Fluorine in PDB 2a9p: Medium Resolution BEF3 Bound RR02-Rec

The structure of Medium Resolution BEF3 Bound RR02-Rec, PDB code: 2a9p was solved by A.Riboldi-Tunnicliffe, N.W.Isaacs, T.J.Mitchell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.32 / 1.82
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.705, 93.404, 37.611, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 20.6

The structure of Medium Resolution BEF3 Bound RR02-Rec also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Fluorine atom in the Medium Resolution BEF3 Bound RR02-Rec (pdb code 2a9p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Medium Resolution BEF3 Bound RR02-Rec, PDB code: 2a9p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Medium Resolution BEF3 Bound RR02-Rec


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Medium Resolution BEF3 Bound RR02-Rec within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:26.7 occ:1.00 F1 A:BEF201 0.0 26.7 1.0 BE A:BEF201 1.7 23.1 1.0 N A:MET54 2.6 21.7 1.0 OG A:SER79 2.6 22.4 1.0 OD1 A:ASP52 2.7 21.0 1.0 N A:LEU53 2.8 20.0 1.0 F3 A:BEF201 2.8 26.6 1.0 F2 A:BEF201 2.9 23.8 1.0 CA A:LEU53 3.2 20.2 1.0 CB A:LEU53 3.3 21.2 1.0 C A:LEU53 3.3 21.4 1.0 CB A:SER79 3.3 21.2 1.0 CG A:MET54 3.5 25.8 1.0 CG A:ASP52 3.5 19.0 1.0 CA A:MET54 3.7 24.5 1.0 CB A:MET54 3.8 23.9 1.0 CA A:SER79 3.9 20.9 1.0 C A:ASP52 3.9 19.4 1.0 OD2 A:ASP52 4.1 17.6 1.0 CG A:LEU53 4.1 22.5 1.0 O A:HOH235 4.3 43.1 1.0 N A:ALA80 4.3 23.1 1.0 CA A:ASP52 4.4 17.9 1.0 MN A:MN202 4.5 24.4 1.0 O A:LEU53 4.5 21.5 1.0 CG A:LYS81 4.5 27.7 1.0 CB A:ASP52 4.6 16.9 1.0 C A:MET54 4.6 22.7 1.0 O A:MET54 4.6 23.4 1.0 C A:SER79 4.7 22.6 1.0 O A:LEU78 4.7 18.5 1.0 SD A:MET54 4.7 32.5 1.0 CD1 A:LEU53 4.8 24.0 1.0 N A:LYS81 4.9 26.3 1.0 O A:ASP52 5.0 20.3 1.0

Fluorine binding site 2 out of 3 in the Medium Resolution BEF3 Bound RR02-Rec


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Medium Resolution BEF3 Bound RR02-Rec within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.8 occ:1.00 F2 A:BEF201 0.0 23.8 1.0 BE A:BEF201 1.7 23.1 1.0 OD1 A:ASP52 2.7 21.0 1.0 F3 A:BEF201 2.7 26.6 1.0 N A:ALA80 2.8 23.1 1.0 NZ A:LYS101 2.8 23.4 1.0 F1 A:BEF201 2.9 26.7 1.0 O A:HOH250 3.0 38.8 1.0 CE A:LYS101 3.4 21.6 1.0 CA A:SER79 3.4 20.9 1.0 CD A:LYS101 3.5 22.7 1.0 C A:SER79 3.6 22.6 1.0 O A:HOH235 3.6 43.1 1.0 OG A:SER79 3.7 22.4 1.0 CB A:ALA80 3.8 23.3 1.0 O A:HOH261 3.8 41.8 1.0 CG A:ASP52 3.8 19.0 1.0 CA A:ALA80 3.9 24.3 1.0 CB A:SER79 4.0 21.2 1.0 O A:HOH258 4.1 30.0 1.0 O A:LEU78 4.3 18.5 1.0 MN A:MN202 4.4 24.4 1.0 OD2 A:ASP52 4.4 17.6 1.0 CG A:LYS101 4.4 25.5 1.0 N A:SER79 4.6 20.1 1.0 O A:SER79 4.8 21.9 1.0 N A:LYS81 4.8 26.3 1.0 C A:ALA80 4.9 24.9 1.0 C A:LEU78 4.9 18.7 1.0 N A:LEU53 5.0 20.0 1.0

Fluorine binding site 3 out of 3 in the Medium Resolution BEF3 Bound RR02-Rec


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Medium Resolution BEF3 Bound RR02-Rec within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:26.6 occ:1.00 F3 A:BEF201 0.0 26.6 1.0 BE A:BEF201 1.7 23.1 1.0 MN A:MN202 2.0 24.4 1.0 OD1 A:ASP52 2.6 21.0 1.0 F2 A:BEF201 2.7 23.8 1.0 F1 A:BEF201 2.8 26.7 1.0 O A:HOH268 2.8 33.4 1.0 OD2 A:ASP52 2.9 17.6 1.0 O A:HOH235 3.1 43.1 1.0 CG A:ASP52 3.1 19.0 1.0 O A:MET54 3.1 23.4 1.0 O A:HOH258 3.2 30.0 1.0 CB A:MET54 3.3 23.9 1.0 N A:MET54 3.4 21.7 1.0 O A:HOH250 3.4 38.8 1.0 CA A:MET54 3.6 24.5 1.0 CG A:MET54 3.7 25.8 1.0 C A:MET54 3.8 22.7 1.0 OD1 A:ASP9 4.1 19.8 1.0 NZ A:LYS101 4.1 23.4 1.0 SD A:MET54 4.5 32.5 1.0 N A:LEU53 4.5 20.0 1.0 C A:LEU53 4.6 21.4 1.0 CB A:ASP52 4.6 16.9 1.0 OE2 A:GLU10 4.8 26.6 1.0 O A:HOH261 4.8 41.8 1.0

A.Riboldi-Tunnicliffe, N.W.Isaacs, T.J.Mitchell. Crystal Structures of An Activated Yycf Homologue, the Essential Response Regulator From S.Pneumoniae in Complex with BEF3 and the Effect of pH on BEF3 Binding, Possible Phosphate in the Active Site. To Be Published.