Fluorine in PDB 8iws: HSPCA1 in the CAE2P State

All present enzymatic activity of HSPCA1 in the CAE2P State:
7.2.2.10;

The structure of HSPCA1 in the CAE2P State also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the HSPCA1 in the CAE2P State (pdb code 8iws). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the HSPCA1 in the CAE2P State, PDB code: 8iws:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the HSPCA1 in the CAE2P 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 CAE2P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1003 b:3.7 occ:1.00 F1 A:BEF1003 0.0 3.7 1.0 BE A:BEF1003 1.5 3.7 1.0 MG A:MG1001 1.8 3.0 1.0 OD2 A:ASP350 2.2 21.9 1.0 F3 A:BEF1003 2.5 3.7 1.0 F2 A:BEF1003 2.6 3.7 1.0 O A:THR352 2.7 13.6 1.0 CG A:ASP350 3.1 26.8 1.0 OD1 A:ASP350 3.4 36.9 1.0 OD1 A:ASP644 3.5 28.6 1.0 CB A:THR352 3.6 4.4 1.0 C A:THR352 3.7 5.5 1.0 O A:SER186 4.0 20.7 1.0 CA A:THR352 4.0 1.6 1.0 N A:THR352 4.3 4.5 1.0 CA A:GLY190 4.3 23.2 1.0 OG1 A:THR352 4.3 20.4 1.0 CB A:ASP350 4.4 14.3 1.0 OD2 A:ASP648 4.5 30.6 1.0 CG2 A:THR352 4.5 1.7 1.0 CG A:ASP644 4.7 32.5 1.0 N A:GLY353 4.8 4.5 1.0 N A:GLY190 5.0 24.8 1.0

Fluorine binding site 2 out of 3 in the HSPCA1 in the CAE2P 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 CAE2P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1003 b:3.7 occ:1.00 F2 A:BEF1003 0.0 3.7 1.0 BE A:BEF1003 1.6 3.7 1.0 F3 A:BEF1003 2.5 3.7 1.0 F1 A:BEF1003 2.6 3.7 1.0 O A:THR570 2.8 17.5 1.0 OD1 A:ASP350 2.8 36.9 1.0 OG1 A:THR352 2.8 20.4 1.0 CB A:THR352 3.0 4.4 1.0 CG A:ASP350 3.2 26.8 1.0 OD2 A:ASP350 3.2 21.9 1.0 N A:THR352 3.3 4.5 1.0 CA A:THR352 3.6 1.6 1.0 C A:THR570 3.9 18.7 1.0 CA A:GLY190 4.0 23.2 1.0 O A:THR352 4.0 13.6 1.0 MG A:MG1001 4.1 3.0 1.0 C A:THR352 4.2 5.5 1.0 N A:LYS351 4.2 1.6 1.0 O A:GLY190 4.3 24.7 1.0 CG2 A:THR352 4.4 1.7 1.0 C A:LYS351 4.4 11.1 1.0 CB A:ASP350 4.4 14.3 1.0 C A:ASP350 4.5 11.6 1.0 CA A:THR570 4.6 20.5 1.0 C A:GLY190 4.7 23.9 1.0 O A:ILE569 4.7 31.2 1.0 CA A:ASP350 4.8 10.7 1.0 CA A:LYS351 4.8 8.3 1.0 CB A:LYS351 4.9 7.6 1.0 N A:GLY571 4.9 25.8 1.0 O A:ASP350 5.0 24.9 1.0

Fluorine binding site 3 out of 3 in the HSPCA1 in the CAE2P 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 CAE2P State within 5.0Å range: probe atom residue distance (Å) B Occ A:F1003 b:3.7 occ:1.00 F3 A:BEF1003 0.0 3.7 1.0 BE A:BEF1003 1.5 3.7 1.0 F2 A:BEF1003 2.5 3.7 1.0 OD1 A:ASP350 2.5 36.9 1.0 F1 A:BEF1003 2.5 3.7 1.0 OD2 A:ASP350 3.0 21.9 1.0 CG A:ASP350 3.1 26.8 1.0 NZ A:LYS625 3.2 26.3 1.0 ND2 A:ASN647 3.4 23.8 1.0 OD1 A:ASP648 3.6 38.1 1.0 O A:THR570 3.8 17.5 1.0 CB A:ASN647 3.9 23.6 1.0 OD2 A:ASP648 4.1 30.6 1.0 MG A:MG1001 4.1 3.0 1.0 CG A:ASN647 4.1 26.0 1.0 CG A:ASP648 4.2 32.1 1.0 CA A:GLY190 4.2 23.2 1.0 CE A:LYS625 4.5 20.3 1.0 CB A:ASP350 4.6 14.3 1.0 N A:GLY190 4.8 24.8 1.0 C A:THR570 4.8 18.7 1.0 O A:THR189 5.0 29.1 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