Chlorine in PDB 1m03: Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac)

All present enzymatic activity of Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac):
3.2.1.52;

The structure of Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac), PDB code: 1m03 was solved by S.J.Williams, B.L.Mark, D.J.Vocadlo, M.N.G.James, S.G.Withers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.37 / 1.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.903, 132.903, 176.944, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 21.4

The binding sites of Chlorine atom in the Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac) (pdb code 1m03). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac), PDB code: 1m03:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:18.1 occ:1.00 OH A:TYR271 2.9 11.5 1.0 O A:HOH620 3.2 17.0 1.0 CD A:LYS275 3.5 22.3 1.0 CE1 A:TYR271 3.6 12.8 1.0 CZ A:TYR271 3.7 13.4 1.0 CG A:LYS275 4.0 21.6 1.0 CB A:LYS275 4.4 18.5 1.0 CA A:GLY273 4.6 15.0 1.0 CE A:LYS275 4.6 23.3 1.0 CD1 A:TYR271 4.9 13.5 1.0 N A:LYS275 5.0 17.0 1.0 N A:THR274 5.0 15.1 1.0

Chlorine binding site 2 out of 3 in the Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:17.4 occ:1.00 O A:HOH639 3.1 25.4 1.0 NE A:ARG179 3.1 12.2 1.0 NH1 A:ARG176 3.2 13.5 1.0 NH2 A:ARG179 3.3 10.6 1.0 CZ A:ARG179 3.6 13.9 1.0 O A:ASP175 3.7 13.0 1.0 C A:ASP175 3.8 12.1 1.0 CD A:ARG176 3.8 12.6 1.0 O A:HOH540 3.9 14.5 1.0 CB A:ASP175 4.0 14.4 1.0 N A:ARG176 4.0 11.3 1.0 CA A:ARG176 4.1 11.4 1.0 CD A:ARG179 4.2 11.6 1.0 CZ A:ARG176 4.3 14.7 1.0 CD1 A:ILE495 4.5 14.9 1.0 NE A:ARG176 4.5 13.1 1.0 CA A:ASP175 4.5 12.7 1.0 CG A:ARG176 4.6 12.1 1.0 CG A:ARG179 4.7 10.2 1.0 NH2 A:ARG121 4.8 11.5 1.0 CB A:ARG176 4.9 11.9 1.0 NH1 A:ARG179 4.9 11.6 1.0 O A:ARG172 5.0 8.8 1.0

Chlorine binding site 3 out of 3 in the Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mutant Streptomyces Plicatus Beta-Hexosaminidase (D313A) in Complex with Product (Glcnac) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:21.0 occ:0.50 N A:VAL276 3.2 14.9 1.0 CA A:LYS275 3.5 16.4 1.0 NZ A:LYS275 3.7 22.9 1.0 CB A:LYS275 3.7 18.5 1.0 CG2 A:VAL276 3.7 17.2 1.0 C A:LYS275 3.8 16.0 1.0 O A:VAL276 3.9 15.9 1.0 CG A:LYS275 4.1 21.6 1.0 CA A:VAL276 4.2 15.5 1.0 CB A:VAL276 4.5 16.2 1.0 C A:VAL276 4.5 16.8 1.0 CE A:LYS275 4.6 23.3 1.0 O A:THR274 4.8 19.0 1.0 N A:LYS275 4.8 17.0 1.0 CG1 A:VAL276 4.9 15.0 1.0 CD A:LYS275 5.0 22.3 1.0

S.J.Williams, B.L.Mark, D.J.Vocadlo, M.N.James, S.G.Withers. Aspartate 313 in the Streptomyces Plicatus Hexosaminidase Plays A Critical Role in Substrate-Assisted Catalysis By Orienting the 2-Acetamido Group and Stabilizing the Transition State. J.Biol.Chem. V. 277 40055 2002.
ISSN: ISSN 0021-9258
PubMed: 12171933
DOI: 10.1074/JBC.M206481200