Fluorine in PDB 1a6e: Thermosome-Mg-Adp-ALF3 Complex

The structure of Thermosome-Mg-Adp-ALF3 Complex, PDB code: 1a6e was solved by L.Ditzel, J.Loewe, D.Stock, K.-O.Stetter, H.Huber, R.Huber, S.Steinbacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 3.20
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	167.800, 167.800, 202.300, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 28.5

The structure of Thermosome-Mg-Adp-ALF3 Complex also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Aluminium	(Al)	2 atoms

The binding sites of Fluorine atom in the Thermosome-Mg-Adp-ALF3 Complex (pdb code 1a6e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Thermosome-Mg-Adp-ALF3 Complex, PDB code: 1a6e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F899 b:35.6 occ:1.00 F1 A:AF3899 0.0 35.6 1.0 AL A:AF3899 1.8 30.3 1.0 MG A:MG897 2.2 36.8 1.0 O A:HOH950 2.7 36.9 1.0 O1B A:ADP898 2.7 33.5 1.0 O2B A:ADP898 2.8 32.9 1.0 OD1 A:ASP94 2.9 28.0 1.0 F2 A:AF3899 3.1 27.3 1.0 F3 A:AF3899 3.1 33.6 1.0 OD2 A:ASP390 3.1 30.0 1.0 PB A:ADP898 3.1 33.0 1.0 O1A A:ADP898 3.1 40.8 1.0 H A:GLY95 3.4 0.0 0.0 O3A A:ADP898 3.5 33.9 1.0 PA A:ADP898 3.8 31.4 1.0 CG A:ASP94 4.0 21.1 1.0 CG A:ASP390 4.2 28.9 1.0 O2A A:ADP898 4.2 28.4 1.0 N A:GLY95 4.3 14.0 1.0 O3B A:ADP898 4.5 32.8 1.0 H A:THR96 4.6 0.0 0.0 CE A:LYS162 4.6 40.6 1.0 H A:THR97 4.7 0.0 0.0 HG1 A:THR97 4.7 0.0 0.0 OD2 A:ASP94 4.7 29.2 1.0 CA A:ASP94 4.7 12.8 1.0 H A:GLY64 4.8 0.0 0.0 O A:ALA158 4.9 24.3 1.0 CB A:ASP390 4.9 23.3 1.0 CB A:ASP94 5.0 13.8 1.0

Fluorine binding site 2 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F899 b:27.3 occ:1.00 F2 A:AF3899 0.0 27.3 1.0 AL A:AF3899 1.8 30.3 1.0 OG1 A:THR96 2.5 22.5 1.0 O A:HOH950 2.6 36.9 1.0 H A:THR96 2.7 0.0 0.0 O1B A:ADP898 2.7 33.5 1.0 H A:GLY64 2.9 0.0 0.0 F1 A:AF3899 3.1 35.6 1.0 F3 A:AF3899 3.1 33.6 1.0 H A:THR97 3.1 0.0 0.0 HG1 A:THR96 3.2 0.0 0.0 CG2 A:THR96 3.3 10.1 1.0 CB A:THR96 3.3 10.4 1.0 N A:THR96 3.3 9.7 1.0 HG1 A:THR97 3.5 0.0 0.0 OD1 A:ASP63 3.6 43.9 1.0 H A:GLY95 3.7 0.0 0.0 CA A:THR96 3.8 12.5 1.0 N A:GLY64 3.8 18.9 1.0 H A:ALA65 3.9 0.0 0.0 N A:THR97 3.9 9.1 1.0 PB A:ADP898 4.1 33.0 1.0 N A:GLY95 4.1 14.0 1.0 OD2 A:ASP390 4.1 30.0 1.0 C A:THR96 4.3 11.1 1.0 C A:GLY95 4.4 14.4 1.0 OG1 A:THR97 4.4 11.5 1.0 CA A:GLY64 4.5 20.5 1.0 CG A:ASP63 4.5 34.4 1.0 OD1 A:ASP94 4.5 28.0 1.0 O2B A:ADP898 4.6 32.9 1.0 C A:ASP94 4.6 12.0 1.0 O A:GLY93 4.7 24.7 1.0 CA A:GLY95 4.7 15.7 1.0 CA A:ASP94 4.8 12.8 1.0 C A:ASP63 4.8 23.7 1.0 CA A:ASP63 4.8 24.6 1.0 N A:ALA65 4.8 23.0 1.0 CG A:ASP390 4.9 28.9 1.0 O3B A:ADP898 4.9 32.8 1.0 O3A A:ADP898 5.0 33.9 1.0 OD1 A:ASP390 5.0 27.0 1.0

Fluorine binding site 3 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F899 b:33.6 occ:1.00 F3 A:AF3899 0.0 33.6 1.0 AL A:AF3899 1.8 30.3 1.0 HG1 A:THR97 2.2 0.0 0.0 OG1 A:THR97 2.6 11.5 1.0 O1B A:ADP898 2.6 33.5 1.0 H A:GLY64 2.7 0.0 0.0 O A:HOH950 2.7 36.9 1.0 F2 A:AF3899 3.1 27.3 1.0 F1 A:AF3899 3.1 35.6 1.0 O3A A:ADP898 3.3 33.9 1.0 N A:GLY64 3.5 18.9 1.0 HG1 A:THR41 3.5 0.0 0.0 H A:THR97 3.5 0.0 0.0 O A:ASN62 3.6 31.2 1.0 PB A:ADP898 3.6 33.0 1.0 CB A:THR97 3.7 10.8 1.0 O2A A:ADP898 3.8 28.4 1.0 PA A:ADP898 4.1 31.4 1.0 CA A:ASP63 4.2 24.6 1.0 OG1 A:THR96 4.2 22.5 1.0 C A:ASP63 4.2 23.7 1.0 N A:THR97 4.2 9.1 1.0 HG1 A:THR96 4.2 0.0 0.0 CA A:GLY64 4.3 20.5 1.0 OG1 A:THR41 4.4 14.6 1.0 C A:ASN62 4.5 27.2 1.0 CA A:THR97 4.5 11.7 1.0 O1A A:ADP898 4.5 40.8 1.0 O2B A:ADP898 4.6 32.9 1.0 OD1 A:ASN62 4.6 43.1 1.0 O3B A:ADP898 4.7 32.8 1.0 N A:ASP63 4.8 27.5 1.0 CG2 A:THR97 4.8 10.3 1.0 OD1 A:ASP63 4.9 43.9 1.0 MG A:MG897 5.0 36.8 1.0

Fluorine binding site 4 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F999 b:69.1 occ:1.00 F1 B:AF3999 0.0 69.1 1.0 AL B:AF3999 1.8 68.6 1.0 MG B:MG997 2.2 59.8 1.0 O2B B:ADP998 2.6 57.2 1.0 O B:HOH951 2.7 69.0 1.0 O1B B:ADP998 2.7 63.6 1.0 OD1 B:ASP93 2.8 53.2 1.0 HZ3 B:LYS163 2.9 0.0 0.0 PB B:ADP998 3.1 56.2 1.0 F3 B:AF3999 3.1 67.0 1.0 F2 B:AF3999 3.1 67.3 1.0 O1A B:ADP998 3.1 52.2 1.0 HZ1 B:LYS163 3.2 0.0 0.0 H B:GLY94 3.3 0.0 0.0 NZ B:LYS163 3.4 48.2 1.0 OD1 B:ASP391 3.7 58.2 1.0 CE B:LYS163 3.8 46.8 1.0 O3A B:ADP998 3.8 51.9 1.0 PA B:ADP998 4.0 47.6 1.0 CG B:ASP93 4.0 48.5 1.0 N B:GLY94 4.1 33.2 1.0 OD2 B:ASP391 4.1 53.4 1.0 CG B:ASP391 4.2 50.6 1.0 O3B B:ADP998 4.4 57.7 1.0 HZ2 B:LYS163 4.4 0.0 0.0 CA B:ASP93 4.6 40.0 1.0 H B:THR95 4.6 0.0 0.0 O2A B:ADP998 4.6 45.7 1.0 HG1 B:THR96 4.7 0.0 0.0 H B:THR96 4.8 0.0 0.0 CB B:ASP93 4.8 40.2 1.0 C B:ASP93 4.8 40.0 1.0 OD2 B:ASP93 4.9 54.4 1.0 CD B:LYS163 5.0 39.1 1.0

Fluorine binding site 5 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F999 b:67.3 occ:1.00 F2 B:AF3999 0.0 67.3 1.0 AL B:AF3999 1.8 68.6 1.0 OG1 B:THR95 2.4 43.4 1.0 H B:THR95 2.5 0.0 0.0 O B:HOH951 2.6 69.0 1.0 O1B B:ADP998 2.7 63.6 1.0 H B:THR96 2.8 0.0 0.0 HG1 B:THR95 2.9 0.0 0.0 H B:GLY94 2.9 0.0 0.0 F3 B:AF3999 3.1 67.0 1.0 F1 B:AF3999 3.1 69.1 1.0 N B:THR95 3.2 28.2 1.0 H B:GLY63 3.5 0.0 0.0 CB B:THR95 3.6 34.2 1.0 N B:THR96 3.7 19.1 1.0 H B:VAL64 3.7 0.0 0.0 N B:GLY94 3.8 33.2 1.0 CA B:THR95 3.8 29.4 1.0 HG1 B:THR96 3.9 0.0 0.0 PB B:ADP998 4.0 56.2 1.0 CG2 B:THR95 4.1 34.0 1.0 OG1 B:THR96 4.1 18.8 1.0 OD1 B:ASP62 4.1 45.4 1.0 N B:GLY63 4.1 25.8 1.0 C B:GLY94 4.2 28.7 1.0 C B:THR95 4.2 23.8 1.0 CG2 B:VAL64 4.3 25.2 1.0 CA B:GLY94 4.4 27.4 1.0 O2B B:ADP998 4.5 57.2 1.0 N B:VAL64 4.6 23.1 1.0 CB B:THR96 4.6 17.7 1.0 CA B:GLY63 4.6 24.5 1.0 O3B B:ADP998 4.7 57.7 1.0 HZ3 B:LYS163 4.7 0.0 0.0 C B:ASP93 4.7 40.0 1.0 CG B:ASP62 4.7 36.4 1.0 CA B:THR96 4.7 18.5 1.0 OD2 B:ASP391 4.8 53.4 1.0 CA B:ASP93 4.8 40.0 1.0 C B:ASP62 4.8 26.8 1.0 CA B:ASP62 4.9 27.9 1.0 OD1 B:ASP93 5.0 53.2 1.0 H B:THR97 5.0 0.0 0.0

Fluorine binding site 6 out of 6 in the Thermosome-Mg-Adp-ALF3 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Thermosome-Mg-Adp-ALF3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F999 b:67.0 occ:1.00 F3 B:AF3999 0.0 67.0 1.0 AL B:AF3999 1.8 68.6 1.0 HG1 B:THR96 2.0 0.0 0.0 H B:GLY63 2.4 0.0 0.0 O1B B:ADP998 2.7 63.6 1.0 O B:HOH951 2.7 69.0 1.0 OG1 B:THR96 2.9 18.8 1.0 F2 B:AF3999 3.1 67.3 1.0 F1 B:AF3999 3.1 69.1 1.0 N B:GLY63 3.3 25.8 1.0 O B:ASN61 3.4 26.4 1.0 OD1 B:ASN61 3.4 18.9 1.0 CB B:THR96 3.8 17.7 1.0 O2A B:ADP998 3.8 45.7 1.0 PB B:ADP998 3.9 56.2 1.0 CA B:ASP62 3.9 27.9 1.0 H B:THR96 4.0 0.0 0.0 O3A B:ADP998 4.0 51.9 1.0 CE B:LYS163 4.1 46.8 1.0 C B:ASP62 4.1 26.8 1.0 C B:ASN61 4.2 23.1 1.0 O1A B:ADP998 4.2 52.2 1.0 PA B:ADP998 4.2 47.6 1.0 CA B:GLY63 4.3 24.5 1.0 N B:ASP62 4.4 25.2 1.0 CG B:ASN61 4.5 20.0 1.0 HZ3 B:LYS163 4.5 0.0 0.0 HG1 B:THR95 4.6 0.0 0.0 O2B B:ADP998 4.6 57.2 1.0 N B:THR96 4.7 19.1 1.0 CG2 B:THR96 4.8 18.7 1.0 OG1 B:THR95 4.8 43.4 1.0 NZ B:LYS163 4.8 48.2 1.0 OG B:SER40 4.8 29.5 1.0 MG B:MG997 4.8 59.8 1.0 CA B:THR96 4.9 18.5 1.0 H B:VAL64 4.9 0.0 0.0 HD21 B:ASN61 4.9 0.0 0.0 O B:SER40 5.0 26.4 1.0

L.Ditzel, J.Lowe, D.Stock, K.O.Stetter, H.Huber, R.Huber, S.Steinbacher. Crystal Structure of the Thermosome, the Archaeal Chaperonin and Homolog of Cct. Cell(Cambridge,Mass.) V. 93 125 1998.
ISSN: ISSN 0092-8674
PubMed: 9546398
DOI: 10.1016/S0092-8674(00)81152-6