:MF42001 3.3 72.5 1.0 O A:THR219 3.4 67.7 1.0 CE A:LYS698 3.6 68.1 1.0 CG A:ASP376 3.6 65.9 1.0 CA A:THR617 3.7 63.9 1.0 C A:THR617 3.9 63.9 1.0 OG1 A:THR617 3.9 64.0 1.0 CG A:ASN720 4.0 68.8 1.0 CA A:GLY618 4.0 64.8 1.0 OD1 A:ASN720 4.2 68.8 1.0 OD1 A:ASP721 4.3 71.3 1.0 CB A:THR617 4.3 63.8 1.0 OD1 A:ASP376 4.3 65.2 1.0 O A:VAL616 4.3 65.1 1.0 C A:THR219 4.3 68.1 1.0 CA A:GLY220 4.4 67.4 1.0 CB A:ASP376 4.6 65.6 1.0 MG A:MG2002 4.6 66.0 1.0 N A:GLY220 4.8 67.5 1.0 N A:THR617 4.8 64.3 1.0 CD A:LYS698 4.9 68.1 1.0 N A:ASP619 4.9 65.9 1.0 C A:GLY618 5.0 65.4 1.0 CA A:ASP376 5.0 65.8 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 8.5 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 8.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:70.5 occ:1.00 F2 A:MF42001 0.0 70.5 1.0 MG A:MG2002 1.9 66.0 1.0 MG A:MF42001 2.0 71.9 1.0 OD2 A:ASP376 2.6 64.8 1.0 OD1 A:ASP376 2.7 65.2 1.0 O A:THR378 2.9 64.7 1.0 CG A:ASP376 3.1 65.9 1.0 F4 A:MF42001 3.2 69.3 1.0 F1 A:MF42001 3.2 71.2 1.0 CB A:THR378 3.2 64.8 1.0 F3 A:MF42001 3.4 72.5 1.0 N A:THR378 3.5 64.5 1.0 O A:GLY220 3.5 67.5 1.0 CA A:THR378 3.6 64.8 1.0 C A:THR378 3.6 65.0 1.0 CA A:GLY220 3.7 67.4 1.0 OD2 A:ASP717 3.8 69.3 1.0 C A:GLY220 4.0 67.7 1.0 OG1 A:THR378 4.1 65.1 1.0 CG2 A:THR378 4.2 62.9 1.0 O A:THR219 4.5 67.7 1.0 C A:LYS377 4.5 64.7 1.0 CB A:ASP376 4.6 65.6 1.0 N A:LYS377 4.7 65.2 1.0 OE1 A:GLU221 4.7 70.9 1.0 OD1 A:ASN720 4.8 68.8 1.0 CG A:ASP717 4.9 68.4 1.0 N A:GLY220 4.9 67.5 1.0 ND2 A:ASN720 4.9 67.7 1.0 N A:GLY379 4.9 65.4 1.0 OD2 A:ASP721 5.0 70.6 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 8.5 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 8.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:72.5 occ:1.00 F3 A:MF42001 0.0 72.5 1.0 MG A:MF42001 2.0 71.9 1.0 OE1 A:GLU221 2.4 70.9 1.0 O A:THR219 2.6 67.7 1.0 CD A:GLU221 3.3 70.2 1.0 F1 A:MF42001 3.3 71.2 1.0 F4 A:MF42001 3.3 69.3 1.0 N A:ASP619 3.3 65.9 1.0 OG1 A:THR617 3.3 64.0 1.0 CG A:GLU221 3.4 69.6 1.0 F2 A:MF42001 3.4 70.5 1.0 N A:GLY618 3.7 64.3 1.0 C A:GLY220 3.7 67.7 1.0 C A:THR219 3.7 68.1 1.0 OG1 A:THR378 3.8 65.1 1.0 CB A:ASP619 3.8 66.4 1.0 C A:GLY618 3.8 65.4 1.0 CA A:GLY220 3.9 67.4 1.0 CA A:GLY618 3.9 64.8 1.0 CA A:ASP619 4.0 66.6 1.0 O A:GLY220 4.0 67.5 1.0 N A:GLU221 4.0 68.2 1.0 CB A:THR378 4.0 64.8 1.0 N A:GLY220 4.3 67.5 1.0 OE2 A:GLU221 4.4 71.7 1.0 OD2 A:ASP376 4.5 64.8 1.0 CB A:GLU221 4.5 69.2 1.0 CG A:ASP619 4.6 67.0 1.0 CB A:THR617 4.6 63.8 1.0 CA A:GLU221 4.6 69.0 1.0 O A:GLY618 4.6 65.9 1.0 C A:THR617 4.7 63.9 1.0 N A:THR378 4.9 64.5 1.0 CA A:THR219 4.9 68.4 1.0 CA A:THR617 4.9 63.9 1.0 CG2 A:THR378 5.0 62.9 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 8.5 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 8.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:69.3 occ:1.00 F4 A:MF42001 0.0 69.3 1.0 MG A:MF42001 2.0 71.9 1.0 OD2 A:ASP376 2.5 64.8 1.0 OG1 A:THR617 2.6 64.0 1.0 N A:LYS377 2.6 65.2 1.0 N A:THR378 2.8 64.5 1.0 CB A:THR617 3.0 63.8 1.0 CB A:LYS377 3.1 64.6 1.0 F2 A:MF42001 3.2 70.5 1.0 CA A:LYS377 3.2 64.7 1.0 F1 A:MF42001 3.2 71.2 1.0 F3 A:MF42001 3.3 72.5 1.0 CG A:ASP376 3.3 65.9 1.0 C A:LYS377 3.5 64.7 1.0 CA A:THR617 3.7 63.9 1.0 C A:ASP376 3.8 65.6 1.0 OD1 A:ASP376 3.9 65.2 1.0 OG1 A:THR378 3.9 65.1 1.0 CA A:THR378 4.0 64.8 1.0 CB A:THR378 4.0 64.8 1.0 CA A:ASP376 4.1 65.8 1.0 CG A:LYS377 4.2 64.2 1.0 N A:GLY618 4.3 64.3 1.0 CB A:ASP376 4.3 65.6 1.0 CG2 A:THR617 4.3 63.5 1.0 O A:VAL616 4.5 65.1 1.0 C A:THR617 4.5 63.9 1.0 OE1 A:GLU221 4.5 70.9 1.0 MG A:MG2002 4.6 66.0 1.0 CE A:LYS377 4.6 65.9 1.0 O A:LYS377 4.7 64.7 1.0 N A:THR617 4.8 64.3 1.0 NZ A:LYS698 4.8 67.5 1.0 O A:THR378 4.8 64.7 1.0 O A:ASP376 4.9 65.6 1.0 CD A:LYS377 4.9 64.6 1.0 C A:THR378 4.9 65.0 1.0 N A:ASP619 4.9 65.9 1.0 C A:VAL616 5.0 64.7 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