Fluorine in PDB 8iwu: HSPCA1 in the E2~P State

All present enzymatic activity of HSPCA1 in the E2~P State:
7.2.2.10;

The structure of HSPCA1 in the E2~P State also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the HSPCA1 in the E2~P State (pdb code 8iwu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the HSPCA1 in the E2~P State, PDB code: 8iwu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the HSPCA1 in the E2~P State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSPCA1 in the E2~P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:10.5 occ:1.00 F1 A:ALF1002 0.0 10.5 1.0 AL A:ALF1002 1.8 39.1 1.0 F3 A:ALF1002 2.5 51.2 1.0 F4 A:ALF1002 2.5 35.4 1.0 OD1 A:ASP350 3.1 40.4 1.0 OG1 A:THR352 3.1 30.9 1.0 N A:GLY571 3.3 45.9 1.0 CB A:THR352 3.3 26.7 1.0 OD2 A:ASP350 3.5 31.0 1.0 OE2 A:GLU191 3.5 47.6 1.0 F2 A:ALF1002 3.6 42.8 1.0 CG A:ASP350 3.7 37.5 1.0 CA A:GLY571 3.7 36.5 1.0 N A:THR352 3.9 24.3 1.0 CG A:GLU191 3.9 39.2 1.0 O A:THR189 4.1 39.4 1.0 CD A:GLU191 4.2 45.9 1.0 CA A:THR352 4.3 18.5 1.0 C A:THR570 4.3 38.5 1.0 CG2 A:THR352 4.4 30.1 1.0 OD2 A:ASP572 4.5 40.7 1.0 MG A:MG1001 4.6 5.8 1.0 CA A:THR570 4.6 29.6 1.0 C A:GLY571 4.7 40.1 1.0 N A:LYS351 4.8 0.5 1.0 O A:GLY190 4.8 36.8 1.0 N A:ASP572 5.0 29.2 1.0

Fluorine binding site 2 out of 4 in the HSPCA1 in the E2~P State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HSPCA1 in the E2~P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:42.8 occ:1.00 F2 A:ALF1002 0.0 42.8 1.0 AL A:ALF1002 1.8 39.1 1.0 F4 A:ALF1002 2.5 35.4 1.0 F3 A:ALF1002 2.5 51.2 1.0 OD2 A:ASP648 2.5 44.1 1.0 OD2 A:ASP350 3.0 31.0 1.0 OD1 A:ASP648 3.0 45.0 1.0 CG A:ASP648 3.1 41.1 1.0 O A:THR189 3.3 39.4 1.0 OD1 A:ASN647 3.4 11.0 1.0 NZ A:LYS625 3.4 10.8 1.0 CG A:ASP350 3.5 37.5 1.0 OD1 A:ASP350 3.6 40.4 1.0 F1 A:ALF1002 3.6 10.5 1.0 ND2 A:ASN647 3.6 28.1 1.0 MG A:MG1001 3.7 5.8 1.0 CG A:ASN647 3.7 26.0 1.0 CA A:GLY190 4.0 38.2 1.0 C A:THR189 4.3 38.0 1.0 CE A:LYS625 4.4 17.1 1.0 CB A:ASP648 4.5 14.2 1.0 N A:GLY190 4.6 45.3 1.0 CB A:ASP350 4.7 27.1 1.0 N A:ASP648 4.7 38.0 1.0 O A:GLY190 4.7 36.8 1.0 C A:GLY190 4.7 39.3 1.0

Fluorine binding site 3 out of 4 in the HSPCA1 in the E2~P State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of HSPCA1 in the E2~P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:51.2 occ:1.00 F3 A:ALF1002 0.0 51.2 1.0 AL A:ALF1002 1.8 39.1 1.0 F1 A:ALF1002 2.5 10.5 1.0 F2 A:ALF1002 2.5 42.8 1.0 OD1 A:ASP350 3.0 40.4 1.0 NZ A:LYS625 3.1 10.8 1.0 N A:GLY571 3.3 45.9 1.0 O A:THR189 3.5 39.4 1.0 CA A:GLY571 3.6 36.5 1.0 F4 A:ALF1002 3.6 35.4 1.0 CG A:ASP350 3.8 37.5 1.0 CE A:LYS625 3.9 17.1 1.0 C A:THR570 3.9 38.5 1.0 OD2 A:ASP350 3.9 31.0 1.0 OD1 A:ASP648 4.3 45.0 1.0 ND2 A:ASN647 4.4 28.1 1.0 CA A:THR570 4.4 29.6 1.0 O A:THR570 4.5 45.7 1.0 O A:ILE569 4.5 41.0 1.0 C A:THR189 4.8 38.0 1.0 N A:THR570 4.8 27.7 1.0 OD2 A:ASP648 4.8 44.1 1.0 C A:ILE569 4.9 30.3 1.0 CG A:ASP648 5.0 41.1 1.0

Fluorine binding site 4 out of 4 in the HSPCA1 in the E2~P State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of HSPCA1 in the E2~P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:35.4 occ:1.00 F4 A:ALF1002 0.0 35.4 1.0 AL A:ALF1002 1.8 39.1 1.0 MG A:MG1001 2.3 5.8 1.0 OD2 A:ASP350 2.4 31.0 1.0 F2 A:ALF1002 2.5 42.8 1.0 F1 A:ALF1002 2.5 10.5 1.0 O A:GLY190 3.0 36.8 1.0 CB A:THR352 3.3 26.7 1.0 CG A:ASP350 3.3 37.5 1.0 C A:GLY190 3.6 39.3 1.0 F3 A:ALF1002 3.6 51.2 1.0 OD1 A:ASP350 3.6 40.4 1.0 CA A:GLY190 3.8 38.2 1.0 CG2 A:THR352 3.8 30.1 1.0 OD2 A:ASP648 3.9 44.1 1.0 O A:THR189 3.9 39.4 1.0 OG1 A:THR352 4.1 30.9 1.0 N A:GLY353 4.2 26.8 1.0 CA A:THR352 4.3 18.5 1.0 CG A:GLU191 4.4 39.2 1.0 OD1 A:ASP644 4.4 33.4 1.0 N A:THR352 4.4 24.3 1.0 N A:GLU191 4.5 43.1 1.0 C A:THR352 4.6 22.5 1.0 CB A:ASP350 4.7 27.1 1.0 CG A:ASP648 4.8 41.1 1.0 N A:GLY190 4.8 45.3 1.0 C A:THR189 4.8 38.0 1.0 OD1 A:ASP648 4.9 45.0 1.0

M.Wu, C.Wu, T.Song, K.Pan, Y.Wang, Z.Liu. Structure and Transport Mechanism of the Human Calcium Pump SPCA1. Cell Res. V. 33 533 2023.
ISSN: ISSN 1001-0602
PubMed: 37258749
DOI: 10.1038/S41422-023-00827-X