Fluorine in PDB 5a3r: Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp

All present enzymatic activity of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp:
3.6.3.8;

The structure of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp, PDB code: 5a3r was solved by J.D.Clausen, M.Bublitz, B.Arnou, C.Olesen, J.P.Andersen, J.V.Moller, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.48 / 3.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.530, 114.967, 227.699, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.7

The structure of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Potassium	(K)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp (pdb code 5a3r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp, PDB code: 5a3r:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:52.5 occ:1.00 F1 A:BFD351 0.0 52.5 1.0 BE A:BFD351 1.5 65.4 1.0 F3 A:BFD351 2.5 61.6 1.0 OD1 A:BFD351 2.5 76.0 1.0 F2 A:BFD351 2.5 67.0 1.0 N A:THR353 2.6 61.3 1.0 OG1 A:THR625 2.7 56.1 1.0 N A:LYS352 3.1 64.4 1.0 CB A:LYS352 3.3 49.6 1.0 CA A:LYS352 3.4 53.5 1.0 C A:LYS352 3.4 64.5 1.0 OG1 A:THR353 3.4 49.5 1.0 CG A:BFD351 3.4 78.2 1.0 CB A:THR625 3.4 58.0 1.0 CB A:THR353 3.5 49.9 1.0 CA A:THR353 3.5 67.1 1.0 CA A:THR625 3.8 59.7 1.0 OD2 A:BFD351 3.8 0.3 1.0 O A:GLY182 3.8 56.9 1.0 O A:THR353 4.0 63.7 1.0 MG A:MG1009 4.0 0.1 1.0 N A:GLY626 4.1 49.9 1.0 CA A:GLY182 4.1 55.5 1.0 C A:BFD351 4.2 62.3 1.0 C A:THR353 4.2 62.5 1.0 C A:GLY182 4.4 55.2 1.0 C A:THR625 4.5 61.3 1.0 CG A:LYS352 4.5 54.0 1.0 O A:LYS352 4.5 69.7 1.0 CE A:LYS352 4.6 49.1 1.0 CB A:BFD351 4.6 58.6 1.0 CA A:BFD351 4.7 53.0 1.0 O A:ILE624 4.7 63.9 1.0 CG2 A:THR625 4.8 65.7 1.0 N A:ASP627 4.8 53.5 1.0 NZ A:LYS352 4.8 53.1 1.0 O A:HOH2001 4.9 45.9 1.0 N A:THR625 4.9 68.6 1.0 NZ A:LYS684 4.9 53.4 1.0 O A:HOH2002 5.0 0.3 1.0 CB A:ASP627 5.0 50.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:67.0 occ:1.00 F2 A:BFD351 0.0 67.0 1.0 BE A:BFD351 1.5 65.4 1.0 F1 A:BFD351 2.5 52.5 1.0 OD1 A:BFD351 2.5 76.0 1.0 F3 A:BFD351 2.5 61.6 1.0 N A:GLY626 3.0 49.9 1.0 NZ A:LYS684 3.2 53.4 1.0 ND2 A:ASN706 3.2 60.2 1.0 CA A:GLY182 3.4 55.5 1.0 CG A:BFD351 3.6 78.2 1.0 CA A:THR625 3.6 59.7 1.0 OG1 A:THR625 3.7 56.1 1.0 C A:THR625 3.7 61.3 1.0 CA A:GLY626 3.9 51.0 1.0 O A:HOH2002 3.9 0.3 1.0 CE A:LYS684 4.1 61.3 1.0 N A:GLY182 4.1 54.3 1.0 MG A:MG1009 4.1 0.1 1.0 O A:THR181 4.2 81.2 1.0 CB A:THR625 4.2 58.0 1.0 OD2 A:BFD351 4.2 0.3 1.0 CG A:ASN706 4.3 60.6 1.0 O A:GLY182 4.3 56.9 1.0 C A:GLY182 4.3 55.2 1.0 O A:ILE624 4.3 63.9 1.0 C A:THR181 4.4 60.8 1.0 OD1 A:ASN706 4.5 56.2 1.0 N A:ASP627 4.6 53.5 1.0 OD1 A:ASP707 4.7 79.4 1.0 C A:GLY626 4.7 58.4 1.0 N A:LYS352 4.7 64.4 1.0 CB A:BFD351 4.8 58.6 1.0 N A:THR625 4.8 68.6 1.0 O A:THR625 4.9 50.4 1.0 N A:THR353 4.9 61.3 1.0 O A:HOH2001 5.0 45.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the (Sr) Calcium Atpase E2.BEF3- Complex Bound to Tnp-Amppcp within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:61.6 occ:1.00 F3 A:BFD351 0.0 61.6 1.0 BE A:BFD351 1.5 65.4 1.0 MG A:MG1009 2.1 0.1 1.0 F1 A:BFD351 2.5 52.5 1.0 F2 A:BFD351 2.5 67.0 1.0 OD1 A:BFD351 2.6 76.0 1.0 O A:HOH2001 2.7 45.9 1.0 O A:HOH2002 2.7 0.3 1.0 O A:THR353 2.7 63.7 1.0 OD2 A:BFD351 2.8 0.3 1.0 CG A:BFD351 3.0 78.2 1.0 CA A:GLY182 3.2 55.5 1.0 CB A:THR353 3.5 49.9 1.0 C A:THR353 3.6 62.5 1.0 N A:THR353 3.6 61.3 1.0 CA A:THR353 3.8 67.1 1.0 OD1 A:ASP703 4.1 73.1 1.0 C A:GLY182 4.1 55.2 1.0 O A:GLY182 4.1 56.9 1.0 N A:GLY182 4.2 54.3 1.0 OG1 A:THR353 4.2 49.5 1.0 O A:SER178 4.2 53.2 1.0 ND2 A:ASN706 4.4 60.2 1.0 C A:LYS352 4.5 64.5 1.0 N A:LYS352 4.5 64.4 1.0 CB A:BFD351 4.6 58.6 1.0 OD2 A:ASP707 4.6 91.6 1.0 OD1 A:ASN706 4.6 56.2 1.0 CG2 A:THR353 4.7 51.1 1.0 NZ A:LYS684 4.8 53.4 1.0 N A:GLY354 4.9 50.9 1.0 OG1 A:THR625 4.9 56.1 1.0

J.D.Clausen, M.Bublitz, B.Arnou, C.Olesen, J.P.Andersen, J.V.Moller, P.Nissen. Crystal Structure of the Vanadate-Inhibited Ca(2+)-Atpase. Structure V. 24 617 2016.
ISSN: ISSN 0969-2126
PubMed: 27050689
DOI: 10.1016/J.STR.2016.02.018