Chlorine in PDB 6j1q: Crystal Structure of Candida Antarctica Lipase B Mutant - Rs

All present enzymatic activity of Crystal Structure of Candida Antarctica Lipase B Mutant - Rs:
3.1.1.3;

The structure of Crystal Structure of Candida Antarctica Lipase B Mutant - Rs, PDB code: 6j1q was solved by Y.X.Cen, J.H.Zhou, Q.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.530, 80.449, 72.588, 90.00, 97.56, 90.00
R / Rfree (%)	14.9 / 17.3

The binding sites of Chlorine atom in the Crystal Structure of Candida Antarctica Lipase B Mutant - Rs (pdb code 6j1q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Candida Antarctica Lipase B Mutant - Rs, PDB code: 6j1q:

Chlorine binding site 1 out of 1 in the Crystal Structure of Candida Antarctica Lipase B Mutant - Rs


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 Candida Antarctica Lipase B Mutant - Rs within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:49.8 occ:1.00 O B:HOH698 2.6 30.2 1.0 O B:HOH781 3.1 38.1 1.0 OG B:SER67 3.1 13.4 1.0 CB B:SER67 3.6 13.8 1.0 CD B:PRO45 3.6 14.2 1.0 O B:HOH717 3.6 36.6 1.0 O B:HOH571 3.7 22.0 1.0 CG B:PRO45 3.9 15.2 1.0 NE1 B:TRP65 4.1 16.5 1.0 CB B:THR43 4.4 14.8 1.0 CD1 B:TRP65 4.6 16.0 1.0 O B:HOH550 4.6 29.3 1.0 OG1 B:THR43 4.8 16.7 1.0 CG2 B:THR43 4.9 16.9 1.0

J.Xu, Y.Cen, W.Singh, J.Fan, L.Wu, X.Lin, J.Zhou, M.Huang, M.T.Reetz, Q.Wu. Stereodivergent Protein Engineering of A Lipase to Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters. J.Am.Chem.Soc. V. 141 7934 2019.
ISSN: ESSN 1520-5126
PubMed: 31023008
DOI: 10.1021/JACS.9B02709