Magnesium in PDB 8t88: Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound

The structure of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound, PDB code: 8t88 was solved by M.Fellner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.99 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.743, 74.271, 73.638, 90, 91.7, 90
R / Rfree (%)	15.7 / 18.5

The binding sites of Magnesium atom in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound (pdb code 8t88). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound, PDB code: 8t88:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:28.3 occ:0.92 OD1 A:ASN273 2.0 25.6 1.0 O A:HOH531 2.1 26.6 0.9 O A:HOH575 2.1 32.2 0.9 CG A:ASN273 3.2 23.5 1.0 HD21 A:ASN273 3.6 41.5 1.0 ND2 A:ASN273 3.8 34.6 1.0 HA A:ASN273 3.9 33.2 1.0 O A:HOH533 4.1 38.6 1.0 O A:ASP269 4.3 24.9 1.0 H A:ASN273 4.3 29.2 1.0 N A:ASN273 4.4 24.3 1.0 CB A:ASN273 4.4 25.1 1.0 CA A:ASN273 4.4 27.6 1.0 HB2 A:LEU272 4.5 31.1 1.0 HB3 A:LEU272 4.6 31.1 1.0 HD22 A:ASN273 4.7 41.5 1.0 HB3 A:ASN273 4.9 30.1 1.0 C A:LEU272 4.9 24.6 1.0

Magnesium binding site 2 out of 2 in the Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fphe, Staphylococcus Aureus Fluorophosphonate-Binding Serine Hydrolases E, Oxadiazolone JJ004 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:21.3 occ:0.92 O B:HOH458 2.1 25.4 1.0 O B:HOH513 2.1 24.2 0.9 NE2 B:HIS149 2.1 27.3 1.0 O B:HOH436 2.1 23.4 0.9 CE1 B:HIS149 3.0 27.6 1.0 HE1 B:HIS149 3.1 33.1 1.0 CD2 B:HIS149 3.2 26.4 1.0 HD2 B:HIS149 3.4 31.6 1.0 HG2 B:GLU154 4.1 35.5 1.0 OG1 B:THR153 4.1 26.8 1.0 ND1 B:HIS149 4.2 25.9 1.0 OH B:TYR191 4.2 41.8 1.0 OE1 B:GLU157 4.3 37.6 1.0 CG B:HIS149 4.3 27.4 1.0 HH B:TYR191 4.3 50.2 1.0 HG3 B:GLU154 4.4 35.5 1.0 OE2 B:GLU154 4.5 32.5 1.0 HG1 B:THR153 4.5 32.1 1.0 CG B:GLU154 4.6 29.6 1.0 OE2 B:GLU157 4.7 44.4 1.0 O B:HOH573 4.8 35.2 1.0 CD B:GLU157 4.9 39.6 1.0

J.Jo, T.Upadhyay, E.C.Woods, K.W.Park, N.J.Pedowitz, J.Jaworek-Korjakowska, S.Wang, T.A.Valdez, M.Fellner, M.Bogyo. Development of Oxadiazolone Activity-Based Probes Targeting Fphe For Specific Detection of Staphylococcus Aureus Infections. J.Am.Chem.Soc. 2024.
ISSN: ESSN 1520-5126
PubMed: 38411555
DOI: 10.1021/JACS.3C13974