Chlorine in PDB 8axc: Crystal Structure of Mouse CES2C

All present enzymatic activity of Crystal Structure of Mouse CES2C:
3.1.1.28;

The structure of Crystal Structure of Mouse CES2C, PDB code: 8axc was solved by H.Eisner, L.Riegler-Berket, C.Rodriguez Gamez, T.Sagmeister, G.Chalhoub, B.Darnhofer, J.Panikkaveetil Jawaharlal, R.Birner-Gruenberger, T.Pavkov-Keller, G.Haemmerle, G.Schoiswohl, M.Oberer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.05 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.052, 143.595, 183.756, 90, 90, 90
R / Rfree (%)	16.3 / 19.6

The binding sites of Chlorine atom in the Crystal Structure of Mouse CES2C (pdb code 8axc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Mouse CES2C, PDB code: 8axc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Mouse CES2C


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 Mouse CES2C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:25.9 occ:1.00 H A:GLU82 2.2 21.4 1.0 HD3 A:PRO68 2.8 22.7 1.0 HA A:LYS67 2.9 24.2 1.0 O A:HOH805 3.1 22.3 1.0 HA A:PRO81 3.1 21.9 1.0 O A:HOH991 3.1 26.4 1.0 O A:HOH1081 3.1 39.5 1.0 N A:GLU82 3.3 21.4 1.0 HB2 A:GLU82 3.4 31.7 1.0 CA A:PRO81 3.8 21.9 1.0 CD A:PRO68 3.8 22.7 1.0 HB2 A:PRO64 3.8 22.4 1.0 HB2 A:PRO81 3.8 19.4 1.0 HB3 A:PRO81 3.9 19.4 1.0 CA A:LYS67 3.9 24.2 1.0 HG2 A:GLU82 3.9 44.6 1.0 O A:ALA66 4.0 22.3 1.0 HD2 A:PRO68 4.0 22.7 1.0 C A:PRO81 4.0 19.2 1.0 CB A:PRO81 4.0 19.4 1.0 CB A:GLU82 4.1 31.7 1.0 HG3 A:LYS67 4.2 35.8 1.0 CA A:GLU82 4.2 26.1 1.0 N A:LYS67 4.3 22.3 1.0 CG A:GLU82 4.4 44.6 1.0 C A:ALA66 4.4 22.4 1.0 HB3 A:PRO64 4.5 22.4 1.0 HG3 A:GLU82 4.5 44.6 1.0 CB A:PRO64 4.5 22.4 1.0 O A:GLU82 4.6 19.8 1.0 HG3 A:PRO68 4.6 21.7 1.0 N A:PRO68 4.7 20.6 1.0 O A:HOH738 4.7 18.9 1.0 CG A:PRO68 4.7 21.7 1.0 HB2 A:LYS67 4.7 30.1 1.0 CB A:LYS67 4.7 30.1 1.0 HG3 A:PRO64 4.7 25.3 1.0 C A:LYS67 4.7 23.7 1.0 HG2 A:PRO68 4.9 21.7 1.0 CG A:LYS67 4.9 35.8 1.0 O A:HOH1016 4.9 28.5 1.0 C A:GLU82 4.9 22.5 1.0 HB3 A:GLU82 4.9 31.7 1.0 HG2 A:PRO64 4.9 25.3 1.0 O A:HOH949 5.0 28.6 1.0 HA A:GLU82 5.0 26.1 1.0 CG A:PRO64 5.0 25.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Mouse CES2C


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 Mouse CES2C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:26.4 occ:1.00 H B:GLU82 2.3 25.2 1.0 HD3 B:PRO68 2.8 21.2 1.0 HA B:LYS67 3.0 26.7 1.0 O B:HOH818 3.0 27.6 1.0 O B:HOH1019 3.1 21.6 1.0 HA B:PRO81 3.2 23.2 1.0 N B:GLU82 3.3 25.2 1.0 HB2 B:GLU82 3.3 32.6 1.0 HG2 B:GLU82 3.4 44.8 1.0 CD B:PRO68 3.8 21.2 1.0 HB2 B:PRO64 3.8 21.9 1.0 CA B:PRO81 3.8 23.2 1.0 HB2 B:PRO81 3.8 22.7 1.0 HG3 B:GLU82 3.9 44.8 1.0 CB B:GLU82 3.9 32.6 1.0 HB3 B:PRO81 3.9 22.7 1.0 CG B:GLU82 3.9 44.8 1.0 CA B:LYS67 3.9 26.7 1.0 HD2 B:PRO68 4.0 21.2 1.0 O B:ALA66 4.0 21.9 1.0 C B:PRO81 4.1 23.7 1.0 CB B:PRO81 4.1 22.7 1.0 HG3 B:LYS67 4.1 38.7 1.0 CA B:GLU82 4.2 27.2 1.0 HB3 B:PRO64 4.3 21.9 1.0 N B:LYS67 4.4 23.1 1.0 CB B:PRO64 4.4 21.9 1.0 C B:ALA66 4.5 22.1 1.0 O B:GLU82 4.5 23.2 1.0 HG3 B:PRO68 4.6 22.3 1.0 HG3 B:PRO64 4.6 24.1 1.0 N B:PRO68 4.7 21.1 1.0 CG B:PRO68 4.7 22.3 1.0 O B:HOH763 4.7 20.5 1.0 C B:LYS67 4.8 22.0 1.0 CB B:LYS67 4.8 31.7 1.0 HB3 B:GLU82 4.8 32.6 1.0 HG2 B:PRO64 4.8 24.1 1.0 HG2 B:PRO68 4.8 22.3 1.0 CG B:LYS67 4.9 38.7 1.0 C B:GLU82 4.9 22.7 1.0 HB2 B:LYS67 4.9 31.7 1.0 CG B:PRO64 4.9 24.1 1.0 O B:HOH1008 4.9 25.0 1.0 HA B:GLU82 5.0 27.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Mouse CES2C


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 Mouse CES2C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:26.2 occ:1.00 H C:GLU82 2.2 22.1 1.0 HD3 C:PRO68 2.8 22.9 1.0 O C:HOH940 3.0 49.3 1.0 HA C:LYS67 3.0 26.1 1.0 O C:HOH797 3.1 23.7 1.0 HA C:PRO81 3.2 23.6 1.0 HB2 C:GLU82 3.2 30.7 1.0 O C:HOH955 3.2 23.0 1.0 N C:GLU82 3.2 22.1 1.0 CD C:PRO68 3.8 22.9 1.0 CA C:PRO81 3.8 23.6 1.0 HG3 C:GLU82 3.8 44.1 1.0 HB2 C:PRO64 3.8 20.4 1.0 HB2 C:PRO81 3.9 21.1 1.0 CB C:GLU82 3.9 30.7 1.0 CA C:LYS67 3.9 26.1 1.0 HD2 C:PRO68 3.9 22.9 1.0 HB3 C:PRO81 4.0 21.1 1.0 O C:ALA66 4.0 23.1 1.0 C C:PRO81 4.0 23.7 1.0 CB C:PRO81 4.1 21.1 1.0 HG3 C:LYS67 4.1 39.4 1.0 CA C:GLU82 4.1 25.1 1.0 CG C:GLU82 4.3 44.1 1.0 O C:HOH728 4.3 68.8 1.0 N C:LYS67 4.4 24.1 1.0 C C:ALA66 4.5 23.6 1.0 O C:HOH1019 4.5 41.9 1.0 HB3 C:PRO64 4.5 20.4 1.0 CB C:PRO64 4.6 20.4 1.0 O C:GLU82 4.6 21.6 1.0 O C:HOH989 4.6 33.8 1.0 CD C:GLU82 4.6 56.9 1.0 OE1 C:GLU82 4.6 73.1 1.0 HG3 C:PRO68 4.6 24.1 1.0 N C:PRO68 4.7 21.3 1.0 CG C:PRO68 4.7 24.1 1.0 HB3 C:GLU82 4.7 30.7 1.0 HG3 C:PRO64 4.8 23.8 1.0 CB C:LYS67 4.8 31.0 1.0 C C:LYS67 4.8 22.5 1.0 O C:HOH740 4.8 17.0 1.0 CG C:LYS67 4.8 39.4 1.0 HB2 C:LYS67 4.8 31.0 1.0 HG2 C:PRO68 4.8 24.1 1.0 C C:GLU82 4.9 21.2 1.0 HA C:GLU82 4.9 25.1 1.0 HG2 C:PRO64 4.9 23.8 1.0 O C:HOH930 5.0 24.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Mouse CES2C


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 Mouse CES2C within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl601 b:27.0 occ:1.00 H D:GLU82 2.3 23.7 1.0 HD3 D:PRO68 2.9 22.0 1.0 O D:HOH728 3.0 26.3 1.0 HA D:LYS67 3.0 24.5 1.0 O D:HOH998 3.1 22.1 1.0 HA D:PRO81 3.2 22.6 1.0 N D:GLU82 3.3 23.7 1.0 HB2 D:GLU82 3.4 35.5 1.0 O D:HOH883 3.4 55.0 1.0 HG3 D:GLU82 3.5 49.3 1.0 HB2 D:PRO64 3.7 25.0 1.0 OE2 D:GLU82 3.7 85.9 1.0 CD D:PRO68 3.8 22.0 1.0 CA D:PRO81 3.8 22.6 1.0 HB2 D:PRO81 3.8 21.9 1.0 HB3 D:PRO81 3.9 21.9 1.0 CA D:LYS67 3.9 24.5 1.0 O D:ALA66 4.0 20.9 1.0 CB D:GLU82 4.0 35.5 1.0 CG D:GLU82 4.0 49.3 1.0 HD2 D:PRO68 4.1 22.0 1.0 CB D:PRO81 4.1 21.9 1.0 CD D:GLU82 4.1 70.3 1.0 C D:PRO81 4.1 21.5 1.0 CA D:GLU82 4.2 27.9 1.0 HG3 D:LYS67 4.2 34.2 1.0 HB3 D:PRO64 4.3 25.0 1.0 N D:LYS67 4.4 21.1 1.0 CB D:PRO64 4.4 25.0 1.0 C D:ALA66 4.4 22.3 1.0 HG3 D:PRO64 4.5 26.3 1.0 O D:GLU82 4.5 23.5 1.0 O D:HOH733 4.6 21.7 1.0 HG3 D:PRO68 4.6 21.6 1.0 N D:PRO68 4.7 20.6 1.0 HG2 D:PRO64 4.7 26.3 1.0 CG D:PRO68 4.7 21.6 1.0 C D:LYS67 4.8 21.5 1.0 CG D:PRO64 4.8 26.3 1.0 CB D:LYS67 4.8 29.1 1.0 O D:HOH982 4.8 28.1 1.0 C D:GLU82 4.9 23.9 1.0 HB3 D:GLU82 4.9 35.5 1.0 HG2 D:PRO68 4.9 21.6 1.0 CG D:LYS67 4.9 34.2 1.0 HB2 D:LYS67 4.9 29.1 1.0 HG2 D:GLU82 4.9 49.3 1.0 OE1 D:GLU82 5.0 80.5 1.0

H.Eisner, L.Riegler-Berket, C.F.R.Gamez, T.Sagmeister, G.Chalhoub, B.Darnhofer, P.J.Jazleena, R.Birner-Gruenberger, T.Pavkov-Keller, G.Haemmerle, G.Schoiswohl, M.Oberer. The Crystal Structure of Mouse CES2C, A Potential Ortholog of Human CES2, Shows Structural Similarities in Substrate Regulation and Product Release to Human CES1. Int J Mol Sci V. 23 2022.
ISSN: ESSN 1422-0067
PubMed: 36361897
DOI: 10.3390/IJMS232113101