Fluorine in PDB 5lwk: Maer Response Regulator Bound to Beryllium Trifluoride

The structure of Maer Response Regulator Bound to Beryllium Trifluoride, PDB code: 5lwk was solved by L.Miguel-Romero, P.Casino, J.M.Landete, V.Monedero, M.Zuniga, A.Marina, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.42 / 2.11
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	75.795, 75.795, 147.555, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 23.1

The structure of Maer Response Regulator Bound to Beryllium Trifluoride also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Maer Response Regulator Bound to Beryllium Trifluoride (pdb code 5lwk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Maer Response Regulator Bound to Beryllium Trifluoride, PDB code: 5lwk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:35.6 occ:0.80 F1 A:BEF201 0.0 35.6 0.8 BE A:BEF201 1.5 35.6 0.8 MG A:MG202 1.9 43.6 1.0 F2 A:BEF201 2.4 35.0 0.8 F3 A:BEF201 2.6 34.2 0.8 O A:HOH307 2.6 42.7 1.0 OD1 A:ASP54 2.8 40.9 1.0 OD2 A:ASP54 2.8 42.5 1.0 O A:HOH318 2.8 39.4 1.0 O A:ARG56 3.0 46.0 1.0 CG A:ASP54 3.2 42.4 1.0 CB A:ARG56 3.2 52.7 1.0 N A:ARG56 3.6 45.0 1.0 CA A:ARG56 3.7 48.2 1.0 C A:ARG56 3.8 47.2 1.0 OD1 A:ASP9 4.0 48.3 1.0 NZ B:LYS104 4.1 42.5 1.0 CG A:ARG56 4.2 59.0 1.0 CB A:ASP54 4.7 40.6 1.0 N A:ILE55 4.7 39.0 1.0 C A:ILE55 4.7 43.0 1.0 NE A:ARG56 4.8 70.7 1.0 OG1 A:THR82 4.9 38.3 1.0 CG A:ASP9 5.0 45.3 1.0 OE2 A:GLU8 5.0 30.0 1.0

Fluorine binding site 2 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:35.0 occ:0.80 F2 A:BEF201 0.0 35.0 0.8 BE A:BEF201 1.5 35.6 0.8 F1 A:BEF201 2.4 35.6 0.8 F3 A:BEF201 2.5 34.2 0.8 OD1 A:ASP54 2.6 40.9 1.0 NZ B:LYS104 2.7 42.5 1.0 N A:ALA83 3.2 40.6 1.0 CE B:LYS104 3.5 43.8 1.0 O A:HOH307 3.5 42.7 1.0 CD B:LYS104 3.6 43.5 1.0 CG A:ASP54 3.6 42.4 1.0 OG1 A:THR82 3.6 38.3 1.0 CA A:THR82 3.7 39.1 1.0 CB A:ALA83 3.7 40.8 1.0 C A:THR82 3.9 40.0 1.0 OD2 A:ASP54 3.9 42.5 1.0 MG A:MG202 4.0 43.6 1.0 CA A:ALA83 4.1 40.6 1.0 CB A:THR82 4.2 38.4 1.0 O A:ILE81 4.7 38.7 1.0 OE1 A:GLU8 4.8 30.0 1.0 CG B:LYS104 4.8 44.0 1.0 N A:THR82 4.9 38.2 1.0 CB A:ASP54 4.9 40.6 1.0 O A:HOH318 4.9 39.4 1.0 N A:ILE55 5.0 39.0 1.0 N A:ARG56 5.0 45.0 1.0 O A:THR82 5.0 40.5 1.0

Fluorine binding site 3 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.2 occ:0.80 F3 A:BEF201 0.0 34.2 0.8 BE A:BEF201 1.5 35.6 0.8 OD1 A:ASP54 2.4 40.9 1.0 OG1 A:THR82 2.5 38.3 1.0 F2 A:BEF201 2.5 35.0 0.8 F1 A:BEF201 2.6 35.6 0.8 N A:ARG56 2.8 45.0 1.0 N A:ILE55 3.1 39.0 1.0 CG A:ASP54 3.4 42.4 1.0 CA A:ILE55 3.5 41.0 1.0 CB A:THR82 3.5 38.4 1.0 CB A:ILE55 3.5 40.7 1.0 C A:ILE55 3.6 43.0 1.0 CB A:ARG56 3.8 52.7 1.0 CA A:ARG56 3.8 48.2 1.0 OD2 A:ASP54 3.9 42.5 1.0 N A:ALA83 4.0 40.6 1.0 CA A:THR82 4.0 39.1 1.0 C A:ASP54 4.2 40.0 1.0 MG A:MG202 4.2 43.6 1.0 CG A:ARG56 4.2 59.0 1.0 O A:ARG56 4.5 46.0 1.0 CG2 A:ILE55 4.5 42.0 1.0 CA A:ASP54 4.5 40.3 1.0 CG1 A:ILE55 4.5 40.8 1.0 C A:THR82 4.5 40.0 1.0 CB A:ASP54 4.5 40.6 1.0 C A:ARG56 4.6 47.2 1.0 N A:ALA84 4.6 41.2 1.0 CG2 A:THR82 4.7 39.6 1.0 O A:HOH307 4.8 42.7 1.0 O A:ILE55 4.8 42.5 1.0 NZ B:LYS104 4.8 42.5 1.0 CA A:ALA83 4.9 40.6 1.0 CB A:ALA83 5.0 40.8 1.0 CB A:ALA84 5.0 30.0 1.0 O A:ILE81 5.0 38.7 1.0

Fluorine binding site 4 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:31.4 occ:0.80 F1 B:BEF201 0.0 31.4 0.8 BE B:BEF201 1.5 32.6 0.8 MG B:MG202 2.0 40.4 1.0 F2 B:BEF201 2.5 31.7 0.8 F3 B:BEF201 2.6 32.9 0.8 O B:HOH308 2.7 37.4 1.0 OD1 B:ASP54 2.7 37.2 1.0 OD2 B:ASP54 2.8 36.3 1.0 O B:HOH317 2.9 40.0 1.0 O B:ARG56 3.0 45.3 1.0 CG B:ASP54 3.2 38.6 1.0 CB B:ARG56 3.3 50.3 1.0 N B:ARG56 3.6 42.6 1.0 CA B:ARG56 3.7 45.9 1.0 C B:ARG56 3.8 44.0 1.0 O B:HOH335 4.0 53.4 1.0 OD1 B:ASP9 4.1 46.1 1.0 CG B:ARG56 4.2 57.1 1.0 NZ A:LYS104 4.2 43.1 1.0 N B:ILE55 4.7 38.6 1.0 CB B:ASP54 4.7 38.6 1.0 C B:ILE55 4.7 41.3 1.0 CD B:ARG56 4.8 61.6 1.0 OG1 B:THR82 5.0 38.8 1.0

Fluorine binding site 5 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:31.7 occ:0.80 F2 B:BEF201 0.0 31.7 0.8 BE B:BEF201 1.5 32.6 0.8 F3 B:BEF201 2.4 32.9 0.8 F1 B:BEF201 2.5 31.4 0.8 OD1 B:ASP54 2.6 37.2 1.0 NZ A:LYS104 2.9 43.1 1.0 N B:ALA83 3.0 39.6 1.0 CA B:THR82 3.5 39.0 1.0 OG1 B:THR82 3.6 38.8 1.0 CE A:LYS104 3.6 43.3 1.0 CG B:ASP54 3.6 38.6 1.0 CD A:LYS104 3.7 44.1 1.0 O B:HOH308 3.7 37.4 1.0 C B:THR82 3.7 39.3 1.0 CB B:ALA83 3.7 41.0 1.0 O B:HOH335 3.9 53.4 1.0 CA B:ALA83 4.0 41.5 1.0 CB B:THR82 4.0 39.8 1.0 OD2 B:ASP54 4.0 36.3 1.0 MG B:MG202 4.1 40.4 1.0 O B:ILE81 4.6 41.4 1.0 N B:THR82 4.7 39.2 1.0 OE1 B:GLU8 4.8 43.4 1.0 O B:THR82 4.8 40.6 1.0 CG A:LYS104 4.8 43.3 1.0 N B:ILE55 4.9 38.6 1.0 N B:ALA84 4.9 39.9 1.0 CB B:ASP54 4.9 38.6 1.0 C B:ALA83 4.9 40.5 1.0

Fluorine binding site 6 out of 6 in the Maer Response Regulator Bound to Beryllium Trifluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Maer Response Regulator Bound to Beryllium Trifluoride within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:32.9 occ:0.80 F3 B:BEF201 0.0 32.9 0.8 BE B:BEF201 1.5 32.6 0.8 F2 B:BEF201 2.4 31.7 0.8 F1 B:BEF201 2.6 31.4 0.8 O B:HOH335 2.6 53.4 1.0 OD1 B:ASP54 2.6 37.2 1.0 OG1 B:THR82 2.6 38.8 1.0 N B:ARG56 2.9 42.6 1.0 N B:ILE55 3.2 38.6 1.0 CB B:ILE55 3.5 40.7 1.0 CB B:THR82 3.5 39.8 1.0 CG B:ASP54 3.6 38.6 1.0 CA B:ILE55 3.6 40.0 1.0 C B:ILE55 3.7 41.3 1.0 N B:ALA83 3.8 39.6 1.0 CB B:ARG56 3.9 50.3 1.0 CA B:ARG56 3.9 45.9 1.0 OD2 B:ASP54 4.0 36.3 1.0 CA B:THR82 4.1 39.0 1.0 CG B:ARG56 4.2 57.1 1.0 MG B:MG202 4.3 40.4 1.0 C B:ASP54 4.3 38.9 1.0 CG2 B:ILE55 4.4 42.5 1.0 N B:ALA84 4.4 39.9 1.0 C B:THR82 4.5 39.3 1.0 O B:ARG56 4.5 45.3 1.0 CG1 B:ILE55 4.6 41.2 1.0 C B:ARG56 4.7 44.0 1.0 CA B:ASP54 4.7 38.5 1.0 CB B:ASP54 4.7 38.6 1.0 CA B:ALA83 4.8 41.5 1.0 CG2 B:THR82 4.8 40.2 1.0 CB B:ALA84 4.9 30.0 1.0 CB B:ALA83 4.9 41.0 1.0 O B:ILE55 4.9 41.5 1.0 O B:HOH308 5.0 37.4 1.0

L.Miguel-Romero, P.Casino, J.M.Landete, V.Monedero, M.Zuniga, A.Marina. The Malate Sensing Two-Component System Maekr Is A Non-Canonical Class of Sensory Complex For C4-Dicarboxylates. Sci Rep V. 7 2708 2017.
ISSN: ESSN 2045-2322
PubMed: 28577341
DOI: 10.1038/S41598-017-02900-Z