Chlorine in PDB 6l2q: Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor

Enzymatic activity of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor

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

Protein crystallography data

The structure of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor, PDB code: 6l2q 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) 22.18 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.231, 101.917, 105.641, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 25.4

Other elements in 6l2q:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor (pdb code 6l2q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor, PDB code: 6l2q:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6l2q

Go back to Chlorine Binding Sites List in 6l2q
Chlorine binding site 1 out of 4 in the Threonyl-Trna Synthetase 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 Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:27.5
occ:1.00
 CL1 A:E4O702 0.0 27.5 1.0
C1 A:E4O702 1.7 25.6 1.0
C6 A:E4O702 2.7 25.6 1.0
C2 A:E4O702 2.7 25.1 1.0
CL2 A:E4O702 3.2 26.1 1.0
CG A:PRO331 3.7 17.6 1.0
CB A:TYR313 3.8 47.6 1.0
CB A:HIS309 3.9 47.1 1.0
C5 A:E4O702 4.0 25.2 1.0
C3 A:E4O702 4.0 25.1 1.0
CE A:MET332 4.1 23.2 1.0
CE A:MET317 4.1 35.3 1.0
CG A:TYR313 4.2 45.9 1.0
CZ3 A:TRP304 4.2 24.4 1.0
CD2 A:TYR313 4.3 45.2 1.0
SD A:MET317 4.4 35.6 1.0
CG A:HIS309 4.5 47.1 1.0
CB A:PRO331 4.5 17.5 1.0
C4 A:E4O702 4.5 25.3 1.0
CE3 A:TRP304 4.5 24.6 1.0
O A:HIS309 4.8 47.3 1.0
CD A:PRO331 4.9 17.5 1.0

Chlorine binding site 2 out of 4 in 6l2q

Go back to Chlorine Binding Sites List in 6l2q
Chlorine binding site 2 out of 4 in the Threonyl-Trna Synthetase 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 Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:26.1
occ:1.00
 CL2 A:E4O702 0.0 26.1 1.0
C2 A:E4O702 1.7 25.1 1.0
C3 A:E4O702 2.7 25.1 1.0
C1 A:E4O702 2.7 25.6 1.0
CL1 A:E4O702 3.2 27.5 1.0
CB A:PRO331 3.4 17.5 1.0
CG A:PRO331 3.5 17.6 1.0
O A:TYR313 3.7 49.2 1.0
O A:ALA316 3.7 35.3 1.0
CB A:TYR313 3.8 47.6 1.0
C A:ALA316 3.9 36.1 1.0
CB A:MET317 4.0 33.7 1.0
C4 A:E4O702 4.0 25.3 1.0
C6 A:E4O702 4.0 25.6 1.0
SD A:MET317 4.1 35.6 1.0
CB A:ALA316 4.1 38.3 1.0
N A:MET317 4.2 34.1 1.0
CE A:MET317 4.2 35.3 1.0
CA A:MET317 4.2 32.9 1.0
CG A:TYR313 4.4 45.9 1.0
CG A:MET317 4.4 34.6 1.0
C A:TYR313 4.5 49.8 1.0
C5 A:E4O702 4.5 25.2 1.0
CA A:ALA316 4.5 38.5 1.0
CD1 A:TYR313 4.6 45.0 1.0
CD A:PRO331 4.7 17.5 1.0
CA A:TYR313 4.8 49.4 1.0
CG A:ARG363 4.9 31.3 1.0
CA A:PRO331 5.0 17.5 1.0

Chlorine binding site 3 out of 4 in 6l2q

Go back to Chlorine Binding Sites List in 6l2q
Chlorine binding site 3 out of 4 in the Threonyl-Trna Synthetase 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 3 of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:32.8
occ:1.00
 CL1 B:E4O702 0.0 32.8 1.0
C1 B:E4O702 1.7 30.3 1.0
C6 B:E4O702 2.7 30.7 1.0
C2 B:E4O702 2.7 30.0 1.0
CL2 B:E4O702 3.2 29.8 1.0
CE B:MET317 3.5 42.8 1.0
CG B:PRO331 3.5 22.6 1.0
CB B:HIS309 3.7 54.3 1.0
CB B:TYR313 3.7 50.2 1.0
C5 B:E4O702 4.0 30.3 1.0
C3 B:E4O702 4.0 30.2 1.0
SD B:MET317 4.1 43.1 1.0
CZ3 B:TRP304 4.2 37.9 1.0
CG B:TYR313 4.2 49.2 1.0
CG B:HIS309 4.2 54.8 1.0
CD2 B:TYR313 4.3 48.9 1.0
CE B:MET332 4.4 27.1 1.0
CE3 B:TRP304 4.4 38.1 1.0
CB B:PRO331 4.4 22.6 1.0
C4 B:E4O702 4.5 30.0 1.0
CD2 B:HIS309 4.7 55.3 1.0
CG B:MET317 4.7 40.6 1.0
O B:HIS309 4.7 55.1 1.0
CD B:PRO331 4.7 22.5 1.0
CA B:HIS309 5.0 54.4 1.0
C B:HIS309 5.0 55.1 1.0

Chlorine binding site 4 out of 4 in 6l2q

Go back to Chlorine Binding Sites List in 6l2q
Chlorine binding site 4 out of 4 in the Threonyl-Trna Synthetase 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 4 of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:29.8
occ:1.00
 CL2 B:E4O702 0.0 29.8 1.0
C2 B:E4O702 1.7 30.0 1.0
C3 B:E4O702 2.7 30.2 1.0
C1 B:E4O702 2.7 30.3 1.0
CL1 B:E4O702 3.2 32.8 1.0
CB B:PRO331 3.4 22.6 1.0
CG B:PRO331 3.5 22.6 1.0
CG B:MET317 3.6 40.6 1.0
O B:ALA316 3.6 37.0 1.0
O B:TYR313 3.6 50.7 1.0
SD B:MET317 3.7 43.1 1.0
C B:ALA316 3.7 38.3 1.0
CB B:TYR313 3.8 50.2 1.0
N B:MET317 3.9 38.3 1.0
CB B:ALA316 4.0 40.0 1.0
C4 B:E4O702 4.0 30.0 1.0
C6 B:E4O702 4.0 30.7 1.0
CA B:MET317 4.1 37.3 1.0
CE B:MET317 4.4 42.8 1.0
CB B:MET317 4.4 39.1 1.0
CA B:ALA316 4.4 40.1 1.0
C5 B:E4O702 4.5 30.3 1.0
CG B:TYR313 4.5 49.2 1.0
C B:TYR313 4.5 51.3 1.0
CD B:PRO331 4.6 22.5 1.0
CD1 B:TYR313 4.7 48.8 1.0
CG B:ARG363 4.8 28.5 1.0
CA B:TYR313 4.8 51.6 1.0
CA B:PRO331 4.9 22.4 1.0

Reference:

J.Guo, B.Chen, Y.Yu, B.Cheng, Y.Cheng, Y.Ju, Q.Gu, J.Xu, H.Zhou. Discovery of Novel Trna-Amino Acid Dual-Site Inhibitors Against Threonyl-Trna Synthetase By Fragment-Based Target Hopping. Eur.J.Med.Chem. V. 187 11941 2019.
ISSN: ISSN 0223-5234
PubMed: 31821989
DOI: 10.1016/J.EJMECH.2019.111941
Page generated: Sat Dec 12 13:15:56 2020

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