Fluorine in PDB 4ja2: Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V)

The structure of Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V), PDB code: 4ja2 was solved by A.I.Podgornaia, P.Casino, A.Marina, M.T.Laub, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.74 / 1.79
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	53.980, 58.060, 71.470, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.3

The structure of Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V) (pdb code 4ja2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V), PDB code: 4ja2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range: probe atom residue distance (Å) B Occ A:F53 b:5.6 occ:0.80 F1 A:BFD53 0.0 5.6 0.8 BE A:BFD53 1.5 5.4 0.8 MG A:MG201 1.9 7.5 1.0 F2 A:BFD53 2.5 5.4 0.8 OD1 A:BFD53 2.6 6.4 1.0 F3 A:BFD53 2.6 5.3 0.8 OD2 A:BFD53 2.7 6.6 1.0 O A:HOH304 2.9 7.7 1.0 O A:MET55 2.9 9.6 1.0 O A:HOH308 3.0 10.2 1.0 O A:HOH370 3.0 19.9 1.0 CG A:BFD53 3.0 6.3 1.0 CB A:MET55 3.3 9.4 0.5 CB A:MET55 3.5 10.8 0.5 N A:MET55 3.5 9.1 1.0 CE A:MET55 3.6 10.3 0.5 CA A:MET55 3.6 9.4 0.5 CA A:MET55 3.7 9.8 0.5 C A:MET55 3.7 9.5 1.0 OD1 A:ASP10 4.0 8.7 1.0 NZ A:LYS105 4.1 10.8 1.0 CG A:MET55 4.2 11.9 0.5 CG A:MET55 4.2 9.8 0.5 CB A:BFD53 4.5 6.3 1.0 N A:ILE54 4.6 7.1 1.0 C A:ILE54 4.6 8.6 1.0 SD A:MET55 4.8 10.1 0.5 N A:MET56 5.0 9.6 1.0

Fluorine binding site 2 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range: probe atom residue distance (Å) B Occ A:F53 b:5.4 occ:0.80 F2 A:BFD53 0.0 5.4 0.8 BE A:BFD53 1.5 5.4 0.8 F1 A:BFD53 2.5 5.6 0.8 F3 A:BFD53 2.5 5.3 0.8 OD1 A:BFD53 2.6 6.4 1.0 NZ A:LYS105 2.8 10.8 1.0 N A:ALA84 2.8 10.6 1.0 O A:HOH370 2.9 19.9 1.0 CD A:LYS105 3.5 10.9 1.0 CB A:ALA84 3.5 12.1 1.0 CE A:LYS105 3.5 11.0 1.0 CA A:THR83 3.6 8.4 1.0 CG A:BFD53 3.6 6.3 1.0 C A:THR83 3.7 9.3 1.0 CA A:ALA84 3.7 12.3 1.0 OG1 A:THR83 3.8 8.4 1.0 O A:HOH304 3.8 7.7 1.0 OD2 A:BFD53 4.1 6.6 1.0 MG A:MG201 4.1 7.5 1.0 CE A:MET55 4.2 10.3 0.5 CB A:THR83 4.2 8.3 1.0 O A:HOH335 4.3 19.8 1.0 O A:LEU82 4.4 7.0 1.0 N A:THR83 4.7 7.6 1.0 OD2 A:ASP9 4.8 8.3 1.0 C A:ALA84 4.8 13.9 1.0 CG A:LYS105 4.8 11.0 1.0 N A:LYS85 4.8 14.7 1.0 O A:THR83 4.8 9.6 1.0 CB A:BFD53 4.9 6.3 1.0 N A:ILE54 4.9 7.1 1.0 N A:MET55 5.0 9.1 1.0 C A:LEU82 5.0 7.2 1.0

Fluorine binding site 3 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis of A Rationally Rewired Protein-Protein Interface (RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range: probe atom residue distance (Å) B Occ A:F53 b:5.3 occ:0.80 F3 A:BFD53 0.0 5.3 0.8 BE A:BFD53 1.5 5.4 0.8 OD1 A:BFD53 2.5 6.4 1.0 F2 A:BFD53 2.5 5.4 0.8 OG1 A:THR83 2.6 8.4 1.0 F1 A:BFD53 2.6 5.6 0.8 N A:MET55 2.9 9.1 1.0 N A:ILE54 3.1 7.1 1.0 CB A:ILE54 3.5 8.1 1.0 CG A:BFD53 3.5 6.3 1.0 CB A:THR83 3.5 8.3 1.0 CA A:ILE54 3.5 8.0 1.0 C A:ILE54 3.7 8.6 1.0 CG A:MET55 3.7 11.9 0.5 CB A:MET55 3.7 9.4 0.5 CE A:MET55 3.8 10.3 0.5 N A:ALA84 3.8 10.6 1.0 CB A:MET55 3.8 10.8 0.5 CA A:MET55 3.9 9.4 0.5 CA A:THR83 3.9 8.4 1.0 CA A:MET55 3.9 9.8 0.5 CG A:MET55 3.9 9.8 0.5 OD2 A:BFD53 4.0 6.6 1.0 CG A:LYS85 4.1 19.1 1.0 C A:BFD53 4.3 6.5 1.0 MG A:MG201 4.3 7.5 1.0 C A:THR83 4.4 9.3 1.0 CG1 A:ILE54 4.4 8.2 1.0 N A:LYS85 4.5 14.7 1.0 CG2 A:ILE54 4.5 8.2 1.0 O A:MET55 4.5 9.6 1.0 O A:HOH370 4.5 19.9 1.0 CA A:BFD53 4.6 6.2 1.0 CB A:BFD53 4.6 6.3 1.0 SD A:MET55 4.6 10.1 0.5 C A:MET55 4.7 9.5 1.0 CA A:ALA84 4.8 12.3 1.0 O A:LEU82 4.8 7.0 1.0 CG2 A:THR83 4.9 8.3 1.0 O A:ILE54 4.9 8.7 1.0 CB A:ALA84 4.9 12.1 1.0

A.I.Podgornaia, P.Casino, A.Marina, M.T.Laub. Structural Basis of A Rationally Rewired Protein-Protein Interface Critical to Bacterial Signaling Structure V. 21 1636 2013.
ISSN: ISSN 0969-2126
PubMed: 23954504
DOI: 10.1016/J.STR.2013.07.005