Magnesium in PDB 4f6v: Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp.

All present enzymatic activity of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp.:
2.5.1.96;

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp., PDB code: 4f6v was solved by F.-Y.Lin, Y.Zhang, Y.-L.Liu, E.Oldfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.712, 80.712, 90.864, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 26.7

The binding sites of Magnesium atom in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp. (pdb code 4f6v). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp., PDB code: 4f6v:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:60.0 occ:1.00 OAE A:FJP303 2.2 72.2 0.8 O2 A:SRT302 2.8 49.9 1.0 OAA A:ZYM301 2.9 74.3 0.8 OH A:TYR248 3.2 37.2 1.0 ND2 A:ASN168 3.3 36.4 1.0 O4 A:SRT302 3.4 48.4 1.0 PAT A:FJP303 3.4 75.6 0.8 CAM A:FJP303 3.4 65.4 1.0 OAP A:FJP303 3.7 72.6 1.0 NH2 A:ARG171 3.7 26.5 1.0 NH1 A:ARG171 3.8 28.0 1.0 CAT A:ZYM301 3.8 73.0 0.8 OAG A:FJP303 3.9 74.5 0.8 CZ A:ARG171 4.2 27.8 1.0 CAE A:ZYM301 4.2 69.8 0.8 C2 A:SRT302 4.2 51.0 1.0 CAV A:ZYM301 4.4 73.0 0.8 CZ A:TYR248 4.4 36.5 1.0 C4 A:SRT302 4.5 49.0 1.0 CG A:ASN168 4.6 29.3 1.0 OAF A:FJP303 4.6 74.4 0.8 CAJ A:FJP303 4.6 62.7 1.0 CE2 A:TYR248 4.8 31.9 1.0 OAC A:ZYM301 4.8 72.7 0.8 O A:HIS18 4.9 39.2 1.0 C3 A:SRT302 5.0 51.3 1.0 OG A:SER19 5.0 38.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1034, MG2+ and Fmp. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:43.1 occ:1.00 OD1 A:ASN168 2.3 32.0 1.0 OD2 A:ASP172 2.4 29.6 1.0 OAC A:ZYM301 2.4 72.7 0.8 O A:HOH496 2.5 35.3 1.0 O A:HOH495 2.5 31.9 1.0 OAD A:ZYM301 2.5 75.8 0.8 CAT A:ZYM301 3.2 73.0 0.8 CAV A:ZYM301 3.3 73.0 0.8 CG A:ASP172 3.4 25.8 1.0 CG A:ASN168 3.5 29.3 1.0 CB A:ASP172 3.7 24.8 1.0 OD2 A:ASP176 4.1 26.9 1.0 O A:ASN168 4.2 20.1 1.0 ND2 A:ASN168 4.2 36.4 1.0 OAA A:ZYM301 4.2 74.3 0.8 OD1 A:ASP176 4.3 32.8 1.0 CAE A:ZYM301 4.5 69.8 0.8 OAB A:ZYM301 4.5 69.3 0.8 OD1 A:ASP172 4.5 25.0 1.0 NH2 A:ARG171 4.6 26.5 1.0 C A:ASN168 4.6 21.1 1.0 CB A:ASN168 4.6 23.6 1.0 CG A:ASP176 4.6 30.4 1.0 CAU A:ZYM301 4.9 68.8 0.8 N A:ILE169 5.0 21.1 1.0

Y.Zhang, F.-Y.Lin, K.Li, W.Zhu, Y.L.Liu, R.Cao, R.Pang, E.Lee, J.Axelson, M.Hensler, K.Wang, K.J.Molohon, Y.Wang, D.A.Mitchell, V.Nizet, E.Oldfield. Hiv-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis. Acs Med Chem Lett V. 3 402 2012.
ISSN: ISSN 1948-5875
PubMed: 22662288
DOI: 10.1021/ML300038T