Fluorine in PDB 4kkl: Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride

The structure of Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride, PDB code: 4kkl was solved by R.B.Stockbridge, H.-H.Lim, C.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	231.420, 100.094, 170.226, 90.00, 131.82, 90.00
R / Rfree (%)	24.8 / 29

The binding sites of Fluorine atom in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride (pdb code 4kkl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride, PDB code: 4kkl:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.1 occ:1.00 N A:ALA148 2.7 58.3 1.0 CA A:GLY146 3.0 50.0 1.0 CB A:ALA148 3.0 53.0 1.0 C A:GLY146 3.0 57.4 1.0 N A:ALA358 3.1 56.9 1.0 N A:ARG147 3.2 60.8 1.0 CB A:PHE357 3.3 48.6 1.0 CA A:ALA148 3.3 58.9 1.0 O A:GLY146 3.6 60.6 1.0 N A:GLY149 3.6 58.8 1.0 CB A:ALA358 3.7 48.2 1.0 C A:ARG147 3.7 54.4 1.0 N A:PHE357 3.8 52.5 1.0 CA A:PHE357 3.9 51.0 1.0 F A:F502 3.9 55.4 1.0 N A:GLY146 4.0 45.5 1.0 C A:PHE357 4.0 56.5 1.0 CA A:ALA358 4.0 52.1 1.0 C A:ALA148 4.0 58.9 1.0 CA A:ARG147 4.0 49.2 1.0 CG A:PHE357 4.2 51.0 1.0 CD2 A:PHE357 4.3 52.5 1.0 CA A:GLY355 4.3 62.5 1.0 CD A:PRO359 4.4 58.5 1.0 C A:GLY355 4.4 58.1 1.0 N A:ILE356 4.5 56.9 1.0 C A:ILE356 4.7 57.5 1.0 O A:ARG147 4.7 55.5 1.0 CZ A:PHE190 4.8 49.9 1.0 N A:GLY355 4.8 60.5 1.0 O A:GLY355 4.8 54.2 1.0 CA A:GLY149 4.9 58.0 1.0

Fluorine binding site 2 out of 4 in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:55.4 occ:1.00 N A:ILE356 2.5 56.9 1.0 OH A:TYR445 2.7 58.6 1.0 CA A:GLY355 2.8 62.5 1.0 N A:PHE357 2.9 52.5 1.0 C A:GLY355 3.1 58.1 1.0 OG A:SER107 3.2 63.2 1.0 CB A:PHE357 3.3 48.6 1.0 CB A:SER107 3.5 61.0 1.0 CA A:ILE356 3.6 56.4 1.0 CA A:PHE357 3.7 51.0 1.0 C A:ILE356 3.7 57.5 1.0 CZ A:TYR445 3.8 59.6 1.0 F A:F501 3.9 55.1 1.0 N A:GLY149 4.0 58.8 1.0 N A:GLY355 4.1 60.5 1.0 CD1 A:ILE109 4.2 58.2 1.0 CA A:GLY149 4.2 58.0 1.0 O A:GLY355 4.2 54.2 1.0 CE2 A:TYR445 4.3 58.9 1.0 CG2 A:ILE356 4.3 57.2 1.0 CB A:ILE356 4.5 57.5 1.0 CA A:SER107 4.6 59.1 1.0 CG A:PHE357 4.6 51.0 1.0 CE1 A:PHE348 4.9 57.6 1.0 CB A:ALA148 4.9 53.0 1.0 CG1 A:ILE109 4.9 56.5 1.0 CE1 A:TYR445 4.9 49.5 1.0 O A:ILE356 4.9 56.0 1.0

Fluorine binding site 3 out of 4 in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:64.1 occ:1.00 CB B:ALA148 3.0 57.1 1.0 CB B:PHE357 3.0 56.1 1.0 CA B:GLY355 3.1 59.0 1.0 N B:GLY149 3.3 56.7 1.0 N B:ALA148 3.4 63.2 1.0 N B:PHE357 3.4 54.2 1.0 C B:GLY355 3.4 54.5 1.0 CA B:ALA148 3.6 59.5 1.0 N B:ILE356 3.6 51.0 1.0 CA B:GLY146 3.7 59.1 1.0 C B:GLY146 3.7 57.4 1.0 N B:ALA358 3.7 59.4 1.0 CA B:PHE357 3.8 53.9 1.0 O B:GLY146 3.9 66.4 1.0 C B:ALA148 3.9 60.9 1.0 N B:GLY355 3.9 65.0 1.0 F B:F502 4.1 49.0 1.0 N B:GLY146 4.1 49.9 1.0 O B:GLY355 4.2 55.2 1.0 N B:ARG147 4.2 55.8 1.0 CG B:PHE357 4.2 58.6 1.0 C B:ILE356 4.3 54.6 1.0 C B:PHE357 4.3 60.6 1.0 CA B:GLY149 4.3 60.1 1.0 CA B:ILE356 4.5 54.5 1.0 C B:ARG147 4.5 57.7 1.0 OH B:TYR445 4.7 58.0 1.0 CD B:PRO359 4.7 57.1 1.0 CB B:ALA358 4.7 53.5 1.0 CD2 B:PHE357 4.8 61.1 1.0 CD B:PRO150 4.8 54.9 1.0 CA B:ALA358 4.9 51.9 1.0 CA B:ARG147 5.0 55.3 1.0

Fluorine binding site 4 out of 4 in the Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the E148A Mutant of Clc-EC1 Delta Nc Construct in 100MM Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:49.0 occ:1.00 OH B:TYR445 2.4 58.0 1.0 N B:ILE356 2.4 51.0 1.0 CG2 B:ILE356 2.9 41.1 1.0 N B:PHE357 3.0 54.2 1.0 CZ B:TYR445 3.1 61.5 1.0 CE2 B:TYR445 3.1 58.3 1.0 CA B:ILE356 3.2 54.5 1.0 OG B:SER107 3.2 56.0 1.0 C B:GLY355 3.4 54.5 1.0 CB B:ILE356 3.4 47.9 1.0 C B:ILE356 3.6 54.6 1.0 CA B:GLY355 3.6 59.0 1.0 CB B:SER107 3.6 56.5 1.0 F B:F501 4.1 64.1 1.0 CE1 B:PHE348 4.1 47.0 1.0 CA B:PHE357 4.1 53.9 1.0 CB B:PHE357 4.1 56.1 1.0 CZ B:PHE348 4.2 38.4 1.0 CE1 B:TYR445 4.4 59.4 1.0 CD2 B:TYR445 4.5 56.4 1.0 O B:GLY355 4.6 55.2 1.0 CA B:SER107 4.6 53.1 1.0 O B:ILE356 4.7 51.7 1.0 CD1 B:PHE348 4.9 52.8 1.0 CD1 B:ILE109 4.9 54.3 1.0 CG1 B:ILE356 4.9 47.8 1.0

H.H.Lim, R.B.Stockbridge, C.Miller. Fluoride-Dependent Interruption of the Transport Cycle of A Clc Cl(-)/H(+) Antiporter. Nat.Chem.Biol. V. 9 721 2013.
ISSN: ISSN 1552-4450
PubMed: 24036509
DOI: 10.1038/NCHEMBIO.1336