Bromine in PDB 2glp: Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1, PDB code: 2glp was solved by L.Zhang, W.Liu, X.Shen, H.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.003, 100.578, 186.472, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.5

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1 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 Complexed with Compound 1 (pdb code 2glp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1, PDB code: 2glp:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1


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 Complexed with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3001 b:70.6 occ:1.00 BRAT A:BDE3001 0.0 70.6 1.0 CAM A:BDE3001 1.9 70.8 1.0 CAN A:BDE3001 2.8 72.0 1.0 CAL A:BDE3001 2.9 70.0 1.0 OAS A:BDE3001 3.0 71.4 1.0 O A:HOH3039 3.4 30.9 1.0 CB A:PHE59 3.6 19.9 1.0 CG A:PHE59 3.6 19.2 1.0 CD1 A:PHE59 3.9 17.7 1.0 CB B:PRO22 4.0 19.7 1.0 CAO A:BDE3001 4.1 73.2 1.0 CD2 A:PHE59 4.1 18.9 1.0 CAK A:BDE3001 4.2 69.6 1.0 CB A:LYS62 4.3 30.3 1.0 NH2 B:ARG158 4.4 58.5 1.0 CG B:PRO22 4.5 20.4 1.0 CZ B:ARG158 4.5 58.2 1.0 NE B:ARG158 4.7 57.3 1.0 CE1 A:PHE59 4.7 17.9 1.0 CAP A:BDE3001 4.7 71.9 1.0 CD B:ARG158 4.8 55.3 1.0 CG A:LYS62 4.8 35.2 1.0 CE2 A:PHE59 4.8 20.2 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1


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 Complexed with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3001 b:79.9 occ:1.00 BRAR A:BDE3001 0.0 79.9 1.0 CAO A:BDE3001 1.9 73.2 1.0 CAN A:BDE3001 2.8 72.0 1.0 CAP A:BDE3001 2.9 71.9 1.0 N B:GLU159 3.0 55.1 1.0 OAS A:BDE3001 3.0 71.4 1.0 OAQ A:BDE3001 3.1 71.6 1.0 CA B:GLU159 3.5 57.5 1.0 C B:GLU159 3.9 57.9 1.0 O B:GLU159 3.9 58.4 1.0 C B:ARG158 4.0 52.0 1.0 CAM A:BDE3001 4.2 70.8 1.0 CAK A:BDE3001 4.2 69.6 1.0 CA B:ARG158 4.2 49.9 1.0 CE A:LYS62 4.3 40.1 1.0 CG A:LYS62 4.4 35.2 1.0 CB B:ARG158 4.5 50.3 1.0 OXT B:GLU159 4.6 58.6 1.0 NZ A:LYS62 4.7 43.0 1.0 CAL A:BDE3001 4.7 70.0 1.0 OE1 B:GLU159 4.8 62.3 1.0 CD A:LYS62 4.9 39.5 1.0 CD B:GLU159 4.9 62.2 1.0 CB B:GLU159 5.0 58.5 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br3002 b:91.5 occ:1.00 BRAT C:BDE3002 0.0 91.5 1.0 CAM C:BDE3002 1.9 83.5 1.0 CAN C:BDE3002 2.9 83.3 1.0 CAL C:BDE3002 2.9 81.6 1.0 OAS C:BDE3002 3.1 82.8 1.0 CD1 D:ILE64 3.4 19.8 1.0 CAO C:BDE3002 4.2 82.4 1.0 CAK C:BDE3002 4.2 78.5 1.0 CG2 C:ILE98 4.2 37.3 1.0 CD2 C:TYR100 4.2 50.7 1.0 CD1 C:ILE98 4.7 39.8 1.0 CAP C:BDE3002 4.7 80.5 1.0 O C:HOH3070 4.7 40.0 1.0 CE1 D:PHE59 4.7 21.3 1.0 CG1 D:ILE64 4.8 19.1 1.0 CE2 C:TYR100 4.8 51.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(Fabz) From Helicobacter Pylori Complexed with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br3002 b:87.0 occ:1.00 BRAR C:BDE3002 0.0 87.0 1.0 CAO C:BDE3002 1.9 82.4 1.0 CAN C:BDE3002 2.8 83.3 1.0 CAP C:BDE3002 2.9 80.5 1.0 OAS C:BDE3002 3.0 82.8 1.0 OAQ C:BDE3002 3.1 80.8 1.0 NE C:ARG158 3.7 51.9 1.0 CZ C:ARG158 3.8 52.7 1.0 CG D:PHE59 3.9 23.5 1.0 CD C:ARG158 4.0 51.2 1.0 CD1 D:PHE59 4.1 23.4 1.0 NH1 C:ARG158 4.1 52.9 1.0 CB C:PRO22 4.1 18.0 1.0 CAM C:BDE3002 4.1 83.5 1.0 CAK C:BDE3002 4.1 78.5 1.0 CB D:PHE59 4.1 22.4 1.0 NH2 C:ARG158 4.3 51.7 1.0 O D:HOH1035 4.4 31.6 1.0 CG C:PRO22 4.4 17.7 1.0 CD2 D:PHE59 4.4 21.9 1.0 CG C:ARG158 4.6 51.1 1.0 CE1 D:PHE59 4.6 21.3 1.0 CAL C:BDE3002 4.6 81.6 1.0 O C:HOH3070 4.9 40.0 1.0 CE2 D:PHE59 5.0 22.9 1.0 CD D:LYS62 5.0 38.1 1.0 CG1 C:ILE98 5.0 38.9 1.0

L.Zhang, W.Liu, T.Hu, L.Du, C.Luo, K.Chen, X.Shen, H.Jiang. Structural Basis For Catalytic and Inhibitory Mechanisms of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz). J.Biol.Chem. V. 283 5370 2008.
ISSN: ISSN 0021-9258
PubMed: 18093984
DOI: 10.1074/JBC.M705566200