Fluorine in PDB 2v0n: Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S

The structure of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S, PDB code: 2v0n was solved by P.Wassmann, T.Schirmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.71
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.965, 132.557, 88.425, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 25.2

The structure of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S (pdb code 2v0n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S, PDB code: 2v0n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.1 occ:1.00 F1 A:BEF501 0.0 39.1 1.0 BE A:BEF501 1.5 39.4 1.0 F2 A:BEF501 2.4 35.4 1.0 F3 A:BEF501 2.5 35.3 1.0 OD1 A:ASP53 2.5 40.6 1.0 NZ A:LYS105 2.6 44.3 1.0 N A:ALA84 2.9 42.3 1.0 CA A:THR83 3.5 41.0 1.0 CG A:ASP53 3.5 37.4 1.0 CE A:LYS105 3.5 46.8 1.0 CE A:MET55 3.6 44.2 1.0 C A:THR83 3.7 41.6 1.0 CB A:ALA84 3.7 42.4 1.0 OG1 A:THR83 3.7 41.4 1.0 OD2 A:ASP53 3.9 33.2 1.0 CA A:ALA84 3.9 42.8 1.0 O A:HOH2001 3.9 25.7 1.0 CD A:LYS105 4.0 45.3 1.0 CB A:THR83 4.1 41.3 1.0 MG A:MG502 4.4 37.2 1.0 O A:ILE82 4.4 40.8 1.0 N A:THR83 4.6 40.6 1.0 O A:THR83 4.8 40.8 1.0 CB A:ASP53 4.8 39.6 1.0 OD2 A:ASP9 4.9 45.6 1.0 N A:VAL54 5.0 40.2 1.0 CG A:LYS105 5.0 45.4 1.0 C A:ILE82 5.0 40.4 1.0 N A:MET55 5.0 41.2 1.0

Fluorine binding site 2 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.4 occ:1.00 F2 A:BEF501 0.0 35.4 1.0 BE A:BEF501 1.5 39.4 1.0 MG A:MG502 2.2 37.2 1.0 OD2 A:ASP53 2.2 33.2 1.0 F3 A:BEF501 2.4 35.3 1.0 F1 A:BEF501 2.4 39.1 1.0 OD1 A:ASP53 2.5 40.6 1.0 O A:HOH2001 2.6 25.7 1.0 CG A:ASP53 2.6 37.4 1.0 O A:MET55 3.0 38.6 1.0 CB A:MET55 3.5 41.5 1.0 CE A:MET55 3.6 44.2 1.0 N A:MET55 3.7 41.2 1.0 C A:MET55 3.8 40.3 1.0 CA A:MET55 3.8 41.5 1.0 NZ A:LYS105 3.9 44.3 1.0 OD1 A:ASP10 4.0 40.8 1.0 CB A:ASP53 4.1 39.6 1.0 CG A:MET55 4.4 41.4 1.0 N A:VAL54 4.6 40.2 1.0 SD A:MET55 4.7 48.0 1.0 C A:VAL54 4.8 41.1 1.0 OD2 A:ASP10 4.8 38.9 1.0 CG A:ASP10 4.9 40.2 1.0 OD2 A:ASP9 4.9 45.6 1.0

Fluorine binding site 3 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.3 occ:1.00 F3 A:BEF501 0.0 35.3 1.0 BE A:BEF501 1.5 39.4 1.0 F2 A:BEF501 2.4 35.4 1.0 F1 A:BEF501 2.5 39.1 1.0 OD1 A:ASP53 2.5 40.6 1.0 N A:MET55 2.7 41.2 1.0 OG1 A:THR83 2.9 41.4 1.0 CE A:MET55 3.2 44.2 1.0 CG A:ASP53 3.2 37.4 1.0 N A:VAL54 3.2 40.2 1.0 CB A:MET55 3.4 41.5 1.0 OD2 A:ASP53 3.5 33.2 1.0 CG A:MET55 3.5 41.4 1.0 CA A:MET55 3.6 41.5 1.0 CB A:THR83 3.6 41.3 1.0 CB A:VAL54 3.6 41.0 1.0 C A:VAL54 3.6 41.1 1.0 CA A:VAL54 3.6 40.4 1.0 CA A:THR83 3.9 41.0 1.0 SD A:MET55 4.1 48.0 1.0 N A:ALA84 4.1 42.3 1.0 O A:MET55 4.2 38.6 1.0 C A:ASP53 4.3 39.9 1.0 C A:MET55 4.4 40.3 1.0 MG A:MG502 4.4 37.2 1.0 CB A:ASP53 4.4 39.6 1.0 CA A:ASP53 4.5 39.0 1.0 CG2 A:VAL54 4.6 39.6 1.0 C A:THR83 4.6 41.6 1.0 CG1 A:VAL54 4.6 39.3 1.0 NZ A:LYS105 4.7 44.3 1.0 O A:VAL54 4.8 42.2 1.0 O A:ILE82 4.8 40.8 1.0 O A:HOH2001 4.9 25.7 1.0 CG A:LEU85 4.9 40.6 1.0 CD1 A:LEU85 4.9 31.8 1.0

Fluorine binding site 4 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:39.9 occ:1.00 F1 B:BEF501 0.0 39.9 1.0 BE B:BEF501 1.5 39.6 1.0 F2 B:BEF501 2.5 35.0 1.0 F3 B:BEF501 2.5 35.5 1.0 OD1 B:ASP53 2.5 39.9 1.0 NZ B:LYS105 2.8 47.2 1.0 N B:ALA84 2.9 39.0 1.0 CA B:THR83 3.4 40.4 1.0 CG B:ASP53 3.5 37.0 1.0 C B:THR83 3.6 41.0 1.0 CE B:LYS105 3.7 48.9 1.0 CB B:ALA84 3.8 39.2 1.0 OG1 B:THR83 3.8 41.5 1.0 OD2 B:ASP53 3.9 31.4 1.0 CA B:ALA84 3.9 40.1 1.0 CD B:LYS105 4.1 46.4 1.0 CE B:MET55 4.1 44.4 1.0 CB B:THR83 4.1 41.3 1.0 O B:HOH2001 4.3 22.7 1.0 O B:ILE82 4.3 41.2 1.0 MG B:MG502 4.4 36.8 1.0 N B:THR83 4.6 39.8 1.0 OD2 B:ASP9 4.7 45.1 1.0 O B:THR83 4.7 41.1 1.0 CB B:ASP53 4.8 37.0 1.0 C B:ILE82 4.9 40.6 1.0 N B:VAL54 5.0 40.1 1.0

Fluorine binding site 5 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:35.0 occ:1.00 F2 B:BEF501 0.0 35.0 1.0 BE B:BEF501 1.5 39.6 1.0 MG B:MG502 2.1 36.8 1.0 OD2 B:ASP53 2.2 31.4 1.0 F3 B:BEF501 2.4 35.5 1.0 F1 B:BEF501 2.5 39.9 1.0 OD1 B:ASP53 2.5 39.9 1.0 CG B:ASP53 2.6 37.0 1.0 O B:MET55 2.9 38.5 1.0 O B:HOH2001 3.1 22.7 1.0 CB B:MET55 3.5 41.2 1.0 N B:MET55 3.6 40.4 1.0 C B:MET55 3.7 40.3 1.0 CA B:MET55 3.7 41.0 1.0 CE B:MET55 3.8 44.4 1.0 OD1 B:ASP10 4.0 46.1 1.0 CB B:ASP53 4.1 37.0 1.0 NZ B:LYS105 4.2 47.2 1.0 CG B:MET55 4.4 41.0 1.0 N B:VAL54 4.5 40.1 1.0 OD2 B:ASP9 4.7 45.1 1.0 C B:VAL54 4.7 41.0 1.0 CG B:ASP10 4.9 43.4 1.0 SD B:MET55 5.0 44.9 1.0 CA B:ASP53 5.0 37.7 1.0

Fluorine binding site 6 out of 6 in the Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Activated Response Regulator Pled in Complex with C-Digmp and Gtp- Alpha-S within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:35.5 occ:1.00 F3 B:BEF501 0.0 35.5 1.0 BE B:BEF501 1.5 39.6 1.0 F2 B:BEF501 2.4 35.0 1.0 F1 B:BEF501 2.5 39.9 1.0 OD1 B:ASP53 2.5 39.9 1.0 N B:MET55 2.7 40.4 1.0 OG1 B:THR83 3.0 41.5 1.0 N B:VAL54 3.2 40.1 1.0 CG B:ASP53 3.2 37.0 1.0 CB B:MET55 3.4 41.2 1.0 CE B:MET55 3.5 44.4 1.0 CA B:MET55 3.6 41.0 1.0 CB B:THR83 3.6 41.3 1.0 CG B:MET55 3.6 41.0 1.0 OD2 B:ASP53 3.6 31.4 1.0 C B:VAL54 3.6 41.0 1.0 CA B:VAL54 3.7 40.1 1.0 CB B:VAL54 3.7 41.0 1.0 CA B:THR83 3.9 40.4 1.0 N B:ALA84 4.0 39.0 1.0 O B:MET55 4.2 38.5 1.0 C B:ASP53 4.3 38.7 1.0 C B:MET55 4.4 40.3 1.0 MG B:MG502 4.4 36.8 1.0 SD B:MET55 4.4 44.9 1.0 CB B:ASP53 4.4 37.0 1.0 CA B:ASP53 4.5 37.7 1.0 C B:THR83 4.5 41.0 1.0 CG2 B:VAL54 4.7 39.6 1.0 CG1 B:VAL54 4.7 39.4 1.0 O B:ILE82 4.8 41.2 1.0 O B:VAL54 4.8 42.5 1.0 CD1 B:LEU85 4.8 38.2 1.0 NZ B:LYS105 4.9 47.2 1.0

P.Wassmann, C.Chan, R.Paul, A.Beck, H.Heerklotz, U.Jenal, T.Schirmer. Structure of BEF3--Modified Response Regulator Pled: Implications For Diguanylate Cyclase Activation, Catalysis, and Feedback Inhibition Structure V. 15 915 2007.
ISSN: ISSN 0969-2126
PubMed: 17697997
DOI: 10.1016/J.STR.2007.06.016