Fluorine in PDB 2y2o: Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9)

All present enzymatic activity of Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9):
2.4.1.129;

The structure of Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9), PDB code: 2y2o was solved by C.Contreras-Martel, A.Amoroso, E.C.Woon, A.Zervosen, S.Inglis, A.Martins, O.Verlaine, A.Rydzik, V.Job, A.Luxen, B.Joris, C.J.Schofield, A.Dessen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.92 / 1.88
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	97.575, 149.109, 97.702, 90.00, 90.00, 90.00
R / Rfree (%)	22.158 / 26.403

The structure of Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9) also contains other interesting chemical elements:

Chlorine	(Cl)	14 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9) (pdb code 2y2o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9), PDB code: 2y2o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:63.7 occ:1.00 F15 A:EO91000 0.0 63.7 1.0 C14 A:EO91000 1.4 59.9 1.0 C7 A:EO91000 2.3 55.0 1.0 C13 A:EO91000 2.4 60.4 1.0 C5 A:EO91000 2.7 60.6 1.0 O A:THR655 2.9 42.5 1.0 CA A:GLY656 3.1 46.9 1.0 C A:THR655 3.1 48.7 1.0 N4 A:EO91000 3.2 58.5 1.0 N A:GLY656 3.2 42.3 1.0 O A:THR654 3.3 39.4 1.0 O6 A:EO91000 3.3 50.1 1.0 O A:HOH2080 3.6 60.2 1.0 C8 A:EO91000 3.6 51.5 1.0 C12 A:EO91000 3.7 49.4 1.0 C A:GLY656 3.9 48.1 1.0 O A:GLY656 4.0 56.6 1.0 CA A:THR655 4.0 42.5 1.0 C A:THR654 4.1 39.0 1.0 C11 A:EO91000 4.2 43.2 1.0 C3 A:EO91000 4.4 53.4 1.0 C16 A:EO91000 4.4 39.1 1.0 N A:THR655 4.4 41.1 1.0 CG2 A:THR654 4.5 38.8 1.0 F9 A:EO91000 4.7 63.4 1.0 CB A:THR654 4.8 45.1 1.0 N A:GLN657 4.9 45.3 1.0

Fluorine binding site 2 out of 2 in the Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Penicillin-Binding Protein 1B (Pbp-1B) in Complex with An Alkyl Boronate (EO9) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1000 b:63.4 occ:1.00 F9 A:EO91000 0.0 63.4 1.0 C8 A:EO91000 1.3 51.5 1.0 C7 A:EO91000 2.3 55.0 1.0 C11 A:EO91000 2.4 43.2 1.0 C5 A:EO91000 2.8 60.6 1.0 CE1 A:TYR498 3.2 46.9 1.0 O6 A:EO91000 3.3 50.1 1.0 N4 A:EO91000 3.5 58.5 1.0 CD1 A:TYR498 3.5 50.1 1.0 C14 A:EO91000 3.6 59.9 1.0 C12 A:EO91000 3.6 49.4 1.0 CZ A:TYR498 3.6 54.8 1.0 N A:ALA499 3.7 54.2 1.0 O A:HOH2080 4.0 60.2 1.0 OH A:TYR498 4.1 57.0 1.0 C13 A:EO91000 4.1 60.4 1.0 CG A:TYR498 4.3 48.3 1.0 CE2 A:TYR498 4.3 49.0 1.0 CA A:ALA499 4.4 57.8 1.0 C3 A:EO91000 4.4 53.4 1.0 CB A:ALA499 4.4 51.9 1.0 O2 A:EO91000 4.5 50.7 1.0 CD2 A:TYR498 4.6 54.3 1.0 C A:TYR498 4.6 52.6 1.0 F15 A:EO91000 4.7 63.7 1.0 CA A:TYR498 4.9 51.2 1.0 CB A:THR654 4.9 45.1 1.0

C.Contreras-Martel, A.Amoroso, E.C.Woon, A.Zervosen, S.Inglis, A.Martins, O.Verlaine, A.Rydzik, V.Job, A.Luxen, B.Joris, C.J.Schofield, A.Dessen. Structure-Guided Design of Cell Wall Biosynthesis Inhibitors That Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa). Acs Chem.Biol. V. 6 943 2011.
ISSN: ISSN 1554-8929
PubMed: 21732689
DOI: 10.1021/CB2001846