Fluorine in PDB 2fmk: Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0)

The structure of Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0), PDB code: 2fmk 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)	30.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	54.189, 61.953, 36.617, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.2

The structure of Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0) (pdb code 2fmk). 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 MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0), PDB code: 2fmk:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0)


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 MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:6.0 occ:1.00 F1 A:BEF501 0.0 6.0 1.0 BE A:BEF501 1.5 5.2 1.0 MG A:MG9001 1.9 7.4 1.0 F2 A:BEF501 2.5 5.2 1.0 F3 A:BEF501 2.5 3.7 1.0 OD1 A:ASP57 2.7 3.0 1.0 OD2 A:ASP57 2.8 4.0 1.0 O A:ASN59 2.9 4.7 1.0 O A:HOH9035 3.0 9.4 1.0 O A:HOH9003 3.0 3.2 1.0 CG A:ASP57 3.1 2.3 1.0 O A:HOH9036 3.2 19.2 1.0 CB A:ASN59 3.3 5.1 1.0 O A:HOH9009 3.4 8.3 1.0 N A:ASN59 3.6 4.2 1.0 CA A:ASN59 3.7 4.6 1.0 C A:ASN59 3.7 4.5 1.0 ND2 A:ASN59 4.1 9.0 1.0 OD1 A:ASP13 4.1 5.3 1.0 CG A:ASN59 4.1 6.8 1.0 NZ A:LYS109 4.3 2.0 1.0 CB A:ASP57 4.6 2.7 1.0 C A:TRP58 4.6 4.1 1.0 N A:TRP58 4.6 3.3 1.0 O A:HOH9037 4.7 20.1 1.0 OG1 A:THR87 5.0 5.3 1.0 N A:MET60 5.0 4.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0)


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 MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:5.2 occ:1.00 F2 A:BEF501 0.0 5.2 1.0 BE A:BEF501 1.5 5.2 1.0 F3 A:BEF501 2.5 3.7 1.0 F1 A:BEF501 2.5 6.0 1.0 OD1 A:ASP57 2.5 3.0 1.0 OG1 A:THR87 2.6 5.3 1.0 N A:ASN59 2.8 4.2 1.0 N A:TRP58 3.2 3.3 1.0 CB A:TRP58 3.4 4.1 1.0 CB A:THR87 3.4 5.1 1.0 CG A:ASP57 3.5 2.3 1.0 ND2 A:ASN59 3.6 9.0 1.0 CA A:TRP58 3.6 3.6 1.0 C A:TRP58 3.6 4.1 1.0 CG A:ASN59 3.7 6.8 1.0 CB A:ASN59 3.7 5.1 1.0 N A:ALA88 3.8 5.8 1.0 CA A:ASN59 3.8 4.6 1.0 CA A:THR87 3.9 4.8 1.0 OD2 A:ASP57 4.0 4.0 1.0 MG A:MG9001 4.1 7.4 1.0 O A:HOH9036 4.2 19.2 1.0 C A:ASP57 4.3 3.0 1.0 C A:THR87 4.3 5.1 1.0 OD1 A:ASN59 4.4 7.6 1.0 O A:ASN59 4.4 4.7 1.0 N A:GLU89 4.4 7.4 1.0 C A:ASN59 4.5 4.5 1.0 CB A:ASP57 4.6 2.7 1.0 CA A:ASP57 4.6 2.5 1.0 O A:HOH9009 4.6 8.3 1.0 CG A:TRP58 4.7 4.1 1.0 CA A:ALA88 4.7 6.5 1.0 CB A:ALA88 4.8 6.7 1.0 CG2 A:THR87 4.8 4.8 1.0 O A:TRP58 4.8 3.8 1.0 CB A:GLU89 4.8 7.8 1.0 NZ A:LYS109 4.9 2.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0)


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 MG2+ and BEF3- Bound Chey in Complex with Chez 200-214 Solved From A P2(1)2(1)2 Crystal Grown in Mes (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:3.7 occ:1.00 F3 A:BEF501 0.0 3.7 1.0 BE A:BEF501 1.5 5.2 1.0 F2 A:BEF501 2.5 5.2 1.0 F1 A:BEF501 2.5 6.0 1.0 OD1 A:ASP57 2.6 3.0 1.0 O A:HOH9009 2.7 8.3 1.0 NZ A:LYS109 2.9 2.0 1.0 N A:ALA88 2.9 5.8 1.0 CD A:LYS109 3.5 4.1 1.0 CE A:LYS109 3.5 2.0 1.0 CB A:ALA88 3.6 6.7 1.0 CA A:THR87 3.6 4.8 1.0 CG A:ASP57 3.7 2.3 1.0 C A:THR87 3.7 5.1 1.0 OG1 A:THR87 3.8 5.3 1.0 O A:HOH9036 3.8 19.2 1.0 O A:HOH9003 3.9 3.2 1.0 CA A:ALA88 3.9 6.5 1.0 MG A:MG9001 4.0 7.4 1.0 OD2 A:ASP57 4.1 4.0 1.0 CB A:THR87 4.2 5.1 1.0 O A:VAL86 4.7 5.2 1.0 CG A:LYS109 4.7 3.9 1.0 N A:THR87 4.8 4.7 1.0 N A:GLU89 4.8 7.4 1.0 C A:ALA88 4.9 7.1 1.0 ND2 A:ASN59 4.9 9.0 1.0 N A:TRP58 4.9 3.3 1.0 O A:THR87 4.9 5.1 1.0 OD2 A:ASP12 5.0 4.8 1.0 CB A:ASP57 5.0 2.7 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