Chlorine in PDB 5szy: Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases

The structure of Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases, PDB code: 5szy was solved by Y.B.Khandokar, P.Srivastava, J.K.Forwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.02 / 2.00
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	152.800, 152.800, 152.800, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 21.2

The binding sites of Chlorine atom in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases (pdb code 5szy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases, PDB code: 5szy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:17.2 occ:0.00 O A:HOH305 2.9 23.7 1.0 N A:THR56 3.2 9.8 1.0 CA A:VAL55 3.6 14.0 1.0 C3P A:COA201 3.7 16.2 1.0 OG1 A:THR56 3.8 15.4 1.0 C A:VAL55 3.9 14.7 1.0 CB A:VAL55 3.9 14.9 1.0 N4P A:COA201 4.0 16.5 1.0 CB A:THR56 4.0 12.8 1.0 CA A:THR56 4.2 12.3 1.0 CG1 A:VAL55 4.4 14.4 1.0 O A:CYS54 4.6 18.9 1.0 C5P A:COA201 4.6 16.5 1.0 CE1 A:TYR43 4.7 27.3 1.0 CD1 A:TYR43 4.7 25.1 1.0 N A:VAL55 4.9 12.6 1.0 OD1 A:ASP39 4.9 17.3 1.0 O5P A:COA201 5.0 15.8 1.0 O A:THR56 5.0 13.0 1.0

Chlorine binding site 2 out of 4 in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:16.4 occ:0.00 N D:GLY31 3.1 14.8 1.0 N B:THR56 3.2 12.2 1.0 C3P B:COA202 3.5 12.7 1.0 CA B:VAL55 3.7 14.1 1.0 CA D:GLY31 3.8 14.9 1.0 OG1 B:THR56 3.8 14.0 1.0 N4P B:COA202 3.9 15.4 1.0 C B:VAL55 3.9 15.2 1.0 CB B:VAL55 4.0 20.0 1.0 CB B:THR56 4.0 16.8 1.0 C D:HIS30 4.0 19.2 1.0 CA D:HIS30 4.1 18.1 1.0 CA B:THR56 4.2 13.2 1.0 O D:VAL29 4.3 11.9 1.0 CG1 B:VAL55 4.5 15.2 1.0 C5P B:COA202 4.5 16.8 1.0 O B:CYS54 4.6 19.0 1.0 O5P B:COA202 4.8 16.2 1.0 CE1 B:TYR43 4.8 25.0 1.0 O B:THR56 4.9 13.1 1.0 CD1 B:TYR43 4.9 22.1 1.0 CB D:ALA24 4.9 23.1 1.0 CG D:HIS30 4.9 20.6 1.0 N B:VAL55 5.0 13.1 1.0

Chlorine binding site 3 out of 4 in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:16.7 occ:0.00 O D:HOH314 3.0 30.9 1.0 N B:GLY31 3.1 12.4 1.0 N D:THR56 3.2 11.5 1.0 O B:HOH316 3.2 15.6 1.0 CA D:VAL55 3.6 13.7 1.0 C3P D:COA201 3.7 15.5 1.0 OG1 D:THR56 3.8 15.1 1.0 CA B:GLY31 3.8 12.2 1.0 C D:VAL55 3.9 17.0 1.0 CB D:VAL55 3.9 15.7 1.0 N4P D:COA201 3.9 14.0 1.0 C B:HIS30 4.1 17.3 1.0 CB D:THR56 4.1 14.6 1.0 CA B:HIS30 4.2 17.7 1.0 CA D:THR56 4.2 10.8 1.0 O B:VAL29 4.4 12.2 1.0 CG1 D:VAL55 4.5 12.2 1.0 O D:CYS54 4.6 18.6 1.0 C5P D:COA201 4.6 15.8 1.0 CE1 D:TYR43 4.7 24.8 1.0 CD1 D:TYR43 4.7 22.7 1.0 O D:THR56 4.9 12.1 1.0 N D:VAL55 4.9 10.3 1.0 CG B:HIS30 4.9 21.5 1.0 CB B:ALA24 4.9 25.2 1.0 O5P D:COA201 4.9 14.2 1.0 ND1 B:HIS30 5.0 32.7 1.0

Chlorine binding site 4 out of 4 in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:17.8 occ:0.00 N C:THR56 3.1 14.0 1.0 C3P C:COA201 3.6 16.0 1.0 CA C:VAL55 3.6 17.7 1.0 N4P C:COA201 3.8 17.6 1.0 OG1 C:THR56 3.9 16.9 1.0 C C:VAL55 3.9 17.2 1.0 CB C:VAL55 3.9 20.0 1.0 CB C:THR56 4.0 17.3 1.0 CA C:THR56 4.1 16.1 1.0 CG1 C:VAL55 4.5 15.5 1.0 C5P C:COA201 4.5 16.8 1.0 O C:CYS54 4.7 20.8 1.0 O5P C:COA201 4.8 16.1 1.0 O C:THR56 4.8 13.0 1.0 N C:VAL55 4.9 15.9 1.0 CE1 C:TYR43 4.9 26.8 1.0 C C:THR56 5.0 16.3 1.0 CD1 C:TYR43 5.0 26.3 1.0

Y.B.Khandokar, P.Srivastava, N.Cowieson, S.Sarker, D.Aragao, S.Das, K.M.Smith, S.R.Raidal, J.K.Forwood. Structural Insights Into Gdp-Mediated Regulation of A Bacterial Acyl-Coa Thioesterase. J. Biol. Chem. V. 292 20461 2017.
ISSN: ESSN 1083-351X
PubMed: 28972175
DOI: 10.1074/JBC.M117.800227