Fluorine in PDB 1t5t: Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form

All present enzymatic activity of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form:
3.6.3.8;

The structure of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form, PDB code: 1t5t was solved by T.L.-M.Sorensen, J.V.Moller, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.477, 75.617, 151.651, 90.00, 108.82, 90.00
R / Rfree (%)	24.6 / 29.3

The structure of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Aluminium	(Al)	1 atom
Potassium	(K)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form (pdb code 1t5t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form, PDB code: 1t5t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:40.0 occ:1.00 F1 A:ALF1002 0.0 40.0 1.0 AL A:ALF1002 1.8 44.1 1.0 F4 A:ALF1002 2.5 39.6 1.0 F3 A:ALF1002 2.6 39.2 1.0 ND2 A:ASN706 2.7 48.4 1.0 MG A:MG1007 2.7 66.8 1.0 O A:HOH1047 2.8 37.1 1.0 O A:HOH1049 3.0 42.7 1.0 OD1 A:ASP351 3.0 47.7 1.0 O3B A:ADP1001 3.0 45.8 1.0 OD1 A:ASN706 3.2 48.5 1.0 O3A A:ADP1001 3.3 44.7 1.0 MG A:MG1005 3.3 39.7 1.0 CG A:ASN706 3.3 46.7 1.0 O1A A:ADP1001 3.4 42.1 1.0 NZ A:LYS684 3.5 36.8 1.0 PB A:ADP1001 3.5 47.8 1.0 O A:HOH1008 3.5 60.8 1.0 F2 A:ALF1002 3.6 41.8 1.0 O2B A:ADP1001 3.6 47.4 1.0 CG A:ASP351 3.8 47.1 1.0 PA A:ADP1001 3.8 46.7 1.0 OD2 A:ASP351 3.9 41.9 1.0 OD1 A:ASP707 4.5 49.8 1.0 O2A A:ADP1001 4.6 47.9 1.0 N A:GLY626 4.8 45.5 1.0 CB A:ASN706 4.8 47.5 1.0 OD2 A:ASP707 4.9 46.6 1.0 CE A:LYS684 4.9 39.5 1.0 OD2 A:ASP703 4.9 53.4 1.0 OG1 A:THR353 4.9 47.5 1.0 O1B A:ADP1001 4.9 45.4 1.0

Fluorine binding site 2 out of 4 in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:41.8 occ:1.00 F2 A:ALF1002 0.0 41.8 1.0 AL A:ALF1002 1.8 44.1 1.0 F4 A:ALF1002 2.4 39.6 1.0 O3B A:ADP1001 2.4 45.8 1.0 OG1 A:THR625 2.5 47.5 1.0 OD1 A:ASP351 2.5 47.7 1.0 F3 A:ALF1002 2.6 39.2 1.0 N A:THR353 2.9 47.8 1.0 N A:LYS352 3.0 48.4 1.0 CB A:THR625 3.0 45.8 1.0 OG1 A:THR353 3.2 47.5 1.0 CG A:ASP351 3.3 47.1 1.0 CB A:LYS352 3.4 48.6 1.0 CA A:THR625 3.5 45.9 1.0 CA A:LYS352 3.5 48.5 1.0 F1 A:ALF1002 3.6 40.0 1.0 OD2 A:ASP351 3.7 41.9 1.0 C A:LYS352 3.7 48.0 1.0 CB A:THR353 3.9 47.6 1.0 PB A:ADP1001 3.9 47.8 1.0 CA A:THR353 3.9 47.8 1.0 N A:GLY626 4.1 45.5 1.0 C A:ASP351 4.1 48.4 1.0 CE A:LYS352 4.2 50.1 1.0 O A:ILE624 4.2 46.5 1.0 C A:THR625 4.3 45.4 1.0 MG A:MG1005 4.4 39.7 1.0 CA A:ASP351 4.4 48.5 1.0 CG2 A:THR625 4.4 45.9 1.0 CG A:LYS352 4.4 49.7 1.0 NZ A:LYS684 4.4 36.8 1.0 O3A A:ADP1001 4.4 44.7 1.0 CB A:ASP351 4.5 48.0 1.0 N A:THR625 4.6 46.0 1.0 O1B A:ADP1001 4.7 45.4 1.0 O A:THR353 4.7 47.5 1.0 C A:ILE624 4.8 46.0 1.0 CD A:LYS352 4.8 51.3 1.0 O2B A:ADP1001 4.8 47.4 1.0 NZ A:LYS352 4.8 50.6 1.0 C A:THR353 4.8 47.9 1.0 O A:LYS352 4.9 47.2 1.0

Fluorine binding site 3 out of 4 in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:39.2 occ:1.00 F3 A:ALF1002 0.0 39.2 1.0 AL A:ALF1002 1.8 44.1 1.0 MG A:MG1005 1.9 39.7 1.0 OD2 A:ASP351 2.4 41.9 1.0 F1 A:ALF1002 2.6 40.0 1.0 F2 A:ALF1002 2.6 41.8 1.0 O A:HOH1008 2.6 60.8 1.0 OD1 A:ASP351 2.6 47.7 1.0 O A:THR353 2.7 47.5 1.0 O3B A:ADP1001 2.8 45.8 1.0 CB A:THR353 2.9 47.6 1.0 CG A:ASP351 2.9 47.1 1.0 N A:THR353 2.9 47.8 1.0 CA A:THR353 3.2 47.8 1.0 O A:HOH1047 3.2 37.1 1.0 OG1 A:THR353 3.2 47.5 1.0 C A:THR353 3.3 47.9 1.0 F4 A:ALF1002 3.6 39.6 1.0 MG A:MG1007 3.6 66.8 1.0 OD2 A:ASP703 3.7 53.4 1.0 PB A:ADP1001 4.0 47.8 1.0 O2B A:ADP1001 4.0 47.4 1.0 C A:LYS352 4.0 48.0 1.0 N A:LYS352 4.2 48.4 1.0 CG2 A:THR353 4.3 45.5 1.0 CB A:ASP351 4.4 48.0 1.0 O A:HOH1049 4.5 42.7 1.0 OD1 A:ASP703 4.6 53.6 1.0 N A:GLY354 4.6 48.6 1.0 CA A:LYS352 4.6 48.5 1.0 CG A:ASP703 4.7 51.2 1.0 O3A A:ADP1001 4.7 44.7 1.0 OG1 A:THR625 4.9 47.5 1.0 O A:LYS352 4.9 47.2 1.0 NZ A:LYS684 5.0 36.8 1.0 C A:ASP351 5.0 48.4 1.0

Fluorine binding site 4 out of 4 in the Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the (Sr)CA2+-Atpase CA2-E1-Adp:ALF4- Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:39.6 occ:1.00 F4 A:ALF1002 0.0 39.6 1.0 AL A:ALF1002 1.8 44.1 1.0 F2 A:ALF1002 2.4 41.8 1.0 F1 A:ALF1002 2.5 40.0 1.0 N A:GLY626 2.6 45.5 1.0 O3B A:ADP1001 2.7 45.8 1.0 OD1 A:ASP351 2.7 47.7 1.0 NZ A:LYS684 2.8 36.8 1.0 CA A:THR625 3.0 45.9 1.0 O3A A:ADP1001 3.1 44.7 1.0 OG1 A:THR625 3.2 47.5 1.0 C A:THR625 3.3 45.4 1.0 PB A:ADP1001 3.5 47.8 1.0 F3 A:ALF1002 3.6 39.2 1.0 CB A:THR625 3.6 45.8 1.0 CE A:LYS684 3.7 39.5 1.0 ND2 A:ASN706 3.7 48.4 1.0 CA A:GLY626 3.8 45.0 1.0 O A:ILE624 3.9 46.5 1.0 CG A:ASP351 4.0 47.1 1.0 N A:THR625 4.2 46.0 1.0 PA A:ADP1001 4.4 46.7 1.0 O A:THR625 4.5 46.0 1.0 O1B A:ADP1001 4.5 45.4 1.0 C A:ILE624 4.5 46.0 1.0 O2B A:ADP1001 4.6 47.4 1.0 OD2 A:ASP351 4.6 41.9 1.0 N A:ASP627 4.6 44.2 1.0 O2A A:ADP1001 4.6 47.9 1.0 N A:LYS352 4.7 48.4 1.0 C A:GLY626 4.8 44.6 1.0 CG A:ASN706 4.8 46.7 1.0 O A:HOH1047 4.8 37.1 1.0 MG A:MG1007 4.8 66.8 1.0 O1A A:ADP1001 4.8 42.1 1.0 OG1 A:THR353 4.9 47.5 1.0 CG2 A:THR625 5.0 45.9 1.0 CB A:ASP351 5.0 48.0 1.0

T.L.Sorensen, J.V.Moller, P.Nissen. Phosphoryl Transfer and Calcium Ion Occlusion in the Calcium Pump. Science V. 304 1672 2004.
ISSN: ISSN 0036-8075
PubMed: 15192230
DOI: 10.1126/SCIENCE.1099366