Fluorine in PDB 8ox5: Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation

All present enzymatic activity of Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation:
7.6.2.1;

The structure of Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation (pdb code 8ox5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation, PDB code: 8ox5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation


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 E1P-Adp Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:43.9 occ:1.00 F1 A:ALF1202 0.0 43.9 1.0 AL A:ALF1202 1.8 43.9 1.0 MG A:MG1203 1.9 34.1 1.0 OD1 A:ASP454 1.9 33.1 1.0 CG A:ASP454 2.1 33.1 1.0 OD2 A:ASP454 2.3 33.1 1.0 F3 A:ALF1202 2.5 43.9 1.0 F4 A:ALF1202 2.5 43.9 1.0 O1B A:ADP1201 2.7 54.1 1.0 N A:THR456 3.0 36.7 1.0 O A:ASP454 3.0 33.1 1.0 CB A:THR456 3.0 36.7 1.0 O A:THR456 3.0 36.7 1.0 CB A:ASP454 3.2 33.1 1.0 CA A:THR456 3.3 36.7 1.0 C A:ASP454 3.4 33.1 1.0 F2 A:ALF1202 3.6 43.9 1.0 C A:THR456 3.6 36.7 1.0 OG1 A:THR456 3.6 36.7 1.0 OD1 A:ASP893 3.8 28.5 1.0 CA A:ASP454 3.9 33.1 1.0 OE2 A:GLU914 4.0 35.5 1.0 C A:LYS455 4.1 37.2 1.0 N A:LYS455 4.1 37.2 1.0 PB A:ADP1201 4.1 54.1 1.0 CG2 A:THR456 4.2 36.7 1.0 O1A A:ADP1201 4.3 54.1 1.0 OG1 A:THR732 4.6 42.7 1.0 CA A:LYS455 4.6 37.2 1.0 O3B A:ADP1201 4.6 54.1 1.0 O2B A:ADP1201 4.7 54.1 1.0 CB A:ASP893 4.8 28.5 1.0 CG A:ASP893 4.8 28.5 1.0 ND2 A:ASN896 4.8 36.3 1.0 OD2 A:ASP897 4.9 30.3 1.0 N A:GLY457 4.9 29.7 1.0 CD A:GLU914 5.0 35.5 1.0

Fluorine binding site 2 out of 4 in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation


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 E1P-Adp Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:43.9 occ:1.00 F2 A:ALF1202 0.0 43.9 1.0 AL A:ALF1202 1.8 43.9 1.0 ND2 A:ASN896 2.1 36.3 1.0 F3 A:ALF1202 2.6 43.9 1.0 F4 A:ALF1202 2.6 43.9 1.0 O1A A:ADP1201 2.7 54.1 1.0 O1B A:ADP1201 2.8 54.1 1.0 OD1 A:ASP454 3.0 33.1 1.0 CG A:ASN896 3.3 36.3 1.0 O2A A:ADP1201 3.4 54.1 1.0 PA A:ADP1201 3.4 54.1 1.0 PB A:ADP1201 3.6 54.1 1.0 F1 A:ALF1202 3.6 43.9 1.0 OD2 A:ASP454 3.6 33.1 1.0 O2B A:ADP1201 3.7 54.1 1.0 CG A:ASP454 3.7 33.1 1.0 NZ A:LYS873 3.8 35.4 1.0 O3A A:ADP1201 3.8 54.1 1.0 OD1 A:ASN896 4.0 36.3 1.0 MG A:MG1203 4.3 34.1 1.0 CB A:ASN896 4.3 36.3 1.0 OD2 A:ASP897 4.4 30.3 1.0 NZ A:LYS601 4.4 56.9 1.0 N A:GLY733 4.5 46.7 1.0 OG1 A:THR732 4.8 42.7 1.0 CE A:LYS873 4.8 35.4 1.0 O3B A:ADP1201 5.0 54.1 1.0 O5' A:ADP1201 5.0 54.1 1.0 O A:ASP454 5.0 33.1 1.0

Fluorine binding site 3 out of 4 in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation


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 E1P-Adp Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:43.9 occ:1.00 F3 A:ALF1202 0.0 43.9 1.0 AL A:ALF1202 1.8 43.9 1.0 O1A A:ADP1201 2.4 54.1 1.0 F1 A:ALF1202 2.5 43.9 1.0 F2 A:ALF1202 2.6 43.9 1.0 OD1 A:ASP454 2.6 33.1 1.0 O1B A:ADP1201 2.8 54.1 1.0 OG1 A:THR732 2.8 42.7 1.0 O A:ASP454 3.3 33.1 1.0 F4 A:ALF1202 3.6 43.9 1.0 CG A:ASP454 3.6 33.1 1.0 PA A:ADP1201 3.9 54.1 1.0 CB A:THR732 3.9 42.7 1.0 OD2 A:ASP454 4.0 33.1 1.0 OG1 A:THR456 4.1 36.7 1.0 CB A:ASP734 4.1 52.0 1.0 PB A:ADP1201 4.1 54.1 1.0 MG A:MG1203 4.2 34.1 1.0 N A:GLY733 4.3 46.7 1.0 CB A:THR456 4.3 36.7 1.0 CA A:THR732 4.3 42.7 1.0 C A:ASP454 4.3 33.1 1.0 O3A A:ADP1201 4.5 54.1 1.0 ND2 A:ASN896 4.5 36.3 1.0 N A:THR456 4.6 36.7 1.0 O2A A:ADP1201 4.6 54.1 1.0 N A:ASP734 4.7 52.0 1.0 C A:THR732 4.7 42.7 1.0 OD2 A:ASP734 4.8 52.0 1.0 CG A:ASP734 4.8 52.0 1.0 CB A:ASP454 4.8 33.1 1.0 CA A:ASP454 4.9 33.1 1.0 CA A:ASP734 4.9 52.0 1.0 O5' A:ADP1201 4.9 54.1 1.0 O2B A:ADP1201 5.0 54.1 1.0

Fluorine binding site 4 out of 4 in the Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cryo-Em Structure of ATP8B1-CDC50A in E1P-Adp Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:43.9 occ:1.00 F4 A:ALF1202 0.0 43.9 1.0 OD2 A:ASP454 1.4 33.1 1.0 AL A:ALF1202 1.8 43.9 1.0 MG A:MG1203 2.1 34.1 1.0 CG A:ASP454 2.3 33.1 1.0 F1 A:ALF1202 2.5 43.9 1.0 OD1 A:ASP454 2.5 33.1 1.0 F2 A:ALF1202 2.6 43.9 1.0 ND2 A:ASN896 2.7 36.3 1.0 O1B A:ADP1201 2.7 54.1 1.0 OD1 A:ASN896 3.0 36.3 1.0 O2B A:ADP1201 3.2 54.1 1.0 CG A:ASN896 3.2 36.3 1.0 OD2 A:ASP897 3.3 30.3 1.0 OE2 A:GLU914 3.5 35.5 1.0 PB A:ADP1201 3.6 54.1 1.0 F3 A:ALF1202 3.6 43.9 1.0 O A:ASP893 3.6 28.5 1.0 CB A:ASP454 3.7 33.1 1.0 OD1 A:ASP893 3.9 28.5 1.0 CB A:ASP893 4.2 28.5 1.0 CD A:GLU914 4.2 35.5 1.0 O A:THR456 4.3 36.7 1.0 OE1 A:GLU914 4.3 35.5 1.0 C A:ASP893 4.3 28.5 1.0 CG A:ASP893 4.4 28.5 1.0 O1A A:ADP1201 4.5 54.1 1.0 CG A:ASP897 4.5 30.3 1.0 O3B A:ADP1201 4.6 54.1 1.0 NZ A:LYS873 4.7 35.4 1.0 CB A:ASN896 4.7 36.3 1.0 O3A A:ADP1201 4.8 54.1 1.0 CA A:ASP454 4.8 33.1 1.0 O A:ASP454 4.8 33.1 1.0 CA A:ASP893 4.9 28.5 1.0

T.Dieudonne, F.Kummerer, M.J.Laursen, C.Stock, R.K.Flygaard, S.Khalid, G.Lenoir, J.A.Lyons, K.Lindorff-Larsen, P.Nissen. Activation and Substrate Specificity of the Human P4-Atpase ATP8B1. Nat Commun V. 14 7492 2023.
ISSN: ESSN 2041-1723
PubMed: 37980352
DOI: 10.1038/S41467-023-42828-9