Chlorine in PDB 6pca: Crystal Structure of Beta-Ketoadipyl-Coa Thiolase

All present enzymatic activity of Crystal Structure of Beta-Ketoadipyl-Coa Thiolase:
2.3.1.16; 2.3.1.174;

The structure of Crystal Structure of Beta-Ketoadipyl-Coa Thiolase, PDB code: 6pca was solved by B.Sukritee, S.Panjikar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	110.082, 113.836, 127.418, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 19.6

The binding sites of Chlorine atom in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase (pdb code 6pca). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase, PDB code: 6pca:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase


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 Beta-Ketoadipyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:38.9 occ:1.00 O1 D:GOL502 2.4 30.5 1.0 NE A:ARG65 3.1 20.8 1.0 N D:GLY146 3.2 19.8 1.0 C1 D:GOL502 3.5 33.6 1.0 NH2 A:ARG65 3.9 23.0 1.0 CA D:GLY146 3.9 20.0 1.0 CZ A:ARG65 3.9 22.3 1.0 CD A:ARG65 4.0 18.0 1.0 CD1 D:LEU358 4.0 19.2 1.0 CD1 D:ILE145 4.1 35.0 1.0 CG1 D:ILE145 4.2 27.4 1.0 C D:ILE145 4.2 19.2 1.0 CA D:ILE145 4.3 19.0 1.0 C2 D:GOL502 4.4 30.2 1.0 C D:GLY146 4.6 19.2 1.0 CG A:ARG65 4.6 16.6 1.0 O D:GLY146 4.6 14.9 1.0 NH2 D:ARG148 4.9 18.3 1.0 CD2 D:LEU89 4.9 21.4 1.0 CB D:ILE145 4.9 19.8 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase


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 Beta-Ketoadipyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:36.8 occ:1.00 O1 A:GOL502 2.3 26.4 1.0 NE D:ARG65 3.1 19.4 1.0 N A:GLY146 3.2 19.3 1.0 C1 A:GOL502 3.6 33.3 1.0 CG1 A:ILE145 3.8 21.8 1.0 NH2 D:ARG65 3.9 24.9 1.0 CD D:ARG65 3.9 18.9 1.0 CA A:GLY146 3.9 19.8 1.0 CZ D:ARG65 4.0 22.4 1.0 CD1 A:LEU358 4.0 20.2 1.0 C A:ILE145 4.2 18.4 1.0 CA A:ILE145 4.2 17.9 1.0 CD2 A:LEU89 4.4 23.1 1.0 C2 A:GOL502 4.5 32.1 1.0 CG D:ARG65 4.6 15.7 1.0 O A:GLY146 4.6 14.7 1.0 C A:GLY146 4.6 17.1 1.0 CB A:ILE145 4.7 19.5 1.0 CD1 A:ILE145 4.7 27.6 1.0 CD1 A:LEU89 4.7 21.1 1.0 NH1 A:ARG148 4.8 18.1 1.0 CG A:MET163 5.0 22.4 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase


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 Beta-Ketoadipyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:33.6 occ:1.00 O3 B:GOL502 2.4 31.4 1.0 NE C:ARG65 3.1 18.6 1.0 N B:GLY146 3.2 17.8 1.0 C3 B:GOL502 3.6 32.7 1.0 NH2 C:ARG65 3.8 26.6 1.0 CZ C:ARG65 3.9 24.2 1.0 CG1 B:ILE145 3.9 24.3 1.0 CD C:ARG65 3.9 16.9 1.0 CA B:GLY146 3.9 20.4 1.0 CD1 B:LEU358 4.1 18.9 1.0 C B:ILE145 4.2 18.1 1.0 CA B:ILE145 4.3 18.2 1.0 O B:GLY146 4.5 16.3 1.0 C B:GLY146 4.5 19.8 1.0 C2 B:GOL502 4.6 31.2 1.0 CG C:ARG65 4.7 14.3 1.0 CB B:ILE145 4.7 21.6 1.0 NH2 B:ARG148 4.8 18.5 1.0 CD2 B:LEU89 5.0 25.3 1.0 CD1 B:ILE145 5.0 30.8 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase


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 Beta-Ketoadipyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:38.6 occ:1.00 O3 C:GOL502 2.5 32.4 1.0 NE B:ARG65 3.1 18.8 1.0 N C:GLY146 3.2 18.3 1.0 C3 C:GOL502 3.7 32.1 1.0 NH2 B:ARG65 3.7 23.8 1.0 CG1 C:ILE145 3.8 26.6 1.0 CZ B:ARG65 3.8 22.6 1.0 CA C:GLY146 3.9 21.1 1.0 CD B:ARG65 4.0 17.2 1.0 CD1 C:LEU358 4.1 23.6 1.0 C C:ILE145 4.2 17.8 1.0 CA C:ILE145 4.2 19.1 1.0 CG B:ARG65 4.6 17.3 1.0 C2 C:GOL502 4.6 30.2 1.0 C C:GLY146 4.6 19.0 1.0 O C:GLY146 4.6 16.6 1.0 CB C:ILE145 4.7 22.3 1.0 CG C:MET163 4.8 23.0 1.0 CD1 C:ILE145 4.8 33.1 1.0 CD2 C:LEU89 4.9 23.4 1.0 NH1 C:ARG148 4.9 17.2 1.0 CD1 C:LEU89 4.9 19.5 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Beta-Ketoadipyl-Coa Thiolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Beta-Ketoadipyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:44.3 occ:1.00 ND2 B:ASN348 2.9 15.8 1.0 OG1 B:THR368 3.0 17.8 1.0 OE2 B:GLU320 3.1 28.6 1.0 O B:HOH621 3.3 17.6 1.0 O B:THR368 3.3 18.2 1.0 O B:HOH778 3.5 25.6 1.0 CZ B:PHE200 3.6 18.4 1.0 CB B:GLN372 3.6 19.1 1.0 CE2 B:PHE200 3.7 18.1 1.0 CG2 B:THR368 3.7 17.6 1.0 CG B:ASN348 3.8 19.7 1.0 CB B:ASN348 3.8 17.9 1.0 CB B:THR368 3.8 17.4 1.0 C B:THR368 3.9 17.5 1.0 CD B:GLU320 4.0 28.4 1.0 CA B:THR368 4.3 18.0 1.0 CG B:GLN372 4.4 20.1 1.0 N B:ASN348 4.6 17.2 1.0 OE1 B:GLN372 4.6 20.4 1.0 N B:ALA369 4.6 16.8 1.0 CA B:GLN372 4.7 17.4 1.0 CE1 B:PHE200 4.7 21.4 1.0 CG B:PRO347 4.7 18.1 1.0 N B:GLN372 4.7 16.2 1.0 OE1 B:GLU320 4.7 27.6 1.0 CG B:GLU320 4.8 21.8 1.0 CA B:ASN348 4.8 16.1 1.0 CD B:PRO347 4.8 15.9 1.0 CD B:GLN372 4.9 22.7 1.0 OD1 B:ASN348 4.9 18.7 1.0 CD2 B:PHE200 5.0 18.9 1.0 O B:HOH650 5.0 20.6 1.0

S.Bhaskar, D.Steer, R.Anand, S.Panjikar. Structural Basis For Differentiation Between Two Classes of Thiolase: Degradative Vs Biosynthetic Thiolase J Struct Biol X 2020.
ISSN: ESSN 2590-1524
DOI: 10.1016/J.YJSBX.2019.100018