Chlorine in PDB 4ax6: Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4-Phenylumbelliferyl-Beta-Cellobioside

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

The structure of Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4-Phenylumbelliferyl-Beta-Cellobioside, PDB code: 4ax6 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)	64.17 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.540, 52.960, 66.540, 77.33, 78.60, 75.66
R / Rfree (%)	20.388 / 25.448

The binding sites of Chlorine atom in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4-Phenylumbelliferyl-Beta-Cellobioside (pdb code 4ax6). 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-Phenylumbelliferyl-Beta-Cellobioside, PDB code: 4ax6:
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-Phenylumbelliferyl-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-Phenylumbelliferyl-Beta-Cellobioside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:13.2 occ:1.00 CL A:UWU600 0.0 13.2 1.0 C6 A:UWU600 1.7 12.7 1.0 C5 A:UWU600 2.7 12.6 1.0 C7 A:UWU600 2.7 12.5 1.0 O7 A:UWU600 3.0 12.2 1.0 O A:HOH2184 3.1 10.6 1.0 OD1 A:ASN305 3.4 8.8 1.0 O A:VAL303 3.4 8.6 1.0 O A:ALA304 3.6 8.7 1.0 O A:HOH2182 3.6 9.7 1.0 O A:HOH2183 3.7 11.2 1.0 C A:ALA304 3.9 8.7 1.0 C4A A:UWU600 4.0 12.6 1.0 C8 A:UWU600 4.0 12.5 1.0 CB A:ASN305 4.1 8.7 1.0 O A:HOH2132 4.1 10.6 1.0 CG A:ASN305 4.2 8.7 1.0 C1 A:BGC601 4.2 11.9 1.0 N A:ASN305 4.2 8.7 1.0 CB A:ALA304 4.4 8.7 1.0 CA A:ASN305 4.4 8.7 1.0 C8A A:UWU600 4.5 12.6 1.0 C A:VAL303 4.6 8.6 1.0 C2 A:BGC601 4.6 11.7 1.0 O2 A:BGC601 4.6 11.7 1.0 CA A:ALA304 4.6 8.7 1.0 CD2 A:HIS266 4.6 9.5 1.0 NE2 A:HIS266 4.8 9.5 1.0 CB A:TRP367 4.8 10.8 1.0

Chlorine binding site 2 out of 2 in the Hypocrea Jecorina CEL6A D221A Mutant Soaked with 6-Chloro-4-Phenylumbelliferyl-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-Phenylumbelliferyl-Beta-Cellobioside within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:16.4 occ:1.00 CL B:UWU600 0.0 16.4 1.0 C6 B:UWU600 1.7 16.0 1.0 C5 B:UWU600 2.7 15.9 1.0 C7 B:UWU600 2.7 15.9 1.0 O7 B:UWU600 3.0 15.9 1.0 O B:HOH2164 3.2 13.8 1.0 O B:VAL303 3.6 10.9 1.0 O B:ALA304 3.7 11.1 1.0 OD1 B:ASN305 3.7 11.6 1.0 O B:HOH2165 3.8 11.7 1.0 C B:ALA304 4.0 11.2 1.0 C4A B:UWU600 4.0 15.9 1.0 C8 B:UWU600 4.0 15.9 1.0 CB B:ASN305 4.2 11.5 1.0 C1 B:BGC601 4.2 15.8 1.0 N B:ASN305 4.3 11.3 1.0 CG B:ASN305 4.4 11.5 1.0 CB B:ALA304 4.4 11.2 1.0 O2 B:BGC601 4.4 15.8 1.0 CD2 B:HIS266 4.5 12.4 1.0 C2 B:BGC601 4.5 15.7 1.0 O B:HOH2120 4.5 11.9 1.0 C8A B:UWU600 4.5 15.9 1.0 CA B:ASN305 4.5 11.4 1.0 NE2 B:HIS266 4.5 12.4 1.0 C B:VAL303 4.7 10.9 1.0 CA B:ALA304 4.7 11.1 1.0 CB B:TRP367 4.7 13.9 1.0 CZ3 B:TRP269 4.8 12.6 1.0 C16 B:UWU600 4.9 15.8 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