Magnesium in PDB 3tfp: Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162, PDB code: 3tfp was solved by F.-Y.Lin, Y.-L.Liu, Y.Zhang, E.Oldfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.11 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.246, 80.246, 92.196, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 24.1

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162 (pdb code 3tfp). 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-1162, PDB code: 3tfp:
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-1162


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-1162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:49.2 occ:1.00 O A:HOH471 1.8 31.0 1.0 O A:HOH578 1.9 26.2 1.0 O A:HOH568 2.0 39.9 1.0 O A:HOH401 2.6 33.2 1.0 O A:HOH501 3.6 25.5 1.0 OD2 A:ASP172 3.8 21.0 1.0 OD2 A:ASP176 3.9 22.7 1.0 OD1 A:ASP176 4.0 19.0 1.0 NE2 A:GLN165 4.1 21.3 1.0 CG A:ASP176 4.3 21.6 1.0 MG A:MG302 4.6 49.7 1.0 OAC A:03L303 4.7 42.2 1.0 CB A:ASN168 4.7 19.9 1.0 CB A:ASP172 4.7 18.6 1.0 CG A:ASP172 4.7 23.8 1.0 O A:HOH572 4.9 41.5 1.0 CE2 A:TYR183 4.9 20.9 1.0 O A:ASN168 4.9 18.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162


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-1162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:49.7 occ:1.00 O A:HOH570 2.6 47.1 1.0 OAC A:03L303 2.8 42.2 1.0 OD1 A:ASP48 2.9 27.5 0.6 O A:HOH568 2.9 39.9 1.0 OD2 A:ASP48 3.0 30.1 0.6 CG A:ASP48 3.2 29.9 0.6 CAK A:03L303 3.4 35.9 1.0 CAT A:03L303 3.7 40.4 1.0 CAZ A:03L303 3.9 40.4 1.0 O A:HOH401 4.1 33.2 1.0 NH2 A:ARG45 4.1 33.4 1.0 CAF A:03L303 4.4 37.1 1.0 O A:HOH572 4.5 41.5 1.0 MG A:MG301 4.6 49.2 1.0 CB A:ASP48 4.7 26.2 0.6 CB A:ASP48 4.7 26.2 0.4 OAA A:03L303 4.7 39.1 1.0 OH A:TYR129 4.9 35.5 1.0 CG A:ASP48 5.0 26.9 0.4

F.Y.Lin, Y.Zhang, M.Hensler, Y.L.Liu, O.A.Chow, W.Zhu, K.Wang, R.Pang, W.Thienphrapa, V.Nizet, E.Oldfield. Dual Dehydrosqualene/Squalene Synthase Inhibitors: Leads For Innate Immune System-Based Therapeutics. Chemmedchem V. 7 561 2012.
ISSN: ISSN 1860-7179
PubMed: 22290830
DOI: 10.1002/CMDC.201100589