Bromine in PDB 3tfv: Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154, PDB code: 3tfv 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 / 3.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.999, 80.999, 90.737, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 29

The structure of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154 (pdb code 3tfv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154, PDB code: 3tfv:

Bromine binding site 1 out of 1 in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br289 b:94.6 occ:0.80 BRAD A:2CN289 0.0 94.6 0.8 CAW A:2CN289 1.9 90.1 0.8 CAG A:2CN289 2.8 89.0 0.8 CAK A:2CN289 2.8 88.4 0.8 OD2 A:ASP114 3.5 63.6 1.0 CG A:ASP114 3.8 61.9 1.0 CB A:ASP114 3.9 60.7 1.0 CAI A:2CN289 4.1 87.5 0.8 CBA A:2CN289 4.1 87.0 0.8 OH A:TYR129 4.1 39.1 1.0 CE2 A:TYR129 4.2 39.0 1.0 CG2 A:VAL111 4.3 54.5 1.0 OD1 A:ASP48 4.3 69.5 1.0 OD1 A:ASP114 4.5 62.7 1.0 CZ A:TYR129 4.6 39.4 1.0 CAZ A:2CN289 4.6 85.5 0.8 CA A:VAL111 4.7 55.2 1.0 CB A:VAL111 4.9 55.3 1.0 CG1 A:VAL111 4.9 54.8 1.0 O A:THR110 4.9 54.5 1.0

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