Fluorine in PDB 5aw4: Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min

The structure of Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min, PDB code: 5aw4 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)	14.96 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	219.821, 50.593, 162.535, 90.00, 104.42, 90.00
R / Rfree (%)	28.6 / 27.5

The structure of Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min also contains other interesting chemical elements:

Rubidium	(Rb)	3 atoms
Magnesium	(Mg)	2 atoms
Potassium	(K)	3 atoms

The binding sites of Fluorine atom in the Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min (pdb code 5aw4). 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: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min, PDB code: 5aw4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 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: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:71.9 occ:1.00 F1 A:MF42001 0.0 71.9 1.0 MG A:MF42001 2.0 72.5 1.0 OD1 A:ASP376 2.4 65.5 1.0 NZ A:LYS698 2.7 68.2 1.0 ND2 A:ASN720 2.9 68.4 1.0 N A:GLY618 3.1 65.0 1.0 F2 A:MF42001 3.2 71.2 1.0 F4 A:MF42001 3.2 70.0 1.0 F3 A:MF42001 3.3 73.1 1.0 O A:THR219 3.4 68.4 1.0 CE A:LYS698 3.6 68.8 1.0 CG A:ASP376 3.6 66.6 1.0 CA A:THR617 3.7 64.5 1.0 C A:THR617 3.9 64.6 1.0 OG1 A:THR617 3.9 64.7 1.0 CG A:ASN720 4.0 69.4 1.0 CA A:GLY618 4.0 65.5 1.0 OD1 A:ASN720 4.2 69.5 1.0 OD1 A:ASP721 4.3 72.0 1.0 CB A:THR617 4.3 64.5 1.0 OD2 A:ASP376 4.3 65.9 1.0 O A:VAL616 4.3 65.8 1.0 C A:THR219 4.3 68.8 1.0 CA A:GLY220 4.4 68.1 1.0 CB A:ASP376 4.6 66.3 1.0 MG A:MG2002 4.6 66.7 1.0 N A:GLY220 4.8 68.2 1.0 N A:THR617 4.8 65.0 1.0 CD A:LYS698 4.9 68.8 1.0 N A:ASP619 4.9 66.5 1.0 C A:GLY618 5.0 66.1 1.0 CA A:ASP376 5.0 66.5 1.0

Fluorine binding site 2 out of 4 in the Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 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: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:71.2 occ:1.00 F2 A:MF42001 0.0 71.2 1.0 MG A:MG2002 1.9 66.7 1.0 MG A:MF42001 2.0 72.5 1.0 OD1 A:ASP376 2.6 65.5 1.0 OD2 A:ASP376 2.7 65.9 1.0 O A:THR378 2.9 65.4 1.0 CG A:ASP376 3.1 66.6 1.0 F4 A:MF42001 3.2 70.0 1.0 F1 A:MF42001 3.2 71.9 1.0 CB A:THR378 3.2 65.5 1.0 F3 A:MF42001 3.4 73.1 1.0 N A:THR378 3.5 65.2 1.0 O A:GLY220 3.5 68.2 1.0 CA A:THR378 3.6 65.4 1.0 C A:THR378 3.6 65.7 1.0 CA A:GLY220 3.7 68.1 1.0 OD1 A:ASP717 3.8 70.0 1.0 C A:GLY220 4.0 68.4 1.0 OG1 A:THR378 4.1 65.8 1.0 CG2 A:THR378 4.2 63.6 1.0 C A:LYS377 4.5 65.3 1.0 O A:THR219 4.5 68.4 1.0 CB A:ASP376 4.6 66.3 1.0 N A:LYS377 4.6 65.8 1.0 OE1 A:GLU221 4.7 71.5 1.0 OD1 A:ASN720 4.8 69.5 1.0 CG A:ASP717 4.9 69.1 1.0 N A:GLY220 4.9 68.2 1.0 N A:GLY379 4.9 66.0 1.0 ND2 A:ASN720 4.9 68.4 1.0 OD2 A:ASP721 5.0 71.3 1.0

Fluorine binding site 3 out of 4 in the Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 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: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:73.1 occ:1.00 F3 A:MF42001 0.0 73.1 1.0 MG A:MF42001 2.0 72.5 1.0 OE1 A:GLU221 2.4 71.5 1.0 O A:THR219 2.6 68.4 1.0 CD A:GLU221 3.3 70.8 1.0 F1 A:MF42001 3.3 71.9 1.0 F4 A:MF42001 3.3 70.0 1.0 N A:ASP619 3.3 66.5 1.0 OG1 A:THR617 3.3 64.7 1.0 CG A:GLU221 3.4 70.3 1.0 F2 A:MF42001 3.4 71.2 1.0 N A:GLY618 3.7 65.0 1.0 C A:GLY220 3.7 68.4 1.0 C A:THR219 3.7 68.8 1.0 OG1 A:THR378 3.8 65.8 1.0 CB A:ASP619 3.8 67.0 1.0 C A:GLY618 3.8 66.1 1.0 CA A:GLY220 3.9 68.1 1.0 CA A:GLY618 3.9 65.5 1.0 CA A:ASP619 4.0 67.2 1.0 O A:GLY220 4.0 68.2 1.0 N A:GLU221 4.0 68.9 1.0 CB A:THR378 4.0 65.5 1.0 N A:GLY220 4.3 68.2 1.0 OE2 A:GLU221 4.4 72.4 1.0 OD1 A:ASP376 4.5 65.5 1.0 CB A:GLU221 4.5 69.8 1.0 CG A:ASP619 4.6 67.7 1.0 CB A:THR617 4.6 64.5 1.0 CA A:GLU221 4.6 69.7 1.0 O A:GLY618 4.6 66.6 1.0 C A:THR617 4.7 64.6 1.0 N A:THR378 4.9 65.2 1.0 CA A:THR219 4.9 69.1 1.0 CA A:THR617 4.9 64.5 1.0 CG2 A:THR378 5.0 63.6 1.0

Fluorine binding site 4 out of 4 in the Kinetics By X-Ray Crystallography: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 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: Rb+-Substitution of Bound K+ in the E2.MGF42-.2K+ Crystal After 1.5 Min within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:70.0 occ:1.00 F4 A:MF42001 0.0 70.0 1.0 MG A:MF42001 2.0 72.5 1.0 OD1 A:ASP376 2.5 65.5 1.0 OG1 A:THR617 2.6 64.7 1.0 N A:LYS377 2.6 65.8 1.0 N A:THR378 2.8 65.2 1.0 CB A:THR617 3.0 64.5 1.0 CB A:LYS377 3.1 65.2 1.0 F2 A:MF42001 3.2 71.2 1.0 CA A:LYS377 3.2 65.4 1.0 F1 A:MF42001 3.2 71.9 1.0 F3 A:MF42001 3.3 73.1 1.0 CG A:ASP376 3.3 66.6 1.0 C A:LYS377 3.5 65.3 1.0 CA A:THR617 3.7 64.5 1.0 C A:ASP376 3.8 66.3 1.0 OD2 A:ASP376 3.9 65.9 1.0 OG1 A:THR378 3.9 65.8 1.0 CA A:THR378 4.0 65.4 1.0 CB A:THR378 4.0 65.5 1.0 CA A:ASP376 4.1 66.5 1.0 CG A:LYS377 4.2 64.8 1.0 N A:GLY618 4.3 65.0 1.0 CB A:ASP376 4.3 66.3 1.0 CG2 A:THR617 4.3 64.2 1.0 O A:VAL616 4.5 65.8 1.0 C A:THR617 4.5 64.6 1.0 OE1 A:GLU221 4.5 71.5 1.0 MG A:MG2002 4.6 66.7 1.0 CE A:LYS377 4.6 66.6 1.0 O A:LYS377 4.7 65.3 1.0 N A:THR617 4.8 65.0 1.0 NZ A:LYS698 4.8 68.2 1.0 O A:THR378 4.8 65.4 1.0 O A:ASP376 4.9 66.3 1.0 CD A:LYS377 4.9 65.2 1.0 C A:THR378 4.9 65.7 1.0 N A:ASP619 4.9 66.5 1.0 C A:VAL616 5.0 65.4 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