Chlorine in PDB 6b0k: Crystal Structure of Ps I-Cgsb C78S in Complex with K-Carrapentaose

The structure of Crystal Structure of Ps I-Cgsb C78S in Complex with K-Carrapentaose, PDB code: 6b0k was solved by A.Hettle, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	114.40 / 2.15
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	133.070, 133.070, 223.940, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 27.3

The structure of Crystal Structure of Ps I-Cgsb C78S in Complex with K-Carrapentaose also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ps I-Cgsb C78S in Complex with K-Carrapentaose (pdb code 6b0k). 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 Ps I-Cgsb C78S in Complex with K-Carrapentaose, PDB code: 6b0k:

Chlorine binding site 1 out of 1 in the Crystal Structure of Ps I-Cgsb C78S in Complex with K-Carrapentaose


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 Ps I-Cgsb C78S in Complex with K-Carrapentaose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:24.6 occ:1.00 NE2 A:HIS388 2.9 18.8 1.0 O A:HOH720 2.9 22.1 1.0 NE2 A:GLN97 3.1 20.7 1.0 ND2 A:ASN449 3.4 23.7 1.0 CE1 A:HIS388 3.5 18.9 1.0 CD2 A:HIS92 3.8 24.4 1.0 CB A:ASN449 3.8 24.5 1.0 CG A:GLN97 3.9 25.2 1.0 CB A:HIS92 4.0 22.2 1.0 CD A:GLN97 4.0 23.5 1.0 CZ A:PHE472 4.0 25.0 1.0 CD2 A:LEU386 4.1 26.1 1.0 CG A:ASN449 4.1 24.1 1.0 CD2 A:HIS388 4.1 18.9 1.0 CG A:HIS92 4.2 23.6 1.0 O A:GLN450 4.6 24.6 1.0 ND1 A:HIS388 4.8 18.7 1.0 CE2 A:PHE472 4.8 25.3 1.0 CA A:HIS92 4.8 22.1 1.0 CE1 A:PHE472 4.9 24.9 1.0 CH2 A:TRP464 4.9 24.0 1.0 CG A:LEU386 5.0 24.9 1.0

A.G.Hettle, C.Vickers, C.S.Robb, F.Liu, S.G.Withers, J.H.Hehemann, A.B.Boraston. The Molecular Basis of Polysaccharide Sulfatase Activity and A Nomenclature For Catalytic Subsites in This Class of Enzyme. Structure V. 26 747 2018.
ISSN: ISSN 1878-4186
PubMed: 29681469
DOI: 10.1016/J.STR.2018.03.012