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Bromine in PDB 4yri: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)

Enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166):
6.1.1.21;

Protein crystallography data

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166), PDB code: 4yri 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 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.382, 118.685, 66.108, 90.00, 92.68, 90.00
R / Rfree (%) 19 / 22.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166) (pdb code 4yri). 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 T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166), PDB code: 4yri:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4yri

Go back to Bromine Binding Sites List in 4yri
Bromine binding site 1 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)


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 T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:26.9
occ:0.70
BR A:4JH502 0.0 26.9 0.7
C1 A:4JH502 1.1 30.5 0.3
C A:4JH502 1.2 29.4 0.3
C6 A:4JH502 1.3 32.6 0.3
N A:4JH502 1.4 28.6 0.3
C5 A:4JH502 1.9 27.0 0.7
C2 A:4JH502 2.5 31.4 0.3
C5 A:4JH502 2.7 33.8 0.3
C4 A:4JH502 2.8 26.2 0.7
C6 A:4JH502 2.8 27.0 0.7
C3 A:4JH502 3.4 32.5 0.3
C A:GLU167 3.5 24.8 1.0
O A:GLU167 3.5 24.8 1.0
C4 A:4JH502 3.5 33.3 0.3
NE A:ARG156 3.6 39.6 1.0
N A:GLU167 3.8 27.8 1.0
N A:HIS168 3.9 23.5 1.0
O A:ARG165 3.9 36.3 1.0
CG A:HIS168 3.9 25.2 1.0
CB A:HIS168 3.9 24.2 1.0
CA A:GLU167 3.9 25.6 1.0
CZ A:ARG156 4.0 40.5 1.0
CD A:ARG156 4.0 38.4 1.0
C A:ARG166 4.0 30.1 1.0
CD2 A:HIS168 4.1 25.7 1.0
BR A:4JH502 4.1 39.3 0.3
NH2 A:ARG165 4.1 43.0 1.0
C3 A:4JH502 4.1 27.3 0.7
C1 A:4JH502 4.2 27.8 0.7
CB A:ARG165 4.2 39.3 1.0
C A:ARG165 4.2 36.8 1.0
NH2 A:ARG156 4.3 41.8 1.0
CZ A:ARG165 4.4 44.4 1.0
CG A:ARG156 4.4 37.7 1.0
O A:ARG166 4.4 29.2 1.0
ND1 A:HIS168 4.5 25.7 1.0
CA A:HIS168 4.5 22.9 1.0
O1 A:GOL503 4.5 23.2 0.5
CA A:ARG166 4.5 32.8 1.0
N A:ARG166 4.5 34.1 1.0
C2 A:4JH502 4.6 26.8 0.7
NH1 A:ARG156 4.7 40.5 1.0
NE2 A:HIS168 4.7 26.3 1.0
NH1 A:ARG165 4.8 45.7 1.0
NE A:ARG165 4.8 43.6 1.0
O2 A:GOL503 4.8 23.8 0.5
CE1 A:HIS168 4.9 25.9 1.0
CA A:ARG165 5.0 39.1 1.0

Bromine binding site 2 out of 2 in 4yri

Go back to Bromine Binding Sites List in 4yri
Bromine binding site 2 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)


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 T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:39.3
occ:0.30
BR A:4JH502 0.0 39.3 0.3
C3 A:4JH502 0.3 27.3 0.7
C4 A:4JH502 1.3 26.2 0.7
C2 A:4JH502 1.7 26.8 0.7
C5 A:4JH502 1.9 33.8 0.3
C5 A:4JH502 2.4 27.0 0.7
C1 A:4JH502 2.7 27.8 0.7
C6 A:4JH502 2.8 32.6 0.3
C4 A:4JH502 2.8 33.3 0.3
C6 A:4JH502 2.9 27.0 0.7
O A:TRP155 3.1 30.5 1.0
C A:TRP155 3.2 30.6 1.0
N A:TRP155 3.4 26.0 1.0
NE2 A:HIS168 3.5 26.3 1.0
CD2 A:HIS168 3.6 25.7 1.0
C A:CYS154 3.6 24.1 1.0
O A:PRO125 3.6 23.1 1.0
CA A:TRP155 3.7 28.3 1.0
N A:ARG156 3.8 33.2 1.0
O A:CYS154 3.8 24.0 1.0
O A:HOH641 3.8 26.3 1.0
CB A:ARG156 4.0 36.8 1.0
CB A:CYS154 4.0 22.1 1.0
C A:4JH502 4.0 29.4 0.7
BR A:4JH502 4.1 26.9 0.7
C3 A:4JH502 4.1 32.5 0.3
C1 A:4JH502 4.1 30.5 0.3
C A:PRO125 4.4 23.5 1.0
CA A:ARG156 4.4 36.2 1.0
CA A:CYS154 4.4 22.2 1.0
CA A:PRO125 4.4 25.2 1.0
CE1 A:HIS168 4.5 25.9 1.0
CG A:ARG156 4.5 37.7 1.0
CD A:ARG156 4.6 38.4 1.0
C2 A:4JH502 4.6 31.4 0.3
CG A:HIS168 4.6 25.2 1.0
O A:HOH655 4.7 37.2 1.0
O A:HOH697 4.8 41.2 1.0
O A:ARG166 4.9 29.2 1.0

Reference:

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
Page generated: Sat Dec 12 02:24:16 2020

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