Chlorine in PDB 2f2s: Human Mitochondrial Acetoacetyl-Coa Thiolase

All present enzymatic activity of Human Mitochondrial Acetoacetyl-Coa Thiolase:
2.3.1.9;

The structure of Human Mitochondrial Acetoacetyl-Coa Thiolase, PDB code: 2f2s was solved by J.R.Min, L.Dombrovski, T.Antoshenko, H.Wu, P.Loppnau, J.Weigelt, M.Sundstrom, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, A.N.Plotnikov, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.80 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.989, 126.640, 111.858, 90.00, 98.64, 90.00
R / Rfree (%)	19.9 / 25.7

The binding sites of Chlorine atom in the Human Mitochondrial Acetoacetyl-Coa Thiolase (pdb code 2f2s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Mitochondrial Acetoacetyl-Coa Thiolase, PDB code: 2f2s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Mitochondrial Acetoacetyl-Coa Thiolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Mitochondrial Acetoacetyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2003 b:42.9 occ:1.00 O A:HOH2025 3.0 35.8 1.0 O A:HOH2033 3.1 45.8 1.0 ND2 A:ASN414 3.4 47.2 1.0 N D:CYS119 3.5 36.8 1.0 CA A:GLY418 3.8 38.9 1.0 CA D:PRO118 3.9 39.6 1.0 O D:CYS119 3.9 34.4 1.0 CE A:LYS124 4.1 35.8 1.0 CD D:ARG105 4.2 36.8 1.0 O D:HOH1073 4.2 45.0 1.0 C D:PRO118 4.2 38.9 1.0 CG A:ASN414 4.3 46.1 1.0 NZ A:LYS124 4.3 32.8 1.0 N A:GLY418 4.3 39.1 1.0 OD1 A:ASN414 4.3 45.7 1.0 NE D:ARG105 4.4 42.5 1.0 CB D:CYS119 4.4 34.7 1.0 CA D:CYS119 4.4 35.6 1.0 O D:THR117 4.5 40.2 1.0 CB D:PRO118 4.6 39.0 1.0 CB A:ALA319 4.6 43.5 1.0 CG A:LYS124 4.6 32.3 1.0 C D:CYS119 4.6 34.1 1.0 CZ D:ARG105 4.8 42.4 1.0 C A:GLY418 4.9 38.3 1.0 O A:ALA318 4.9 44.9 1.0 N D:PRO118 5.0 40.6 1.0

Chlorine binding site 2 out of 3 in the Human Mitochondrial Acetoacetyl-Coa Thiolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Mitochondrial Acetoacetyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2001 b:29.4 occ:1.00 O B:HOH2010 3.0 23.6 1.0 O B:HOH2067 3.0 31.1 1.0 OD1 B:ASN414 3.4 29.1 1.0 N C:CYS119 3.5 24.4 1.0 CA B:GLY418 3.7 28.1 1.0 O C:CYS119 3.9 26.1 1.0 CA C:PRO118 4.0 28.2 1.0 O C:HOH1070 4.0 34.2 1.0 NZ B:LYS124 4.1 28.4 1.0 N B:GLY418 4.1 29.9 1.0 CD C:ARG105 4.2 27.4 1.0 C C:PRO118 4.2 26.2 1.0 CE B:LYS124 4.3 25.4 1.0 CG B:ASN414 4.3 26.8 1.0 ND2 B:ASN414 4.3 25.9 1.0 CA C:CYS119 4.4 25.0 1.0 CB C:CYS119 4.4 24.2 1.0 NE C:ARG105 4.5 34.1 1.0 O C:THR117 4.6 32.7 1.0 CB B:ALA319 4.6 26.6 1.0 C C:CYS119 4.6 24.3 1.0 CG B:LYS124 4.7 20.1 1.0 NH1 C:ARG105 4.8 33.0 1.0 CZ C:ARG105 4.8 28.8 1.0 C B:GLY418 4.8 27.2 1.0 CB C:PRO118 4.9 27.6 1.0 N C:PRO118 4.9 30.4 1.0

Chlorine binding site 3 out of 3 in the Human Mitochondrial Acetoacetyl-Coa Thiolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Mitochondrial Acetoacetyl-Coa Thiolase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2002 b:34.9 occ:1.00 O C:HOH1019 3.0 37.3 1.0 O C:HOH1100 3.0 36.7 1.0 NZ C:LYS124 3.3 39.2 1.0 N B:CYS119 3.4 32.2 1.0 OD1 C:ASN414 3.6 35.5 1.0 CA C:GLY418 3.7 32.2 1.0 CA B:PRO118 3.8 35.3 1.0 O B:CYS119 3.9 28.4 1.0 O B:HOH2061 4.1 31.3 1.0 C B:PRO118 4.1 34.1 1.0 CD B:ARG105 4.2 27.5 1.0 N C:GLY418 4.2 31.4 1.0 CA B:CYS119 4.3 30.4 1.0 ND2 C:ASN414 4.3 30.2 1.0 CB B:CYS119 4.4 29.3 1.0 CG C:ASN414 4.4 32.6 1.0 CE C:LYS124 4.4 30.6 1.0 NE B:ARG105 4.5 33.4 1.0 CB C:ALA319 4.6 33.9 1.0 C B:CYS119 4.6 28.7 1.0 O B:THR117 4.6 38.4 1.0 CB B:PRO118 4.7 34.4 1.0 CG C:LYS124 4.8 25.7 1.0 CZ B:ARG105 4.8 32.8 1.0 NH1 B:ARG105 4.8 31.1 1.0 N B:PRO118 4.9 36.5 1.0 C C:GLY418 4.9 32.5 1.0

L.Dombrovski, J.R.Min, T.Antoshenko, H.Wu, P.Loppnau, A.M.Edwards, C.H.Arrowsmith, A.Bochkarev, A.N.Plotnikov. The Crystal Structure of Human Mitochondrial Acetoacetyl-Coa Thiolase ACAT1. To Be Published.