Chlorine in PDB 4yrk: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260):
6.1.1.21;

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260), PDB code: 4yrk was solved by C.-Y.Koh, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.910, 118.736, 93.705, 90.00, 91.45, 90.00
R / Rfree (%)	19.9 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260) (pdb code 4yrk). 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 T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260), PDB code: 4yrk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260)


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 T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:33.5 occ:1.00 CL A:4JL502 0.0 33.5 1.0 C4 A:4JL502 1.7 32.3 1.0 C3 A:4JL502 2.7 31.2 1.0 C5 A:4JL502 2.7 32.2 1.0 NH1 A:ARG165 3.0 54.2 1.0 N A:GLU167 3.3 28.1 1.0 C A:GLU167 3.4 24.3 1.0 O A:GLU167 3.4 24.9 1.0 N A:HIS168 3.7 23.2 1.0 NE A:ARG156 3.7 39.7 1.0 CB A:HIS168 3.7 23.2 1.0 CG A:HIS168 3.7 23.4 1.0 CA A:GLU167 3.8 26.1 1.0 CG A:ARG165 3.8 48.0 1.0 O A:ARG165 3.9 40.1 1.0 CD2 A:HIS168 4.0 23.5 1.0 C2 A:4JL502 4.0 31.8 1.0 C6 A:4JL502 4.0 33.4 1.0 C A:ARG166 4.0 30.3 1.0 CZ A:ARG165 4.0 54.1 1.0 CZ A:ARG156 4.0 40.5 1.0 CD A:ARG156 4.1 38.3 1.0 CD A:ARG165 4.1 49.9 1.0 C A:ARG165 4.2 40.7 1.0 ND1 A:HIS168 4.3 24.1 1.0 CA A:HIS168 4.3 22.2 1.0 NH2 A:ARG156 4.3 41.4 1.0 CG A:ARG156 4.4 37.6 1.0 NE A:ARG165 4.4 52.2 1.0 CB A:ARG165 4.5 45.4 1.0 C1 A:4JL502 4.5 33.6 1.0 N A:ARG166 4.5 36.1 1.0 CA A:ARG166 4.5 33.9 1.0 O A:ARG166 4.6 29.0 1.0 NE2 A:HIS168 4.6 24.4 1.0 NH1 A:ARG156 4.6 41.0 1.0 CE1 A:HIS168 4.8 24.3 1.0 O A:CYS154 4.8 22.6 1.0 NH2 A:ARG165 5.0 55.8 1.0 CA A:ARG165 5.0 44.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260)


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 T. Cruzi Histidyl-Trna Synthetase in Complex with (4-Chlorophenyl)Methanol (Chem 260) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:35.5 occ:1.00 CL B:4JL502 0.0 35.5 1.0 C4 B:4JL502 1.7 35.7 1.0 C3 B:4JL502 2.7 33.8 1.0 C5 B:4JL502 2.7 34.9 1.0 N B:GLU167 3.2 25.9 1.0 C B:GLU167 3.3 23.3 1.0 O B:GLU167 3.4 23.0 1.0 N B:HIS168 3.6 21.9 1.0 CA B:GLU167 3.6 24.3 1.0 NE B:ARG156 3.7 37.2 1.0 CB B:HIS168 3.7 21.7 1.0 NH2 B:ARG165 3.7 45.1 1.0 CG B:HIS168 3.8 22.2 1.0 O B:ARG165 3.8 34.4 1.0 C B:ARG166 3.8 27.3 1.0 C2 B:4JL502 4.0 34.9 1.0 C6 B:4JL502 4.0 35.6 1.0 CD2 B:HIS168 4.0 22.2 1.0 CB B:ARG165 4.1 38.1 1.0 C B:ARG165 4.1 34.3 1.0 CD B:ARG156 4.1 35.3 1.0 CZ B:ARG156 4.1 39.5 1.0 CZ B:ARG165 4.2 46.9 1.0 CA B:HIS168 4.3 20.8 1.0 CG B:ARG156 4.4 34.5 1.0 CA B:ARG166 4.4 30.0 1.0 N B:ARG166 4.4 31.1 1.0 O B:ARG166 4.4 26.4 1.0 ND1 B:HIS168 4.4 22.8 1.0 NH2 B:ARG156 4.4 40.6 1.0 C1 B:4JL502 4.5 36.5 1.0 NH1 B:ARG165 4.6 48.5 1.0 NE2 B:HIS168 4.7 22.6 1.0 O B:CYS154 4.7 22.1 1.0 NE B:ARG165 4.7 46.1 1.0 NH1 B:ARG156 4.8 39.7 1.0 CA B:ARG165 4.8 37.3 1.0 CE1 B:HIS168 4.9 22.7 1.0

C.Y.Koh, L.K.Siddaramaiah, R.M.Ranade, J.Nguyen, T.Jian, Z.Zhang, J.R.Gillespie, F.S.Buckner, C.L.Verlinde, E.Fan, W.G.Hol. A Binding Hotspot in Trypanosoma Cruzi Histidyl-Trna Synthetase Revealed By Fragment-Based Crystallographic Cocktail Screens. Acta Crystallogr. D Biol. V. 71 1684 2015CRYSTALLOGR..
ISSN: ESSN 1399-0047
PubMed: 26249349
DOI: 10.1107/S1399004715007683