Fluorine in PDB 7py4: Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State

All present enzymatic activity of Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State:
7.6.2.1;

The structure of Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State (pdb code 7py4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State, PDB code: 7py4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:42.0 occ:1.00 F1 A:BEF1302 0.0 42.0 1.0 BE A:BEF1302 1.5 42.0 1.0 OD1 A:ASP454 2.2 41.1 1.0 F3 A:BEF1302 2.5 42.0 1.0 F2 A:BEF1302 2.6 42.0 1.0 OG1 A:THR732 2.7 43.5 1.0 CG A:ASP454 3.1 41.1 1.0 N A:THR456 3.2 45.9 1.0 OD2 A:ASP454 3.4 41.1 1.0 CB A:THR732 3.5 43.5 1.0 N A:LYS455 3.6 43.1 1.0 N A:GLY733 3.6 41.3 1.0 CA A:GLY233 3.6 47.2 1.0 CA A:THR732 3.7 43.5 1.0 CB A:THR456 3.7 45.9 1.0 OG1 A:THR456 3.9 45.9 1.0 CB A:LYS455 4.0 43.1 1.0 CA A:THR456 4.1 45.9 1.0 CA A:LYS455 4.1 43.1 1.0 C A:LYS455 4.1 43.1 1.0 C A:THR732 4.2 43.5 1.0 N A:GLY233 4.3 47.2 1.0 MG A:MG1301 4.5 41.6 1.0 CB A:ASP454 4.5 41.1 1.0 O A:THR456 4.5 45.9 1.0 N A:ASP734 4.6 47.4 1.0 O A:GLY233 4.6 47.2 1.0 C A:ASP454 4.6 41.1 1.0 C A:GLY233 4.7 47.2 1.0 CA A:GLY733 4.7 41.3 1.0 CA A:ASP454 4.8 41.1 1.0 C A:THR456 4.8 45.9 1.0 CB A:ASP734 4.8 47.4 1.0 CG2 A:THR732 4.9 43.5 1.0 O A:LEU731 4.9 39.8 1.0 NZ A:LYS873 4.9 41.6 1.0 CE A:LYS455 4.9 43.1 1.0 N A:THR732 5.0 43.5 1.0 ND2 A:ASN896 5.0 46.5 1.0

Fluorine binding site 2 out of 3 in the Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:42.0 occ:1.00 F2 A:BEF1302 0.0 42.0 1.0 BE A:BEF1302 1.6 42.0 1.0 ND2 A:ASN896 2.5 46.5 1.0 F3 A:BEF1302 2.5 42.0 1.0 F1 A:BEF1302 2.6 42.0 1.0 NZ A:LYS873 2.9 41.6 1.0 OD1 A:ASP454 2.9 41.1 1.0 N A:GLY733 3.3 41.3 1.0 OD2 A:ASP454 3.5 41.1 1.0 CG A:ASP454 3.5 41.1 1.0 CG A:ASN896 3.6 46.5 1.0 N A:GLY233 3.7 47.2 1.0 CA A:GLY233 3.9 47.2 1.0 CE A:LYS873 4.0 41.6 1.0 OD1 A:ASN896 4.1 46.5 1.0 CA A:GLY733 4.1 41.3 1.0 CA A:THR732 4.1 43.5 1.0 C A:THR732 4.2 43.5 1.0 OD1 A:ASP897 4.2 44.7 1.0 OG1 A:THR732 4.4 43.5 1.0 OD2 A:ASP897 4.4 44.7 1.0 C A:ASP232 4.6 52.0 1.0 O A:LEU731 4.7 39.8 1.0 MG A:MG1301 4.7 41.6 1.0 CG A:ASP897 4.7 44.7 1.0 CB A:ASP454 4.8 41.1 1.0 CB A:THR732 4.8 43.5 1.0 CB A:ASN896 4.9 46.5 1.0 CA A:ASP232 4.9 52.0 1.0 C A:GLY733 4.9 41.3 1.0

Fluorine binding site 3 out of 3 in the Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cryo-Em Structure of ATP8B1-CDC50A in E2P Autoinhibited State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:42.0 occ:1.00 F3 A:BEF1302 0.0 42.0 1.0 BE A:BEF1302 1.5 42.0 1.0 OD2 A:ASP454 1.6 41.1 1.0 MG A:MG1301 2.2 41.6 1.0 CG A:ASP454 2.4 41.1 1.0 OD1 A:ASP454 2.5 41.1 1.0 F2 A:BEF1302 2.5 42.0 1.0 F1 A:BEF1302 2.5 42.0 1.0 O A:THR456 3.3 45.9 1.0 OD2 A:ASP897 3.7 44.7 1.0 CB A:ASP454 3.8 41.1 1.0 N A:THR456 4.0 45.9 1.0 ND2 A:ASN896 4.0 46.5 1.0 CA A:GLY233 4.0 47.2 1.0 CB A:THR456 4.1 45.9 1.0 C A:THR456 4.2 45.9 1.0 OD1 A:ASP893 4.2 46.6 1.0 CA A:THR456 4.3 45.9 1.0 OD1 A:ASN896 4.3 46.5 1.0 N A:GLY233 4.5 47.2 1.0 N A:LYS455 4.5 43.1 1.0 O A:ALA229 4.5 50.9 1.0 CG A:ASP897 4.6 44.7 1.0 CG A:ASN896 4.6 46.5 1.0 NZ A:LYS873 4.7 41.6 1.0 OD1 A:ASP897 4.7 44.7 1.0 CA A:ASP454 4.9 41.1 1.0 O A:ASP893 4.9 46.6 1.0 C A:LYS455 4.9 43.1 1.0 CG2 A:THR456 4.9 45.9 1.0 OG1 A:THR456 5.0 45.9 1.0

T.Dieudonne, S.A.Herrera, M.J.Laursen, M.Lejeune, C.Stock, K.Slimani, C.Jaxel, J.A.Lyons, C.Montigny, T.G.Pomorski, P.Nissen, G.Lenoir. Autoinhibition and Regulation By Phosphoinositides of ATP8B1, A Human Lipid Flippase Associated with Intrahepatic Cholestatic Disorders. Elife V. 11 2022.
ISSN: ESSN 2050-084X
PubMed: 35416773
DOI: 10.7554/ELIFE.75272