Chlorine 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:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Dehydrosqualene Synthase (Crtm) From S. Aureus Complexed with Bph-1162, PDB code: 3tfp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl303 b:21.7 occ:0.50 CLAD A:03L303 0.0 21.7 0.5 CAV A:03L303 1.7 29.0 1.0 CAN A:03L303 2.7 30.1 1.0 CAM A:03L303 2.7 30.9 1.0 O A:ALA157 2.8 20.5 1.0 N A:GLY161 3.1 20.7 1.0 CA A:GLY161 3.3 19.3 1.0 CA A:GLY138 3.3 17.5 1.0 CG A:LEU160 3.8 18.8 1.0 CB A:LEU160 3.9 19.6 1.0 C A:ALA157 3.9 20.4 1.0 CD2 A:LEU160 3.9 24.7 1.0 C A:LEU160 4.0 16.8 1.0 CAP A:03L303 4.0 28.4 1.0 CAO A:03L303 4.0 31.0 1.0 N A:GLY138 4.0 14.1 1.0 CA A:ALA157 4.4 19.6 1.0 CAX A:03L303 4.5 31.4 1.0 CA A:LEU160 4.5 19.8 1.0 O A:ALA134 4.6 15.4 1.0 C A:GLY138 4.6 17.0 1.0 CB A:ALA157 4.7 22.2 1.0 O A:LEU160 4.7 16.9 1.0 C A:GLY161 4.8 17.8 1.0 CD1 A:LEU164 4.8 23.2 1.0 C A:VAL137 5.0 18.2 1.0 N A:LEU160 5.0 17.6 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl303 b:41.4 occ:1.00 CLAE A:03L303 0.0 41.4 1.0 CAW A:03L303 1.7 35.8 1.0 CAI A:03L303 2.6 30.8 1.0 CBB A:03L303 2.7 38.7 1.0 NAR A:03L303 2.9 40.3 1.0 CAQ A:03L303 3.0 40.6 1.0 CAU A:03L303 3.2 39.7 1.0 O A:TYR41 3.4 19.7 1.0 OAB A:03L303 3.5 39.0 1.0 CB A:CYS44 3.5 17.9 1.0 CD1 A:TYR41 3.7 28.9 1.0 CG A:TYR41 3.8 26.2 1.0 CE1 A:TYR41 3.8 29.9 1.0 CD2 A:TYR41 3.9 33.8 1.0 CAL A:03L303 3.9 37.3 1.0 CZ A:TYR41 3.9 36.1 1.0 CAH A:03L303 3.9 31.6 1.0 CAY A:03L303 3.9 42.7 0.8 N A:ARG45 3.9 15.4 1.0 CE2 A:TYR41 4.0 36.0 1.0 CA A:TYR41 4.0 21.4 1.0 CBA A:03L303 4.1 39.5 1.0 C A:TYR41 4.1 20.9 1.0 CG A:ARG45 4.2 30.8 1.0 C A:CYS44 4.3 18.5 1.0 NE A:ARG45 4.4 35.0 1.0 CA A:CYS44 4.4 16.4 1.0 CAJ A:03L303 4.4 40.4 0.8 CB A:TYR41 4.5 21.3 1.0 CA A:ARG45 4.6 17.4 1.0 OH A:TYR41 4.7 40.9 1.0 OD2 A:ASP48 4.7 31.4 0.4 SG A:CYS44 4.7 20.9 1.0 CB A:ARG45 4.8 21.4 1.0 O A:HOH569 4.9 38.0 1.0 CD A:ARG45 4.9 33.6 1.0 O A:CYS44 5.0 19.3 1.0 N A:CYS44 5.0 15.2 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl303 b:39.0 occ:0.50 CLAF A:03L303 0.0 39.0 0.5 CAP A:03L303 1.7 28.4 1.0 O A:HOH569 2.3 38.0 1.0 CAX A:03L303 2.7 31.4 1.0 CAN A:03L303 2.7 30.1 1.0 SAS A:03L303 3.0 45.0 1.0 CAY A:03L303 3.3 42.7 0.8 O A:HOH402 3.4 38.9 1.0 NAR A:03L303 3.4 40.3 1.0 CAQ A:03L303 3.5 40.6 1.0 CBB A:03L303 3.5 38.7 1.0 CG1 A:VAL137 3.8 21.6 1.0 CB A:VAL137 3.9 22.6 1.0 CAO A:03L303 4.0 31.0 1.0 CAV A:03L303 4.0 29.0 1.0 CAJ A:03L303 4.1 40.4 0.8 CB A:ALA134 4.3 15.7 1.0 CG2 A:VAL137 4.3 18.1 1.0 O A:ALA134 4.3 15.4 1.0 CA A:ALA134 4.4 16.0 1.0 CAM A:03L303 4.5 30.9 1.0 CAW A:03L303 4.5 35.8 1.0 CAU A:03L303 4.7 39.7 1.0 C A:ALA134 4.9 16.8 1.0 CAH A:03L303 5.0 31.6 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