Chlorine in PDB 2j62: Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin

All present enzymatic activity of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin:
3.2.1.169;

The structure of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin, PDB code: 2j62 was solved by H.C.Dorfmueller, V.S.Borodkin, M.Schimpl, S.M.Shepherd, N.A.Shpiro, D.M.F.Van Aalten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.26
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	130.254, 145.920, 152.571, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.9

The binding sites of Chlorine atom in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin (pdb code 2j62). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin, PDB code: 2j62:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1625 b:76.0 occ:1.00 N A:PHE265 3.3 44.5 1.0 N A:ASP266 3.7 46.5 1.0 OD2 A:ASP266 3.9 60.3 1.0 CG A:ASP266 3.9 54.1 1.0 CA A:ARG264 4.1 43.7 1.0 CD2 A:PHE265 4.1 37.9 1.0 CA A:PHE265 4.1 43.3 1.0 CB A:PHE265 4.2 41.6 1.0 C A:ARG264 4.2 44.2 1.0 CB A:ASP266 4.2 48.9 1.0 CB A:ARG264 4.3 43.7 1.0 OD1 A:ASP266 4.4 56.8 1.0 NZ A:LYS306 4.4 57.8 1.0 C A:PHE265 4.5 44.4 1.0 CG A:PHE265 4.6 41.9 1.0 CA A:ASP266 4.6 47.0 1.0 CG A:ARG264 4.8 45.7 1.0

Chlorine binding site 2 out of 4 in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin within 5.0Å range:

Chlorine binding site 3 out of 4 in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1625 b:67.3 occ:1.00 OH B:TYR456 3.8 46.6 1.0 NE2 B:HIS413 3.9 44.0 1.0 CZ B:TYR456 4.6 45.2 1.0 CE1 B:HIS413 4.6 46.3 1.0 CE2 B:TYR456 4.7 46.3 1.0 O B:HOH2140 4.8 46.4 1.0 CD2 B:HIS413 4.9 37.9 1.0

Chlorine binding site 4 out of 4 in the Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of A Bacterial O-Glcnacase in Complex with Glcnacstatin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1626 b:68.0 occ:1.00 OG1 B:THR560 3.6 43.0 1.0 NZ B:LYS593 3.6 39.1 1.0 O B:HOH2220 3.7 34.9 1.0 CD B:LYS593 4.0 38.7 1.0 CG2 B:THR596 4.0 36.2 1.0 OG1 B:THR596 4.0 39.1 1.0 CG2 B:THR560 4.1 36.4 1.0 CE B:LYS593 4.3 41.6 1.0 CB B:THR596 4.3 39.5 1.0 CB B:THR560 4.4 41.5 1.0 OE1 B:GLN563 4.6 45.0 1.0 O B:HOH2218 4.7 35.6 1.0 O B:HOH2216 4.8 30.2 1.0 CA B:THR560 5.0 42.2 1.0

H.C.Dorfmueller, V.S.Borodkin, M.Schimpl, S.M.Shepherd, N.A.Shpiro, D.M.Van Aalten. Glcnacstatin: A Picomolar, Selective O-Glcnacase Inhibitor That Modulates Intracellular O-Glcnacylation Levels. J. Am. Chem. Soc. V. 128 16484 2006.
ISSN: ISSN 0002-7863
PubMed: 17177381
DOI: 10.1021/JA066743N