Chlorine in PDB 7cbg: 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: 7cbg 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) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.793, 101.796, 105.633, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 26.1

Other elements in 7cbg:

The structure of Crystal Structure of Threonyl-Trna Synthetase (Thrrs) 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 Crystal Structure of Threonyl-Trna Synthetase (Thrrs) From Salmonella Enterica in Complex with An Inhibitor (pdb code 7cbg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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: 7cbg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7cbg

Go back to Chlorine Binding Sites List in 7cbg
Chlorine binding site 1 out of 4 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:Cl701

b:25.1
occ:1.00
CL1 A:FQL701 0.0 25.1 1.0
C1 A:FQL701 1.7 24.7 1.0
C6 A:FQL701 2.7 24.3 1.0
C2 A:FQL701 2.7 24.7 1.0
CL2 A:FQL701 3.2 25.9 1.0
CE A:MET317 3.5 28.1 1.0
CG A:PRO331 3.6 17.2 1.0
CB A:TYR313 3.7 35.0 1.0
CB A:HIS309 3.9 35.3 1.0
C5 A:FQL701 4.0 24.0 1.0
C3 A:FQL701 4.0 24.4 1.0
CG A:TYR313 4.2 34.7 1.0
CE A:MET332 4.2 19.7 1.0
CG A:MET332 4.4 18.9 1.0
CZ3 A:TRP304 4.4 24.8 1.0
CD2 A:TYR313 4.4 34.7 1.0
CB A:PRO331 4.5 17.2 1.0
C4 A:FQL701 4.5 24.1 1.0
SD A:MET317 4.6 28.3 1.0
SD A:MET332 4.6 19.9 1.0
O A:HIS309 4.6 36.0 1.0
CG A:HIS309 4.6 35.3 1.0
CE3 A:TRP304 4.7 24.9 1.0
ND1 A:HIS309 4.9 35.6 1.0
C A:HIS309 4.9 35.9 1.0
CD A:PRO331 4.9 17.2 1.0

Chlorine binding site 2 out of 4 in 7cbg

Go back to Chlorine Binding Sites List in 7cbg
Chlorine binding site 2 out of 4 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
A:Cl701

b:25.9
occ:1.00
CL2 A:FQL701 0.0 25.9 1.0
C2 A:FQL701 1.7 24.7 1.0
C3 A:FQL701 2.7 24.4 1.0
C1 A:FQL701 2.7 24.7 1.0
CL1 A:FQL701 3.2 25.1 1.0
CB A:PRO331 3.4 17.2 1.0
O A:TYR313 3.4 35.0 1.0
CG A:PRO331 3.4 17.2 1.0
CB A:ALA316 3.7 28.8 1.0
C A:ALA316 3.8 28.1 1.0
O A:ALA316 3.8 27.9 1.0
CB A:TYR313 3.8 35.0 1.0
CG A:MET317 3.8 27.6 1.0
SD A:MET317 3.9 28.3 1.0
N A:MET317 4.0 27.3 1.0
C4 A:FQL701 4.0 24.1 1.0
C6 A:FQL701 4.0 24.3 1.0
CE A:MET317 4.2 28.1 1.0
CA A:MET317 4.3 26.7 1.0
CA A:ALA316 4.3 28.9 1.0
C A:TYR313 4.3 35.1 1.0
C5 A:FQL701 4.5 24.0 1.0
CG A:TYR313 4.5 34.7 1.0
CB A:MET317 4.7 27.2 1.0
CA A:TYR313 4.7 35.4 1.0
CD A:PRO331 4.7 17.2 1.0
CD1 A:TYR313 4.7 34.5 1.0
CG A:ARG363 4.8 27.3 1.0
CA A:PRO331 4.9 17.3 1.0
N A:ALA316 4.9 29.7 1.0

Chlorine binding site 3 out of 4 in 7cbg

Go back to Chlorine Binding Sites List in 7cbg
Chlorine binding site 3 out of 4 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 3 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:Cl701

b:26.9
occ:1.00
CL1 B:FQL701 0.0 26.9 1.0
C1 B:FQL701 1.7 26.0 1.0
C6 B:FQL701 2.7 25.8 1.0
C2 B:FQL701 2.7 26.0 1.0
CL2 B:FQL701 3.2 26.2 1.0
CE B:MET317 3.5 31.0 1.0
CG B:PRO331 3.5 19.6 1.0
CB B:TYR313 3.8 38.6 1.0
CB B:HIS309 3.9 44.1 1.0
C5 B:FQL701 4.0 25.5 1.0
C3 B:FQL701 4.0 25.8 1.0
CG B:TYR313 4.2 38.3 1.0
SD B:MET332 4.2 21.0 1.0
CZ3 B:TRP304 4.3 31.7 1.0
CB B:PRO331 4.4 19.6 1.0
CD2 B:TYR313 4.4 38.2 1.0
SD B:MET317 4.5 31.5 1.0
C4 B:FQL701 4.5 25.5 1.0
CG B:HIS309 4.6 44.8 1.0
CE3 B:TRP304 4.6 31.8 1.0
O B:HIS309 4.7 44.0 1.0
CD B:PRO331 4.7 19.6 1.0
ND1 B:HIS309 4.7 45.3 1.0
CG B:MET332 4.8 20.4 1.0
CG B:MET317 5.0 30.4 1.0
CE B:MET332 5.0 21.0 1.0
C B:HIS309 5.0 43.8 1.0
O B:TYR313 5.0 38.6 1.0

Chlorine binding site 4 out of 4 in 7cbg

Go back to Chlorine Binding Sites List in 7cbg
Chlorine binding site 4 out of 4 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 4 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:Cl701

b:26.2
occ:1.00
CL2 B:FQL701 0.0 26.2 1.0
C2 B:FQL701 1.7 26.0 1.0
C3 B:FQL701 2.7 25.8 1.0
C1 B:FQL701 2.7 26.0 1.0
CL1 B:FQL701 3.2 26.9 1.0
CB B:PRO331 3.4 19.6 1.0
CG B:PRO331 3.4 19.6 1.0
O B:TYR313 3.5 38.6 1.0
O B:ALA316 3.5 30.3 1.0
C B:ALA316 3.7 30.7 1.0
CB B:TYR313 3.7 38.6 1.0
CG B:MET317 3.8 30.4 1.0
CB B:ALA316 3.9 31.7 1.0
SD B:MET317 3.9 31.5 1.0
C4 B:FQL701 4.0 25.5 1.0
C6 B:FQL701 4.0 25.8 1.0
N B:MET317 4.0 29.9 1.0
CE B:MET317 4.2 31.0 1.0
CA B:MET317 4.2 29.2 1.0
CA B:ALA316 4.3 31.8 1.0
C B:TYR313 4.4 38.6 1.0
CG B:TYR313 4.4 38.3 1.0
C5 B:FQL701 4.5 25.5 1.0
CD1 B:TYR313 4.6 37.9 1.0
CB B:MET317 4.6 29.9 1.0
CD B:PRO331 4.7 19.6 1.0
CA B:TYR313 4.7 39.0 1.0
CG B:ARG363 4.8 21.3 1.0
CA B:PRO331 4.9 19.6 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: Sun Dec 13 10:27:19 2020

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