Chlorine in PDB 5szz: 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: 5szz 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)	34.12 / 2.30
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	152.620, 152.620, 152.620, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 21.2

The binding sites of Chlorine atom in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases (pdb code 5szz). 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: 5szz:
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:16.5 occ:0.00 O A:HOH349 3.0 13.6 1.0 N B:THR56 3.2 9.8 1.0 ND2 A:ASN24 3.3 21.6 1.0 N A:GLY31 3.4 11.8 1.0 CA B:VAL55 3.6 11.6 1.0 C3P B:COA203 3.7 9.4 1.0 OG1 B:THR56 3.8 12.1 1.0 N4P B:COA203 3.8 14.4 1.0 CB B:VAL55 3.9 13.3 1.0 C B:VAL55 3.9 16.0 1.0 CB B:THR56 4.0 11.8 1.0 CA A:GLY31 4.0 12.0 1.0 CA B:THR56 4.1 12.8 1.0 ND1 A:HIS30 4.2 26.1 1.0 C A:HIS30 4.3 17.0 1.0 CG1 B:VAL55 4.3 13.8 1.0 CA A:HIS30 4.4 19.1 1.0 C5P B:COA203 4.5 15.3 1.0 O A:VAL29 4.5 17.2 1.0 CG A:ASN24 4.6 26.4 1.0 O B:CYS54 4.6 25.2 1.0 CE1 B:TYR43 4.7 35.7 1.0 CD1 B:TYR43 4.7 32.5 1.0 O5P B:COA203 4.8 21.2 1.0 O B:THR56 4.8 17.4 1.0 CE1 A:HIS30 4.8 27.1 1.0 N B:VAL55 4.9 13.9 1.0 OD2 B:ASP39 5.0 14.8 1.0 C B:THR56 5.0 13.9 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 D:Cl202 b:17.0 occ:0.00 N D:THR56 3.1 12.8 1.0 OG1 D:THR56 3.6 14.4 1.0 C3P D:COA201 3.6 15.5 1.0 CB D:THR56 3.7 13.9 1.0 CA D:VAL55 3.8 11.3 1.0 N4P D:COA201 3.8 18.9 1.0 C D:VAL55 3.9 16.5 1.0 CA D:THR56 4.0 17.5 1.0 CB D:VAL55 4.0 15.6 1.0 C5P D:COA201 4.4 21.8 1.0 CG1 D:VAL55 4.5 21.5 1.0 O5P D:COA201 4.7 18.8 1.0 O D:THR56 4.7 15.9 1.0 O D:CYS54 4.8 26.5 1.0 C D:THR56 4.8 15.1 1.0 OD2 D:ASP39 4.9 19.8 1.0 CD1 D:TYR43 4.9 28.3 1.0 CE1 D:TYR43 4.9 29.6 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 C:Cl202 b:17.6 occ:0.00 N C:THR56 3.2 14.4 1.0 C3P C:COA201 3.4 14.0 1.0 N4P C:COA201 3.6 18.8 1.0 CA C:VAL55 3.8 12.8 1.0 OG1 C:THR56 3.8 18.7 1.0 CB C:THR56 3.9 20.1 1.0 CB C:VAL55 3.9 17.6 1.0 C C:VAL55 4.0 18.4 1.0 CA C:THR56 4.1 17.6 1.0 C5P C:COA201 4.3 17.4 1.0 CG1 C:VAL55 4.5 16.4 1.0 O C:THR56 4.6 16.8 1.0 O5P C:COA201 4.6 20.3 1.0 C C:THR56 4.9 15.1 1.0 C2P C:COA201 4.9 18.1 1.0 O C:CYS54 4.9 22.6 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 B:Cl201 b:17.6 occ:0.00 O B:HOH363 2.9 15.1 1.0 N B:GLY31 3.2 11.8 1.0 N A:THR56 3.3 13.6 1.0 ND2 B:ASN24 3.3 19.7 1.0 C3P A:COA201 3.6 19.2 1.0 OG1 A:THR56 3.7 13.4 1.0 CA B:GLY31 3.7 16.4 1.0 CA A:VAL55 3.8 10.4 1.0 N4P A:COA201 3.9 17.2 1.0 CB A:THR56 4.0 15.2 1.0 C A:VAL55 4.0 16.6 1.0 CB A:VAL55 4.1 17.8 1.0 C B:HIS30 4.2 17.6 1.0 CA A:THR56 4.2 18.7 1.0 CA B:HIS30 4.3 19.5 1.0 ND1 B:HIS30 4.4 23.6 1.0 C5P A:COA201 4.4 20.6 1.0 O B:VAL29 4.4 20.7 1.0 CG1 A:VAL55 4.6 19.6 1.0 O5P A:COA201 4.6 17.3 1.0 CG B:ASN24 4.6 24.7 1.0 O A:CYS54 4.8 23.3 1.0 O A:THR56 4.9 15.8 1.0 CE1 A:TYR43 4.9 30.7 1.0 CE1 B:HIS30 4.9 21.7 1.0 CD1 A:TYR43 4.9 29.6 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