Chlorine 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:

Bromine	(Br)	2 atoms
Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Prolyl-Trna Synthetase in Complex with Halofuginone and Atp Analogue, PDB code: 4hvc:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1602 b:49.8 occ:1.00 CL1 A:HFG1602 0.0 49.8 1.0 C6 A:HFG1602 1.8 44.0 1.0 C5 A:HFG1602 2.8 41.6 1.0 C7 A:HFG1602 2.8 43.9 1.0 BR1 A:HFG1602 3.2 49.4 1.0 NE2 A:HIS1093 3.4 47.5 1.0 CD2 A:HIS1093 3.4 46.9 1.0 CE1 A:HIS1093 3.6 47.0 1.0 CG A:PRO1120 3.6 34.5 1.0 CG A:HIS1093 3.7 45.6 1.0 ND1 A:HIS1093 3.7 46.5 1.0 CG2 A:VAL1101 4.0 36.4 1.0 CD1 A:LEU1087 4.0 39.2 1.0 C10 A:HFG1602 4.0 39.6 1.0 C8 A:HFG1602 4.1 41.1 1.0 O A:HOH1706 4.1 44.2 1.0 CB A:PHE1097 4.3 42.9 1.0 CB A:PRO1120 4.4 33.8 1.0 CB A:HIS1093 4.5 44.8 1.0 C9 A:HFG1602 4.6 39.1 1.0 O A:HOH1779 4.7 56.1 1.0 CG A:LEU1087 4.8 40.6 1.0 CD A:PRO1120 4.9 33.5 1.0 CD2 A:LEU1087 5.0 41.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1602 b:53.4 occ:1.00 CL1 B:HFG1602 0.0 53.4 1.0 C6 B:HFG1602 1.8 46.9 1.0 C5 B:HFG1602 2.7 44.4 1.0 C7 B:HFG1602 2.8 47.3 1.0 BR1 B:HFG1602 3.3 52.8 1.0 ND1 B:HIS1093 3.4 62.1 1.0 CE1 B:HIS1093 3.4 62.9 1.0 CG B:PRO1120 3.4 36.5 1.0 CG B:HIS1093 3.6 62.3 1.0 NE2 B:HIS1093 3.6 63.8 1.0 CD2 B:HIS1093 3.7 63.6 1.0 CD1 B:LEU1087 3.9 48.3 1.0 C10 B:HFG1602 4.0 41.6 1.0 C8 B:HFG1602 4.1 44.1 1.0 CG2 B:VAL1101 4.2 41.4 1.0 CB B:PRO1120 4.3 35.4 1.0 CB B:HIS1093 4.3 61.6 1.0 CB B:PHE1097 4.3 52.6 1.0 C9 B:HFG1602 4.6 41.9 1.0 CD B:PRO1120 4.6 35.5 1.0 CG B:LEU1087 4.7 49.2 1.0 CD2 B:LEU1087 4.8 49.0 1.0 CG B:PHE1097 5.0 52.8 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