Chlorine in PDB 5szv: 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: 5szv 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)	35.88 / 2.00
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	152.240, 152.240, 152.240, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.7

The binding sites of Chlorine atom in the Novel Structural Insights Into Gdp-Mediated Regulation of Acyl-Coa Thioesterases (pdb code 5szv). 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: 5szv:
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:25.1 occ:1.00 H B:THR56 2.4 21.3 1.0 H A:GLY31 2.4 28.8 1.0 HD21 A:ASN24 2.8 39.5 1.0 HA B:VAL55 3.1 23.7 1.0 O A:HOH358 3.2 26.9 1.0 HD22 A:ASN24 3.2 39.5 1.0 N A:GLY31 3.2 24.0 1.0 N B:THR56 3.2 17.7 1.0 ND2 A:ASN24 3.3 33.0 1.0 H32 B:COA202 3.4 22.6 1.0 H31 B:COA202 3.4 22.6 1.0 HA3 A:GLY31 3.4 25.6 1.0 HB B:THR56 3.4 24.6 1.0 OG1 B:THR56 3.6 22.2 1.0 HA A:HIS30 3.6 27.3 1.0 HB B:VAL55 3.6 25.0 1.0 C3P B:COA202 3.7 18.9 1.0 HG1 B:THR56 3.8 26.7 1.0 CA B:VAL55 3.8 19.7 1.0 CA A:GLY31 3.8 21.3 1.0 CB B:THR56 3.9 20.5 1.0 N4P B:COA202 4.0 21.1 1.0 C B:VAL55 4.0 21.6 1.0 HE1 B:TYR43 4.1 39.0 1.0 HD1 B:TYR43 4.1 39.8 1.0 CA B:THR56 4.1 16.6 1.0 HG12 B:VAL55 4.1 24.5 1.0 CB B:VAL55 4.2 20.8 1.0 HN4 B:COA202 4.2 25.3 1.0 C A:HIS30 4.2 23.9 1.0 HA2 A:GLY31 4.2 25.6 1.0 ND1 A:HIS30 4.2 30.7 1.0 CA A:HIS30 4.3 22.8 1.0 O A:VAL29 4.6 20.4 1.0 C5P B:COA202 4.6 18.4 1.0 HE1 B:MET114 4.6 24.1 1.0 CE1 B:TYR43 4.7 32.5 1.0 CG A:ASN24 4.7 27.2 1.0 CD1 B:TYR43 4.7 33.2 1.0 OD2 B:ASP39 4.7 24.9 1.0 CG1 B:VAL55 4.7 20.4 1.0 CE1 A:HIS30 4.7 30.8 1.0 O B:CYS54 4.7 26.8 1.0 HE1 A:HIS30 4.8 36.9 1.0 HA B:THR56 4.8 20.0 1.0 O B:THR56 4.9 21.7 1.0 O5P B:COA202 4.9 22.3 1.0 H A:GLY32 4.9 25.3 1.0 CG A:HIS30 4.9 27.2 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:Cl201 b:24.0 occ:1.00 H A:THR56 2.3 17.9 1.0 H B:GLY31 2.4 23.4 1.0 HD21 B:ASN24 2.8 34.3 1.0 HA A:VAL55 3.0 21.1 1.0 N A:THR56 3.1 14.9 1.0 O B:HOH364 3.2 23.9 1.0 HD22 B:ASN24 3.2 34.3 1.0 N B:GLY31 3.2 19.5 1.0 H31 A:COA201 3.3 22.8 1.0 H32 A:COA201 3.3 22.8 1.0 ND2 B:ASN24 3.3 28.6 1.0 HA3 B:GLY31 3.4 24.6 1.0 HB A:THR56 3.4 22.2 1.0 HB A:VAL55 3.5 22.5 1.0 OG1 A:THR56 3.6 19.9 1.0 HA B:HIS30 3.6 24.8 1.0 C3P A:COA201 3.6 19.0 1.0 CA A:VAL55 3.7 17.6 1.0 HG1 A:THR56 3.8 23.9 1.0 CA B:GLY31 3.8 20.5 1.0 CB A:THR56 3.8 18.5 1.0 N4P A:COA201 3.9 21.2 1.0 C A:VAL55 3.9 21.0 1.0 HN4 A:COA201 4.0 25.5 1.0 HG12 A:VAL55 4.1 22.2 1.0 CB A:VAL55 4.1 18.8 1.0 CA A:THR56 4.1 18.2 1.0 HD1 A:TYR43 4.2 37.4 1.0 C B:HIS30 4.2 23.0 1.0 ND1 B:HIS30 4.2 31.0 1.0 HA2 B:GLY31 4.2 24.6 1.0 HE1 A:TYR43 4.3 37.4 1.0 CA B:HIS30 4.4 20.7 1.0 O B:VAL29 4.6 20.8 1.0 C5P A:COA201 4.6 17.6 1.0 CG1 A:VAL55 4.6 18.5 1.0 HE1 A:MET114 4.6 18.4 1.0 CG B:ASN24 4.7 24.8 1.0 O A:CYS54 4.7 26.3 1.0 CD1 A:TYR43 4.7 31.2 1.0 OD2 A:ASP39 4.8 23.8 1.0 HA A:THR56 4.8 21.9 1.0 CE1 A:TYR43 4.8 31.2 1.0 O A:THR56 4.8 18.1 1.0 CE1 B:HIS30 4.8 34.4 1.0 HE1 B:HIS30 4.8 41.2 1.0 H B:GLY32 4.8 26.1 1.0 C A:THR56 4.9 18.9 1.0 CG B:HIS30 5.0 28.0 1.0 O5P A:COA201 5.0 21.8 1.0 N A:VAL55 5.0 16.6 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:27.1 occ:1.00 H D:THR56 2.4 19.2 1.0 H C:GLY31 2.4 28.0 1.0 HD21 C:ASN24 2.8 36.8 1.0 HA D:VAL55 3.0 18.8 1.0 O C:HOH366 3.1 26.3 1.0 HD22 C:ASN24 3.1 36.8 1.0 N D:THR56 3.2 16.0 1.0 N C:GLY31 3.2 23.4 1.0 H31 D:COA202 3.3 24.5 1.0 ND2 C:ASN24 3.3 30.7 1.0 HB D:VAL55 3.4 21.5 1.0 HB D:THR56 3.4 18.1 1.0 HA3 C:GLY31 3.4 27.5 1.0 H32 D:COA202 3.4 24.5 1.0 HA C:HIS30 3.5 25.5 1.0 C3P D:COA202 3.7 20.4 1.0 CA D:VAL55 3.7 15.6 1.0 OG1 D:THR56 3.7 19.4 1.0 HG12 D:VAL55 3.7 30.1 1.0 CA C:GLY31 3.8 22.9 1.0 N4P D:COA202 3.9 21.2 1.0 CB D:THR56 3.9 15.1 1.0 HG1 D:THR56 3.9 23.3 1.0 CB D:VAL55 3.9 17.9 1.0 C D:VAL55 3.9 19.4 1.0 HN4 D:COA202 4.1 25.4 1.0 CA D:THR56 4.1 14.5 1.0 ND1 C:HIS30 4.2 30.4 1.0 HA2 C:GLY31 4.2 27.5 1.0 HD1 D:TYR43 4.2 45.5 1.0 C C:HIS30 4.2 22.3 1.0 HE1 D:TYR43 4.2 35.4 1.0 CG1 D:VAL55 4.3 25.1 1.0 CA C:HIS30 4.3 21.3 1.0 C5P D:COA202 4.4 23.2 1.0 O C:VAL29 4.6 22.0 1.0 CG C:ASN24 4.6 33.4 1.0 HE1 D:MET114 4.7 21.2 1.0 O D:CYS54 4.7 28.9 1.0 HE1 C:HIS30 4.7 41.0 1.0 CE1 C:HIS30 4.7 34.2 1.0 O5P D:COA202 4.7 18.8 1.0 CD1 D:TYR43 4.8 37.9 1.0 CE1 D:TYR43 4.8 29.5 1.0 HG11 D:VAL55 4.8 30.1 1.0 O D:THR56 4.8 18.8 1.0 OD1 D:ASP39 4.8 25.5 1.0 HA D:THR56 4.8 17.4 1.0 CG C:HIS30 4.9 32.8 1.0 N D:VAL55 4.9 15.9 1.0 H C:GLY32 4.9 28.2 1.0 C D:THR56 5.0 17.5 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 D:Cl201 b:25.6 occ:1.00 H C:THR56 2.3 21.0 1.0 H D:GLY31 2.5 24.7 1.0 HD21 D:ASN24 2.8 32.7 1.0 HA C:VAL55 3.0 20.5 1.0 O D:HOH348 3.1 25.7 1.0 N C:THR56 3.2 17.5 1.0 H32 C:COA201 3.2 21.5 1.0 HD22 D:ASN24 3.2 32.7 1.0 N D:GLY31 3.2 20.6 1.0 ND2 D:ASN24 3.4 27.2 1.0 HA3 D:GLY31 3.4 24.1 1.0 H31 C:COA201 3.4 21.5 1.0 HB C:THR56 3.4 21.2 1.0 HB C:VAL55 3.5 24.3 1.0 HA D:HIS30 3.6 29.1 1.0 C3P C:COA201 3.6 17.9 1.0 OG1 C:THR56 3.6 21.1 1.0 CA C:VAL55 3.7 17.1 1.0 CA D:GLY31 3.8 20.1 1.0 N4P C:COA201 3.9 17.9 1.0 CB C:THR56 3.9 17.6 1.0 HG1 C:THR56 3.9 25.3 1.0 C C:VAL55 3.9 18.7 1.0 HD1 C:TYR43 4.0 29.6 1.0 HN4 C:COA201 4.1 21.5 1.0 CB C:VAL55 4.1 20.3 1.0 CA C:THR56 4.1 17.1 1.0 HG12 C:VAL55 4.1 23.6 1.0 HE1 C:TYR43 4.1 29.6 1.0 HA2 D:GLY31 4.2 24.1 1.0 ND1 D:HIS30 4.2 26.7 1.0 C D:HIS30 4.2 21.9 1.0 CA D:HIS30 4.4 24.2 1.0 HE1 C:MET114 4.5 21.6 1.0 C5P C:COA201 4.6 20.1 1.0 O D:VAL29 4.6 19.8 1.0 CD1 C:TYR43 4.6 24.7 1.0 CG1 C:VAL55 4.6 19.6 1.0 CG D:ASN24 4.6 26.6 1.0 CE1 C:TYR43 4.7 24.6 1.0 O C:CYS54 4.7 26.5 1.0 HE1 D:HIS30 4.8 38.5 1.0 CE1 D:HIS30 4.8 32.1 1.0 OD1 C:ASP39 4.8 24.1 1.0 HA C:THR56 4.8 20.6 1.0 O C:THR56 4.8 18.4 1.0 O5P C:COA201 4.9 19.3 1.0 H D:GLY32 5.0 23.2 1.0 C C:THR56 5.0 17.5 1.0 N C:VAL55 5.0 15.6 1.0 CG D:HIS30 5.0 26.1 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