Fluorine in PDB 6zhg: CA2+-Atpase From Listeria Monocytogenes in Complex with Alf

The structure of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf, PDB code: 6zhg was solved by S.Basse Hansen, M.Dyla, C.Neumann, E.M.H.Quistgaard, J.Lauwring Andersen, M.Kjaergaard, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.47 / 4.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	181.272, 69.213, 124.258, 90, 90, 90
R / Rfree (%)	30.9 / 32.7

The structure of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf also contains other interesting chemical elements:

Aluminium	(Al)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf (pdb code 6zhg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf, PDB code: 6zhg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:153.7 occ:1.00 F1 A:ALF901 0.0 153.7 1.0 AL A:ALF901 1.8 151.8 1.0 OD1 A:ASP334 2.3 145.8 1.0 N A:THR336 2.4 153.4 1.0 F3 A:ALF901 2.5 153.0 1.0 F4 A:ALF901 2.6 150.8 1.0 OG1 A:THR336 2.6 153.7 1.0 OD2 A:ASP334 2.6 144.5 1.0 O A:THR336 2.7 150.0 1.0 CG A:ASP334 2.7 144.8 1.0 CA A:THR336 3.1 153.4 1.0 C A:THR336 3.3 151.3 1.0 O A:HOH1003 3.3 155.1 1.0 N A:LYS335 3.4 153.9 1.0 OG1 A:THR549 3.4 153.4 1.0 CB A:THR336 3.4 154.6 1.0 C A:LYS335 3.5 155.7 1.0 F2 A:ALF901 3.6 150.1 1.0 MG A:MG902 3.7 148.1 1.0 CA A:LYS335 3.8 155.8 1.0 C A:ASP334 3.9 147.2 1.0 CB A:ASP334 4.0 143.9 1.0 CB A:LYS335 4.2 157.7 1.0 CG2 A:THR336 4.2 156.9 1.0 CA A:ASP334 4.3 145.4 1.0 CB A:THR549 4.5 153.6 1.0 O A:LYS335 4.6 156.2 1.0 N A:GLY337 4.6 147.2 1.0 O A:ASP334 4.6 147.0 1.0

Fluorine binding site 2 out of 4 in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:150.1 occ:1.00 F2 A:ALF901 0.0 150.1 1.0 AL A:ALF901 1.8 151.8 1.0 ND2 A:ASN626 2.3 151.2 1.0 F3 A:ALF901 2.5 153.0 1.0 F4 A:ALF901 2.5 150.8 1.0 OD1 A:ASP334 2.6 145.8 1.0 NZ A:LYS604 2.7 150.4 1.0 OD1 A:ASN626 2.9 148.4 1.0 CG A:ASN626 2.9 149.4 1.0 CG A:ASP334 3.2 144.8 1.0 OD2 A:ASP334 3.3 144.5 1.0 O A:HOH1003 3.4 155.1 1.0 OD2 A:ASP627 3.5 148.8 1.0 O A:THR165 3.5 153.6 1.0 O A:HOH1001 3.6 146.6 1.0 F1 A:ALF901 3.6 153.7 1.0 CG A:ASP627 3.9 148.1 1.0 MG A:MG902 3.9 148.1 1.0 OD1 A:ASP627 4.0 149.0 1.0 CE A:LYS604 4.1 151.1 1.0 CA A:GLY166 4.1 158.2 1.0 OD1 A:ASP623 4.3 141.1 1.0 CB A:ASN626 4.4 148.8 1.0 C A:THR165 4.4 153.3 1.0 CB A:ASP334 4.4 143.9 1.0 N A:GLY166 4.7 158.5 1.0 O A:THR336 4.8 150.0 1.0 N A:ASP627 4.8 146.7 1.0 C A:GLY166 5.0 159.9 1.0

Fluorine binding site 3 out of 4 in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:153.0 occ:1.00 F3 A:ALF901 0.0 153.0 1.0 OD1 A:ASP334 1.8 145.8 1.0 AL A:ALF901 1.8 151.8 1.0 F1 A:ALF901 2.5 153.7 1.0 F2 A:ALF901 2.5 150.1 1.0 OG1 A:THR549 2.6 153.4 1.0 O A:HOH1003 2.9 155.1 1.0 CG A:ASP334 3.0 144.8 1.0 CA A:THR549 3.2 152.2 1.0 N A:GLY550 3.3 159.1 1.0 CB A:THR549 3.3 153.6 1.0 NZ A:LYS604 3.4 150.4 1.0 F4 A:ALF901 3.6 150.8 1.0 OD2 A:ASP334 3.7 144.5 1.0 C A:THR549 3.7 153.2 1.0 N A:LYS335 4.0 153.9 1.0 CE A:LYS604 4.1 151.1 1.0 CB A:ASP334 4.1 143.9 1.0 ND2 A:ASN626 4.1 151.2 1.0 O A:ILE548 4.2 144.2 1.0 CA A:ASP334 4.3 145.4 1.0 CA A:GLY550 4.4 159.9 1.0 N A:THR549 4.5 152.1 1.0 O A:THR165 4.6 153.6 1.0 C A:ASP334 4.6 147.2 1.0 N A:THR336 4.7 153.4 1.0 CG2 A:THR549 4.7 155.9 1.0 OG1 A:THR336 4.8 153.7 1.0 C A:ILE548 4.8 145.8 1.0 OD1 A:ASP627 4.9 149.0 1.0 O A:THR336 4.9 150.0 1.0 OD2 A:ASP627 4.9 148.8 1.0 O A:THR549 4.9 154.1 1.0

Fluorine binding site 4 out of 4 in the CA2+-Atpase From Listeria Monocytogenes in Complex with Alf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CA2+-Atpase From Listeria Monocytogenes in Complex with Alf within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:150.8 occ:1.00 F4 A:ALF901 0.0 150.8 1.0 MG A:MG902 1.7 148.1 1.0 AL A:ALF901 1.8 151.8 1.0 OD2 A:ASP334 2.1 144.5 1.0 O A:HOH1001 2.5 146.6 1.0 O A:THR336 2.5 150.0 1.0 F2 A:ALF901 2.5 150.1 1.0 F1 A:ALF901 2.6 153.7 1.0 CG A:ASP334 2.9 144.8 1.0 OD1 A:ASP334 3.0 145.8 1.0 OD1 A:ASP623 3.1 141.1 1.0 O A:HOH1002 3.1 149.9 1.0 OG1 A:THR336 3.6 153.7 1.0 F3 A:ALF901 3.6 153.0 1.0 C A:THR336 3.6 151.3 1.0 O A:GLY166 3.8 159.7 1.0 O A:HOH1003 3.8 155.1 1.0 CA A:GLY166 3.9 158.2 1.0 CG A:ASP623 3.9 140.8 1.0 OD2 A:ASP623 3.9 142.0 1.0 C A:GLY166 4.1 159.9 1.0 OD2 A:ASP627 4.2 148.8 1.0 CB A:ASP334 4.3 143.9 1.0 N A:THR336 4.4 153.4 1.0 OD1 A:ASN626 4.4 148.4 1.0 CA A:THR336 4.4 153.4 1.0 ND2 A:ASN626 4.4 151.2 1.0 CB A:THR336 4.6 154.6 1.0 N A:GLY337 4.6 147.2 1.0 O A:THR165 4.8 153.6 1.0 CA A:GLY337 4.8 145.3 1.0 CG A:ASN626 4.9 149.4 1.0

S.Basse Hansen, M.Dyla, C.Neumann, E.Meldgaard Hoegh Quistgaard, J.Lauwring Andersen, M.Kjaergaard, P.Nissen. The Crystal Structure of the Ca 2+ -Atpase 1 From Listeria Monocytogenes Reveals A Pump Primed For Dephosphorylation. J.Mol.Biol. 67015 2021.
ISSN: ESSN 1089-8638
PubMed: 33933469
DOI: 10.1016/J.JMB.2021.167015