Magnesium in PDB 4f6x: Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112

All present enzymatic activity of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112:
2.5.1.96;

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112, PDB code: 4f6x 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)	26.25 / 1.98
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.194, 80.194, 91.333, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 23.8

The binding sites of Magnesium atom in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112 (pdb code 4f6x). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112, PDB code: 4f6x:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112


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-1112 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:36.9 occ:1.00 O A:HOH561 2.2 29.8 1.0 ND2 A:ASN168 2.2 24.9 1.0 O A:HOH401 2.2 31.4 1.0 OD2 A:ASP172 2.3 23.4 1.0 O A:HOH402 2.4 40.2 1.0 O A:HOH403 2.5 33.8 1.0 CG A:ASP172 3.2 28.2 1.0 CG A:ASN168 3.3 29.9 1.0 CB A:ASP172 3.5 22.1 1.0 OD1 A:ASN168 3.7 40.6 1.0 OD1 A:ASP176 4.0 27.6 1.0 O A:ASN168 4.0 22.7 1.0 OD2 A:ASP176 4.0 30.0 1.0 OAD A:ZYL301 4.1 48.1 1.0 O A:HOH510 4.2 39.6 1.0 OD1 A:ASP172 4.3 25.1 1.0 NH2 A:ARG171 4.3 36.9 1.0 CAS A:ZYL301 4.4 49.7 1.0 C A:ASN168 4.4 22.9 1.0 OE1 A:GLU175 4.4 49.0 1.0 CG A:ASP176 4.5 29.7 1.0 CB A:ASN168 4.5 29.8 1.0 OAB A:ZYL301 4.6 50.0 1.0 N A:ILE169 4.9 20.8 1.0 CA A:ASN168 5.0 21.4 1.0 CA A:ASP172 5.0 24.6 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112


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-1112 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:48.1 occ:1.00 O A:HOH573 2.8 35.6 1.0 OAC A:ZYL301 2.8 39.2 0.0 O A:HOH571 2.8 44.1 1.0 OE1 A:GLN165 3.2 27.6 1.0 O A:HOH575 3.4 47.4 1.0 OAD A:ZYL301 3.4 48.1 1.0 O A:HOH577 3.4 37.7 1.0 CAG A:ZYL301 3.4 42.8 1.0 O A:VAL133 3.4 22.8 1.0 CAX A:ZYL301 3.7 43.6 1.0 CAS A:ZYL301 3.9 49.7 1.0 CAF A:ZYL301 3.9 43.9 1.0 NH1 A:ARG45 3.9 38.4 1.0 CG2 A:VAL133 4.0 19.2 1.0 CB A:VAL133 4.0 26.5 1.0 CD A:GLN165 4.2 31.1 1.0 CAW A:ZYL301 4.2 39.6 1.0 OD2 A:ASP48 4.2 27.3 0.5 C A:VAL133 4.2 21.5 1.0 OD1 A:ASP48 4.3 35.4 0.5 CG A:ASP48 4.6 29.8 0.5 CAT A:ZYL301 4.6 40.2 1.0 NE2 A:GLN165 4.6 33.2 1.0 CG A:ASP48 4.6 33.9 0.5 O A:HOH498 4.6 42.2 1.0 NAY A:ZYL301 4.6 45.0 1.0 OAB A:ZYL301 4.6 50.0 1.0 OD1 A:ASP48 4.7 32.4 0.5 CA A:VAL133 4.8 18.6 1.0 OD2 A:ASP48 4.8 36.1 0.5 CB A:ALA134 4.8 20.5 1.0 CAQ A:ZYL301 4.9 40.5 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1112 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:45.0 occ:1.00 CAI A:ZYL301 2.2 48.1 1.0 OAE A:ZYL301 2.7 42.7 0.6 O1 A:TAR305 2.8 40.9 1.0 CAV A:ZYL301 2.8 42.3 0.0 OH A:TYR248 2.9 39.4 1.0 O2 A:TAR305 3.0 46.4 1.0 C2 A:TAR305 3.3 47.8 1.0 CAJ A:ZYL301 3.4 47.4 1.0 C1 A:TAR305 3.4 43.7 1.0 NH1 A:ARG171 3.6 34.2 1.0 OG A:SER19 3.9 37.2 1.0 CZ A:TYR248 3.9 38.3 1.0 OD1 A:ASN168 3.9 40.6 1.0 CB A:SER19 4.0 34.2 1.0 NH2 A:ARG171 4.0 36.9 1.0 O A:HIS18 4.0 31.6 1.0 CE2 A:TYR248 4.1 34.5 1.0 CAW A:ZYL301 4.1 39.6 1.0 CZ A:ARG171 4.3 37.1 1.0 NE2 A:HIS18 4.5 36.0 1.0 NAY A:ZYL301 4.6 45.0 1.0 CA A:SER19 4.6 33.6 1.0 O11 A:TAR305 4.6 41.7 1.0 CD2 A:HIS18 4.8 37.5 1.0 C3 A:TAR305 4.8 48.0 1.0 CAX A:ZYL301 4.9 43.6 1.0 CE1 A:HIS18 5.0 40.0 1.0 C A:HIS18 5.0 37.5 1.0 O4 A:TAR305 5.0 42.8 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