Bromine in PDB 3dp0: Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M, PDB code: 3dp0 was solved by L.Zhang, L.He, X.Liu, H.Liu, X.Shen, H.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.070, 100.550, 186.487, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.7

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Bromine atom in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M (pdb code 3dp0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M, PDB code: 3dp0:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range: probe atom residue distance (Å) B Occ B:Br162 b:76.0 occ:1.00 BRAD B:2BC162 0.0 76.0 1.0 CAR B:2BC162 1.9 68.8 1.0 CAS B:2BC162 2.8 73.0 1.0 CAM B:2BC162 2.9 65.6 1.0 OAB B:2BC162 3.0 68.2 1.0 O A:HOH214 3.2 32.5 1.0 CB A:PHE59 3.5 20.2 1.0 NE B:ARG158 3.6 46.6 1.0 NH2 B:ARG158 3.7 46.1 1.0 CB B:PRO22 3.7 16.5 1.0 CG A:PHE59 3.8 17.5 1.0 CZ B:ARG158 3.9 46.7 1.0 CAW B:2BC162 4.1 70.8 1.0 CAU B:2BC162 4.2 60.3 1.0 CD1 A:PHE59 4.2 16.6 1.0 CD2 A:PHE59 4.3 17.5 1.0 CG B:PRO22 4.3 17.8 1.0 CD B:ARG158 4.6 47.1 1.0 CB A:LYS62 4.6 31.0 1.0 CAT B:2BC162 4.7 67.7 1.0 O A:PRO60 4.7 29.8 1.0 NH1 B:ARG158 4.8 44.8 1.0 CG B:ARG158 5.0 47.3 1.0 CA A:PHE59 5.0 22.6 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range: probe atom residue distance (Å) B Occ B:Br162 b:82.7 occ:1.00 BRAE B:2BC162 0.0 82.7 1.0 CAW B:2BC162 1.9 70.8 1.0 O B:GLU159 2.8 59.4 1.0 CAS B:2BC162 2.8 73.0 1.0 CAT B:2BC162 2.9 67.7 1.0 OAB B:2BC162 3.0 68.2 1.0 N B:GLU159 3.0 55.9 1.0 OAC B:2BC162 3.1 65.5 1.0 CA B:GLU159 3.4 58.8 1.0 C B:GLU159 3.5 59.1 1.0 CG B:ARG158 3.7 47.3 1.0 C B:ARG158 3.8 52.5 1.0 CAR B:2BC162 4.1 68.8 1.0 CAU B:2BC162 4.2 60.3 1.0 CG A:LYS62 4.2 32.6 1.0 CA B:ARG158 4.3 49.4 1.0 CB B:ARG158 4.3 47.5 1.0 CE A:LYS62 4.6 35.1 1.0 CAM B:2BC162 4.7 65.6 1.0 NZ A:LYS62 4.7 37.2 1.0 O B:ARG158 4.7 51.4 1.0 CB B:GLU159 4.9 61.3 1.0 CD A:LYS62 5.0 34.6 1.0

L.He, L.Zhang, X.Liu, X.Li, M.Zheng, H.Li, K.Yu, K.Chen, X.Shen, H.Jiang, H.Liu. Discovering Potent Inhibitors Against the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) of Helicobacter Pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination. J.Med.Chem. V. 52 2465 2009.
ISSN: ISSN 0022-2623
PubMed: 19309082
DOI: 10.1021/JM8015602