Fluorine in PDB 2fka: Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5)

The structure of Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5), PDB code: 2fka was solved by J.Guhaniyogi, V.L.Robinson, A.M.Stock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.00
Space group	F 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	198.730, 198.730, 198.730, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 22.4

The structure of Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5) (pdb code 2fka). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5), PDB code: 2fka:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:F146 b:35.8 occ:1.00 F1 A:BEF146 0.0 35.8 1.0 BE A:BEF146 1.5 35.9 1.0 MG A:MG9001 2.2 12.5 1.0 F2 A:BEF146 2.4 35.6 1.0 F3 A:BEF146 2.5 32.5 1.0 OD2 A:ASP57 2.5 31.0 1.0 OD1 A:ASP57 2.6 23.4 1.0 CG A:ASP57 3.0 24.0 1.0 O A:HOH9070 3.0 37.0 1.0 O A:ASN59 3.0 28.2 1.0 O A:HOH9071 3.1 30.4 1.0 N A:ASN59 3.4 27.7 1.0 CB A:ASN59 3.5 30.2 1.0 CA A:ASN59 3.7 28.7 1.0 C A:ASN59 3.8 28.2 1.0 NZ A:LYS109 4.1 36.7 1.0 ND2 A:ASN59 4.2 37.0 1.0 CG A:ASN59 4.3 33.3 1.0 OD1 A:ASP13 4.4 30.3 1.0 CB A:ASP57 4.4 21.5 1.0 N A:TRP58 4.5 23.3 1.0 C A:TRP58 4.5 26.2 1.0 CE A:LYS109 4.8 36.9 1.0 CA A:TRP58 5.0 25.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:F146 b:35.6 occ:1.00 F2 A:BEF146 0.0 35.6 1.0 BE A:BEF146 1.5 35.9 1.0 F1 A:BEF146 2.4 35.8 1.0 F3 A:BEF146 2.5 32.5 1.0 OD1 A:ASP57 2.5 23.4 1.0 N A:ASN59 2.8 27.7 1.0 N A:TRP58 3.1 23.3 1.0 CB A:TRP58 3.1 25.6 1.0 CG A:ASP57 3.4 24.0 1.0 CA A:TRP58 3.4 25.2 1.0 C A:TRP58 3.6 26.2 1.0 OD2 A:ASP57 3.7 31.0 1.0 ND2 A:ASN59 3.8 37.0 1.0 CA A:THR87 3.9 31.1 1.0 CA A:ASN59 3.9 28.7 1.0 O A:VAL86 3.9 28.7 1.0 CB A:ASN59 3.9 30.2 1.0 N A:ALA88 3.9 33.3 1.0 OG1 A:THR87 4.0 35.3 1.0 CG A:ASN59 4.1 33.3 1.0 C A:ASP57 4.2 21.9 1.0 CB A:THR87 4.4 31.2 1.0 MG A:MG9001 4.4 12.5 1.0 CG A:TRP58 4.4 28.9 1.0 C A:THR87 4.4 31.6 1.0 O A:ASN59 4.6 28.2 1.0 CB A:ASP57 4.6 21.5 1.0 CA A:ASP57 4.7 21.2 1.0 NZ A:LYS109 4.7 36.7 1.0 C A:ASN59 4.7 28.2 1.0 O A:TRP58 4.8 27.3 1.0 C A:VAL86 4.8 28.1 1.0 N A:THR87 4.8 29.7 1.0 CB A:ALA88 4.8 35.7 1.0 OD1 A:ASN59 4.9 39.4 1.0 CE A:LYS109 4.9 36.9 1.0 CD1 A:TRP58 4.9 33.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mg(2+) and Bef(3)(-)-Bound Chey in Complex with Chez(200-214) Solved From A F432 Crystal Grown in Caps (pH 10.5) within 5.0Å range: probe atom residue distance (Å) B Occ A:F146 b:32.5 occ:1.00 F3 A:BEF146 0.0 32.5 1.0 BE A:BEF146 1.5 35.9 1.0 F1 A:BEF146 2.5 35.8 1.0 F2 A:BEF146 2.5 35.6 1.0 OD1 A:ASP57 2.6 23.4 1.0 NZ A:LYS109 2.7 36.7 1.0 CE A:LYS109 2.7 36.9 1.0 N A:ALA88 3.3 33.3 1.0 CB A:ALA88 3.5 35.7 1.0 CG A:ASP57 3.6 24.0 1.0 O A:HOH9070 3.8 37.0 1.0 CA A:ALA88 3.9 35.5 1.0 OD2 A:ASP57 3.9 31.0 1.0 CD A:LYS109 4.0 33.6 1.0 C A:THR87 4.0 31.6 1.0 CA A:THR87 4.2 31.1 1.0 MG A:MG9001 4.2 12.5 1.0 CG A:LYS109 4.6 31.1 1.0 O A:VAL86 4.7 28.7 1.0 CB A:ASP57 4.9 21.5 1.0 N A:TRP58 4.9 23.3 1.0 N A:THR87 4.9 29.7 1.0 N A:ASN59 5.0 27.7 1.0 O A:THR87 5.0 29.7 1.0

J.Guhaniyogi, V.L.Robinson, A.M.Stock. Crystal Structures of Beryllium Fluoride-Free and Beryllium Fluoride-Bound Chey in Complex with the Conserved C-Terminal Peptide of Chez Reveal Dual Binding Modes Specific to Chey Conformation. J.Mol.Biol. V. 359 624 2006.
ISSN: ISSN 0022-2836
PubMed: 16674976
DOI: 10.1016/J.JMB.2006.03.050