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Bromine in PDB 4yrf: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148)

Enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148):
6.1.1.21;

Protein crystallography data

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148), PDB code: 4yrf 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) 28.95 / 2.20
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.433, 118.814, 65.975, 90.00, 92.39, 90.00
R / Rfree (%) 21.1 / 26.1

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148) (pdb code 4yrf). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148), PDB code: 4yrf:

Bromine binding site 1 out of 1 in 4yrf

Go back to Bromine Binding Sites List in 4yrf
Bromine binding site 1 out of 1 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 5-Bromopyridin-2(1H)-One (Chem 148)


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 5-Bromopyridin-2(1H)-One (Chem 148) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:0.7
occ:1.00
 BR A:4HS502 0.0 0.7 1.0
C A:4HS502 1.9 91.8 1.0
C1 A:4HS502 2.8 85.4 1.0
C4 A:4HS502 2.9 91.3 1.0
NE A:ARG156 3.3 72.5 1.0
O A:ARG165 3.5 63.1 1.0
C A:GLU167 3.6 42.3 1.0
O A:GLU167 3.7 42.3 1.0
N A:GLU167 3.7 49.0 1.0
CZ A:ARG156 3.8 74.8 1.0
N A:HIS168 3.9 40.1 1.0
CD A:ARG156 3.9 69.9 1.0
CB A:HIS168 3.9 39.5 1.0
CA A:GLU167 3.9 45.0 1.0
CG A:HIS168 3.9 40.1 1.0
CD2 A:HIS168 4.0 41.3 1.0
C A:ARG166 4.0 53.4 1.0
C A:ARG165 4.1 63.0 1.0
NH2 A:ARG156 4.1 75.4 1.0
CG A:ARG156 4.1 67.4 1.0
N A:4HS502 4.1 82.8 1.0
C3 A:4HS502 4.1 90.2 1.0
CB A:ARG165 4.3 63.8 1.0
O A:ARG166 4.5 53.0 1.0
CA A:ARG166 4.5 58.2 1.0
N A:ARG166 4.5 60.1 1.0
CA A:HIS168 4.5 38.3 1.0
C2 A:4HS502 4.7 86.5 1.0
NH1 A:ARG156 4.7 76.1 1.0
ND1 A:HIS168 4.7 40.3 1.0
NE2 A:HIS168 4.8 41.0 1.0
CA A:ARG165 4.9 65.7 1.0
NE A:ARG165 4.9 63.8 1.0
O A:CYS154 4.9 40.8 1.0

Reference:

C.Y.Koh, L.Kallur 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.,Sect.D V. 71 1684 2015.
ISSN: ESSN 1399-0047
PubMed: 26249349
DOI: 10.1107/S1399004715007683
Page generated: Wed Jul 10 23:07:16 2024

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