Bromine in PDB 4hvc: Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue

All present enzymatic activity of Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue:
6.1.1.15; 6.1.1.17;

The structure of Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue, PDB code: 4hvc was solved by H.Zhou, L.Sun, X.L.Yang, P.Schimmel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.43 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.544, 93.100, 87.004, 90.00, 107.95, 90.00
R / Rfree (%)	20.4 / 22.7

The structure of Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue (pdb code 4hvc). 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 Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue, PDB code: 4hvc:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue


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 Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1602 b:49.4 occ:1.00 BR1 A:HFG1602 0.0 49.4 1.0 C7 A:HFG1602 1.9 43.9 1.0 C8 A:HFG1602 2.8 41.1 1.0 C6 A:HFG1602 2.9 44.0 1.0 CL1 A:HFG1602 3.2 49.8 1.0 CG2 A:VAL1101 3.3 36.4 1.0 O A:PHE1097 3.4 43.5 1.0 CB A:PRO1120 3.6 33.8 1.0 CB A:GLU1100 3.6 39.4 1.0 N A:VAL1101 3.8 38.1 1.0 C A:GLU1100 3.8 38.4 1.0 CG A:PRO1120 3.9 34.5 1.0 CA A:VAL1101 4.1 36.5 1.0 CB A:PHE1097 4.1 42.9 1.0 C9 A:HFG1602 4.1 39.1 1.0 O A:GLU1100 4.1 37.4 1.0 C5 A:HFG1602 4.2 41.6 1.0 C A:PHE1097 4.2 43.9 1.0 CA A:GLU1100 4.2 39.9 1.0 CB A:VAL1101 4.3 36.9 1.0 OE1 A:GLU1100 4.3 39.8 1.0 C10 A:HFG1602 4.6 39.6 1.0 CA A:PHE1097 4.7 44.0 1.0 N A:GLU1100 4.7 41.4 1.0 CG A:PHE1097 4.8 43.5 1.0 CG A:GLU1100 4.8 41.6 1.0 CD1 A:PHE1097 4.9 43.8 1.0 CD A:GLU1100 5.0 42.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue


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 Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1602 b:52.8 occ:1.00 BR1 B:HFG1602 0.0 52.8 1.0 C7 B:HFG1602 1.9 47.3 1.0 C8 B:HFG1602 2.9 44.1 1.0 C6 B:HFG1602 2.9 46.9 1.0 O B:PHE1097 3.3 51.0 1.0 CL1 B:HFG1602 3.3 53.4 1.0 CG2 B:VAL1101 3.4 41.4 1.0 CB B:PRO1120 3.5 35.4 1.0 CB B:GLU1100 3.6 44.5 1.0 N B:VAL1101 3.8 42.0 1.0 CG B:PRO1120 3.8 36.5 1.0 C B:GLU1100 3.8 42.3 1.0 CB B:PHE1097 4.0 52.6 1.0 C9 B:HFG1602 4.1 41.9 1.0 CA B:VAL1101 4.2 40.0 1.0 C B:PHE1097 4.2 52.5 1.0 C5 B:HFG1602 4.2 44.4 1.0 CA B:GLU1100 4.2 44.3 1.0 O B:GLU1100 4.2 41.8 1.0 OE1 B:GLU1100 4.2 47.1 1.0 CB B:VAL1101 4.3 41.1 1.0 CA B:PHE1097 4.6 53.6 1.0 N B:GLU1100 4.7 45.9 1.0 C10 B:HFG1602 4.7 41.6 1.0 CG B:PHE1097 4.7 52.8 1.0 CG B:GLU1100 4.7 46.5 1.0 CD1 B:PHE1097 4.9 52.8 1.0 CG B:ARG1152 4.9 35.0 1.0 CD B:GLU1100 4.9 48.3 1.0 CA B:PRO1120 5.0 34.4 1.0

H.Zhou, L.Sun, X.L.Yang, P.Schimmel. Atp-Directed Capture of Bioactive Herbal-Based Medicine on Human Trna Synthetase. Nature V. 494 121 2012.
ISSN: ISSN 0028-0836
PubMed: 23263184
DOI: 10.1038/NATURE11774