Chlorine in PDB 3akq: Crystal Structure of Xylanase From Trichoderma Longibrachiatum

All present enzymatic activity of Crystal Structure of Xylanase From Trichoderma Longibrachiatum:
3.2.1.8;

The structure of Crystal Structure of Xylanase From Trichoderma Longibrachiatum, PDB code: 3akq was solved by M.Sugahara, N.Kunishima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.14 / 0.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.921, 37.516, 84.300, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 20.4

The structure of Crystal Structure of Xylanase From Trichoderma Longibrachiatum also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the Crystal Structure of Xylanase From Trichoderma Longibrachiatum (pdb code 3akq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Xylanase From Trichoderma Longibrachiatum, PDB code: 3akq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Xylanase From Trichoderma Longibrachiatum


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 Xylanase From Trichoderma Longibrachiatum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl196 b:21.1 occ:1.00 O A:HOH349 1.4 16.3 1.0 ZN A:ZN191 1.5 11.9 1.0 ZN A:ZN194 2.4 16.0 1.0 O A:HOH347 2.5 14.5 1.0 ND1 A:HIS144 2.6 13.4 1.0 O A:HOH416 2.7 14.0 1.0 O A:HOH344 2.7 16.1 1.0 CL A:CL197 2.9 20.7 1.0 ZN A:ZN193 3.1 14.9 1.0 O A:HOH346 3.2 14.3 1.0 CG A:HIS144 3.3 11.5 1.0 O A:HOH343 3.3 23.9 1.0 CB A:HIS144 3.5 8.9 1.0 CE1 A:HIS144 3.5 14.5 1.0 O A:HOH348 3.6 21.6 1.0 ZN A:ZN192 3.8 16.0 1.0 O A:HOH337 4.0 21.6 1.0 ZN A:ZN195 4.1 19.3 1.0 O A:HOH275 4.2 18.9 1.0 CD2 A:HIS144 4.3 12.7 1.0 NE2 A:HIS144 4.4 15.0 1.0 O A:HOH345 4.5 26.0 1.0 N A:HIS144 4.7 9.3 1.0 CA A:HIS144 4.7 8.3 1.0 O A:HOH513 4.8 22.5 1.0 O A:HOH350 4.8 24.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Xylanase From Trichoderma Longibrachiatum


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 Xylanase From Trichoderma Longibrachiatum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl197 b:20.7 occ:1.00 ZN A:ZN194 1.7 16.0 1.0 O A:HOH346 2.1 14.3 1.0 O A:HOH344 2.2 16.1 1.0 CL A:CL196 2.9 21.1 1.0 O A:HOH337 2.9 21.6 1.0 ZN A:ZN195 3.1 19.3 1.0 ZN A:ZN191 3.2 11.9 1.0 ZN A:ZN192 3.4 16.0 1.0 O A:HOH349 3.8 16.3 1.0 ND1 A:HIS144 4.5 13.4 1.0 O A:HOH348 4.5 21.6 1.0 O A:HOH277 4.5 23.4 1.0 O A:HOH347 4.7 14.5 1.0 O A:HOH343 4.7 23.9 1.0 CE1 A:HIS144 4.7 14.5 1.0 O A:HOH291 4.7 28.0 1.0 O A:HOH275 4.9 18.9 1.0 O A:HOH416 4.9 14.0 1.0

M.Sugahara, Y.Kageyama-Morikawa, N.Kunishima. Packing Space Expansion of Protein Crystallization Screening with Synthetic Zeolite As A Heteroepitaxic Nucleant Cryst.Growth Des. V. 11 110 2011.
ISSN: ISSN 1528-7483
DOI: 10.1021/CG100987G