Chlorine in PDB 4au0: Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside

All present enzymatic activity of Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside:
3.2.1.91;

The structure of Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside, PDB code: 4au0 was solved by M.Wu, W.Nerinckx, K.Piens, T.Ishida, H.Hansson, J.Stahlberg, M.Sandgren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.00 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.980, 52.480, 66.450, 76.66, 79.02, 76.02
R / Rfree (%)	19.058 / 23.473

The binding sites of Chlorine atom in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside (pdb code 4au0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside, PDB code: 4au0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:18.4 occ:1.00 CL A:XZZ600 0.0 18.4 1.0 C6 A:XZZ600 1.7 17.8 1.0 C7 A:XZZ600 2.6 17.2 1.0 O7 A:XZZ600 2.7 15.7 1.0 C5 A:XZZ600 2.7 17.9 1.0 O A:GLY268 3.5 12.2 1.0 NE1 A:TRP272 3.8 14.1 1.0 CD1 A:TRP272 3.8 13.7 1.0 O A:TRP269 3.8 11.9 1.0 C8 A:XZZ600 3.9 17.7 1.0 CA A:TRP269 4.0 11.6 1.0 C4A A:XZZ600 4.0 18.3 1.0 C1 A:BGC601 4.1 15.7 1.0 CD1 A:TRP269 4.2 11.2 1.0 C A:TRP269 4.4 11.6 1.0 C A:GLY268 4.4 11.4 1.0 C8A A:XZZ600 4.5 18.4 1.0 O5 A:BGC601 4.5 15.1 1.0 N A:TRP269 4.7 11.5 1.0 ND2 A:ASN275 4.7 13.2 1.0 CE2 A:TRP272 4.7 14.3 1.0 CG A:TRP272 4.8 13.7 1.0 CG A:TRP269 4.9 11.4 1.0 CB A:TRP269 4.9 11.4 1.0 C2 A:BGC601 5.0 15.2 1.0

Chlorine binding site 2 out of 2 in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4- Methylumbelliferyl-Beta-Cellobioside within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:24.6 occ:1.00 CL B:XZZ600 0.0 24.6 1.0 C6 B:XZZ600 1.7 22.6 1.0 C7 B:XZZ600 2.6 21.1 1.0 C5 B:XZZ600 2.7 23.3 1.0 O7 B:XZZ600 2.8 18.0 1.0 O B:TRP269 3.5 12.5 1.0 ND2 B:ASN275 3.6 16.8 1.0 C8 B:XZZ600 3.9 21.9 1.0 C4A B:XZZ600 4.0 23.9 1.0 CD1 B:TRP272 4.1 19.0 1.0 CD1 B:TRP269 4.1 10.9 1.0 C1 B:BGC601 4.1 15.4 1.0 CG2 B:THR228 4.2 14.1 1.0 C B:TRP269 4.3 11.8 1.0 CA B:TRP269 4.3 11.4 1.0 O5 B:BGC601 4.3 14.3 1.0 NE1 B:TRP272 4.5 19.2 1.0 C8A B:XZZ600 4.5 24.1 1.0 O B:GLY268 4.5 11.8 1.0 CB B:THR228 4.5 13.8 1.0 O B:HOH2126 4.5 23.8 1.0 OG1 B:THR228 4.8 14.0 1.0 NE1 B:TRP269 4.8 11.0 1.0 CG B:ASN275 4.9 16.8 1.0 CG B:TRP272 4.9 18.7 1.0

M.Wu, W.Nerinckx, K.Piens, T.Ishida, H.Hansson, M.Sandgren, J.Stahlberg. Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates For Family 6 Glycoside Hydrolases. Febs J. V. 280 184 2013.
ISSN: ISSN 1742-464X
PubMed: 23137336
DOI: 10.1111/FEBS.12060