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Chlorine 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:

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

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 7cbi

Go back to Chlorine Binding Sites List in 7cbi
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl702

b:59.3
occ:1.00
 CL7 A:FQU702 0.0 59.3 1.0
C1 A:FQU702 1.7 55.7 1.0
C6 A:FQU702 2.7 54.0 1.0
C2 A:FQU702 2.7 57.0 1.0
CE A:MET332 3.2 16.7 0.5
CB A:TYR313 3.3 44.7 1.0
BR8 A:FQU702 3.3 61.9 1.0
CG A:PRO331 3.3 12.9 1.0
CE A:MET317 3.7 30.3 1.0
CG A:TYR313 3.8 46.2 1.0
CB A:PRO331 3.9 12.7 1.0
C5 A:FQU702 4.0 52.9 1.0
C3 A:FQU702 4.0 55.5 1.0
CD2 A:TYR313 4.1 47.5 1.0
CG A:MET317 4.1 25.9 1.0
SD A:MET317 4.2 30.9 1.0
CE A:MET332 4.2 15.7 0.5
C4 A:FQU702 4.5 53.8 1.0
O A:TYR313 4.5 40.5 1.0
CD1 A:TYR313 4.6 46.6 1.0
CD A:PRO331 4.7 12.9 1.0
CA A:TYR313 4.7 43.8 1.0
CB A:HIS309 4.7 36.3 1.0
O A:HIS309 4.8 34.8 1.0
C A:TYR313 4.9 42.3 1.0
SD A:MET332 5.0 16.6 0.5

Chlorine binding site 2 out of 2 in 7cbi

Go back to Chlorine Binding Sites List in 7cbi
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl703

b:28.0
occ:1.00
 CL7 B:FQU703 0.0 28.0 1.0
C1 B:FQU703 1.7 27.8 1.0
C6 B:FQU703 2.7 28.1 1.0
C2 B:FQU703 2.7 27.5 1.0
CB B:PRO331 3.3 14.1 1.0
BR8 B:FQU703 3.3 27.7 1.0
O B:PRO331 3.3 13.6 1.0
O B:HIS362 3.5 13.9 1.0
CB B:ARG363 3.5 19.0 1.0
CA B:PRO331 3.6 13.7 1.0
CG B:ARG363 3.8 21.1 1.0
C B:PRO331 3.8 13.5 1.0
CD B:ARG363 3.9 23.3 1.0
CA B:ARG363 3.9 16.7 1.0
C5 B:FQU703 4.0 27.5 1.0
C3 B:FQU703 4.0 27.2 1.0
C B:HIS362 4.0 14.2 1.0
N B:ARG363 4.2 15.5 1.0
CZ B:PHE379 4.3 14.4 1.0
CE1 B:PHE379 4.5 14.6 1.0
C4 B:FQU703 4.5 27.4 1.0
NE B:ARG363 4.6 25.2 1.0
O B:HOH900 4.7 28.8 1.0
CG B:PRO331 4.7 14.3 1.0
O B:HOH861 4.9 19.4 1.0
N B:PRO331 4.9 13.4 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: Mon Jul 29 19:39:41 2024

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