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Bromine in PDB 7cbi: Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor

Enzymatic activity of Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor:
6.1.1.3;

Protein crystallography data

The structure of Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor, PDB code: 7cbi was solved by J.Guo, B.Chen, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.36 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.077, 101.162, 103.548, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 20.8

Other elements in 7cbi:

The structure of Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor (pdb code 7cbi). 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 Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor, PDB code: 7cbi:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7cbi

Go back to Bromine Binding Sites List in 7cbi
Bromine binding site 1 out of 2 in the Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor


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 Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br702

b:61.9
occ:1.00
 BR8 A:FQU702 0.0 61.9 1.0
C2 A:FQU702 1.9 57.0 1.0
C3 A:FQU702 2.8 55.5 1.0
C1 A:FQU702 2.9 55.7 1.0
CL7 A:FQU702 3.3 59.3 1.0
CB A:ALA316 3.5 28.0 1.0
CG A:ARG363 3.7 21.6 1.0
CB A:PRO331 3.8 12.7 1.0
O A:ALA316 3.8 24.4 1.0
C A:ALA316 3.9 25.1 1.0
CB A:TYR313 4.0 44.7 1.0
O A:TYR313 4.0 40.5 1.0
CD A:ARG363 4.1 24.5 1.0
CG A:MET317 4.1 25.9 1.0
C4 A:FQU702 4.1 53.8 1.0
NE A:ARG363 4.2 27.2 1.0
C6 A:FQU702 4.2 54.0 1.0
CG A:PRO331 4.3 12.9 1.0
CA A:ALA316 4.3 27.6 1.0
N A:MET317 4.4 22.7 1.0
CB A:ARG363 4.4 19.2 1.0
CD1 A:TYR313 4.4 46.6 1.0
CG A:TYR313 4.5 46.2 1.0
C5 A:FQU702 4.7 52.9 1.0
CA A:MET317 4.8 21.8 1.0
C A:TYR313 4.9 42.3 1.0
CA A:TYR313 4.9 43.8 1.0
CA A:ARG363 4.9 16.9 1.0

Bromine binding site 2 out of 2 in 7cbi

Go back to Bromine Binding Sites List in 7cbi
Bromine binding site 2 out of 2 in the Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor


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 Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br703

b:27.7
occ:1.00
 BR8 B:FQU703 0.0 27.7 1.0
C2 B:FQU703 1.9 27.5 1.0
C3 B:FQU703 2.8 27.2 1.0
C1 B:FQU703 2.9 27.8 1.0
O B:ALA316 3.2 20.0 1.0
CL7 B:FQU703 3.3 28.0 1.0
CB B:ALA316 3.6 20.3 1.0
C B:ALA316 3.6 19.3 1.0
CG B:ARG363 3.9 21.1 1.0
CB B:PRO331 3.9 14.1 1.0
CG B:MET317 4.0 21.4 1.0
CB B:TYR313 4.1 23.7 1.0
C4 B:FQU703 4.1 27.4 1.0
C6 B:FQU703 4.2 28.1 1.0
CA B:ALA316 4.3 20.3 1.0
CD2 B:TYR313 4.3 24.6 1.0
CG B:TYR313 4.3 24.1 1.0
N B:MET317 4.3 18.8 1.0
NE B:ARG363 4.4 25.2 1.0
O B:TYR313 4.4 20.9 1.0
CD B:ARG363 4.4 23.3 1.0
CA B:ARG363 4.5 16.7 1.0
CB B:ARG363 4.6 19.0 1.0
CA B:MET317 4.6 18.6 1.0
C5 B:FQU703 4.7 27.5 1.0
O B:HIS362 4.7 13.9 1.0
CG B:PRO331 4.8 14.3 1.0
CB B:MET317 4.9 20.0 1.0

Reference:

J.Guo, B.Chen, Y.Yu, B.Cheng, Y.Ju, J.Tang, Z.Cai, Q.Gu, J.Xu, H.Zhou. Structure-Guided Optimization and Mechanistic Study of A Class of Quinazolinone-Threonine Hybrids As Antibacterial Thrrs Inhibitors. Eur.J.Med.Chem. V. 207 12848 2020.
ISSN: ISSN 0223-5234
PubMed: 32980741
DOI: 10.1016/J.EJMECH.2020.112848
Page generated: Thu Jul 11 03:40:31 2024

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