Fluorine in PDB 4bev: Atpase Crystal Structure with Bound Phosphate Analogue

The structure of Atpase Crystal Structure with Bound Phosphate Analogue, PDB code: 4bev was solved by D.Mattle, N.D.Drachmann, X.Y.Liu, P.Gourdon, B.P.Pedersen, P.Morth, J.Wang, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.453 / 3.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.360, 72.650, 328.790, 90.00, 90.00, 90.00
R / Rfree (%)	27 / 31.51

The structure of Atpase Crystal Structure with Bound Phosphate Analogue also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Atpase Crystal Structure with Bound Phosphate Analogue (pdb code 4bev). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Atpase Crystal Structure with Bound Phosphate Analogue, PDB code: 4bev:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Atpase Crystal Structure with Bound Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Atpase Crystal Structure with Bound Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:0.0 occ:1.00 F1 A:MGF950 0.0 0.0 1.0 MG A:MGF950 1.8 0.6 1.0 OD1 A:ASP426 2.3 0.2 1.0 CA A:THR577 2.6 0.9 1.0 N A:GLY578 2.7 0.7 1.0 OG1 A:THR577 2.9 0.2 1.0 O A:HOH2001 2.9 0.4 1.0 F2 A:MGF950 2.9 0.3 1.0 F3 A:MGF950 2.9 0.5 1.0 CB A:THR577 3.1 0.2 1.0 C A:THR577 3.1 0.0 1.0 CG A:ASP426 3.4 0.6 1.0 NZ A:LYS605 3.6 0.8 1.0 O A:LEU576 3.6 0.6 1.0 N A:THR577 3.8 0.3 1.0 N A:LYS427 4.0 0.8 1.0 CA A:GLY578 4.0 0.8 1.0 CE A:LYS605 4.0 0.1 1.0 OD2 A:ASP426 4.0 0.3 1.0 C A:LEU576 4.1 0.3 1.0 O A:THR577 4.3 0.9 1.0 CA A:ASP426 4.6 0.3 1.0 CG2 A:THR577 4.6 0.2 1.0 N A:ASP579 4.6 0.3 1.0 CB A:ASP426 4.6 0.5 1.0 CB A:LYS427 4.6 0.3 1.0 ND2 A:ASN627 4.8 0.8 1.0 C A:ASP426 4.8 0.5 1.0 N A:THR428 4.8 0.9 1.0 C A:GLY578 4.8 0.6 1.0 CA A:LYS427 4.8 0.3 1.0 O A:THR277 4.9 0.7 1.0

Fluorine binding site 2 out of 3 in the Atpase Crystal Structure with Bound Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Atpase Crystal Structure with Bound Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:0.3 occ:1.00 F2 A:MGF950 0.0 0.3 1.0 MG A:MGF950 1.8 0.6 1.0 OD2 A:ASP426 2.1 0.3 1.0 CG A:ASP426 2.4 0.6 1.0 OD1 A:ASP426 2.5 0.2 1.0 N A:THR428 2.5 0.9 1.0 MG A:MG900 2.8 0.9 1.0 F1 A:MGF950 2.9 0.0 1.0 F3 A:MGF950 2.9 0.5 1.0 O A:THR428 2.9 0.8 1.0 O A:HOH2001 3.0 0.4 1.0 N A:LYS427 3.1 0.8 1.0 CA A:THR428 3.3 0.7 1.0 C A:LYS427 3.4 0.1 1.0 CB A:THR428 3.4 0.4 1.0 C A:THR428 3.5 0.1 1.0 CA A:LYS427 3.6 0.3 1.0 CB A:ASP426 3.7 0.5 1.0 O A:HOH2002 3.7 0.4 1.0 OG1 A:THR428 3.9 0.2 1.0 C A:ASP426 4.0 0.5 1.0 CB A:LYS427 4.1 0.3 1.0 CA A:ASP426 4.2 0.3 1.0 O A:LYS427 4.4 0.4 1.0 OD1 A:ASP624 4.5 1.0 1.0 OG1 A:THR577 4.5 0.2 1.0 N A:GLY429 4.8 0.6 1.0 CG2 A:THR428 4.8 0.3 1.0 O A:ASP426 5.0 0.8 1.0

Fluorine binding site 3 out of 3 in the Atpase Crystal Structure with Bound Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Atpase Crystal Structure with Bound Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F950 b:0.5 occ:1.00 F3 A:MGF950 0.0 0.5 1.0 MG A:MGF950 1.8 0.6 1.0 F2 A:MGF950 2.9 0.3 1.0 F1 A:MGF950 2.9 0.0 1.0 O A:HOH2001 2.9 0.4 1.0 ND2 A:ASN627 3.0 0.8 1.0 O A:THR277 3.0 0.7 1.0 OD1 A:ASP426 3.1 0.2 1.0 MG A:MG900 3.3 0.9 1.0 OD2 A:ASP426 3.3 0.3 1.0 CG A:ASP426 3.6 0.6 1.0 CG A:ASN627 3.8 0.9 1.0 OD1 A:ASN627 3.8 0.1 1.0 O A:HOH2002 3.9 0.4 1.0 C A:THR277 4.1 0.8 1.0 OD1 A:ASP628 4.3 0.4 1.0 O A:GLY278 4.3 0.6 1.0 C A:GLY278 4.4 0.5 1.0 OD2 A:ASP628 4.6 0.1 1.0 N A:GLY578 4.6 0.7 1.0 CA A:GLY278 4.6 0.1 1.0 N A:GLY278 4.8 0.1 1.0 CG A:ASP628 4.8 0.1 1.0 O A:THR428 4.8 0.8 1.0 N A:GLU279 4.9 0.0 1.0 CE A:LYS605 4.9 0.1 1.0

D.Mattle, N.D.Drachmann, X.Y.Liu, P.Gourdon, B.P.Pedersen, P.Morth, J.Wang, P.Nissen. Atpase Crystal Structure with Bound Phosphate Analogue To Be Published.