Manganese in PDB 2ocl: Crystal Structure of Valacyclovir Hydrolase S122A Mutant

The structure of Crystal Structure of Valacyclovir Hydrolase S122A Mutant, PDB code: 2ocl was solved by L.Lai, Z.Xu, G.L.Amidon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.39 / 1.90
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	88.790, 88.790, 86.010, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 20.8

The structure of Crystal Structure of Valacyclovir Hydrolase S122A Mutant also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Manganese atom in the Crystal Structure of Valacyclovir Hydrolase S122A Mutant (pdb code 2ocl). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Crystal Structure of Valacyclovir Hydrolase S122A Mutant, PDB code: 2ocl:

Manganese binding site 1 out of 1 in the Crystal Structure of Valacyclovir Hydrolase S122A Mutant


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Valacyclovir Hydrolase S122A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:20.4 occ:1.00 OD2 A:ASP78 2.1 19.1 1.0 ND1 A:HIS35 2.2 19.1 1.0 O A:HOH476 2.3 21.7 1.0 OE2 A:GLU57 2.3 18.8 1.0 OE1 A:GLU57 2.3 22.6 1.0 ND1 A:HIS84 2.5 20.8 1.0 CD A:GLU57 2.6 24.1 1.0 CE1 A:HIS35 2.9 20.9 1.0 CG A:ASP78 3.0 18.7 1.0 OD1 A:ASP78 3.3 18.0 1.0 CG A:HIS35 3.4 19.1 1.0 CE1 A:HIS84 3.4 21.8 1.0 CG A:HIS84 3.5 21.9 1.0 CB A:HIS84 3.8 19.8 1.0 CB A:HIS35 3.9 16.4 1.0 N A:HIS84 4.0 18.4 1.0 CG A:GLU57 4.2 20.8 1.0 NE2 A:HIS35 4.2 20.0 1.0 OE1 A:GLN37 4.3 22.5 1.0 CB A:ASP78 4.4 16.9 1.0 CD2 A:HIS35 4.4 21.0 1.0 NE2 A:HIS84 4.5 23.2 1.0 CA A:HIS84 4.5 20.9 1.0 CD2 A:HIS84 4.6 22.1 1.0 O A:HOH319 4.7 19.8 1.0 CB A:SER55 4.7 17.7 1.0 C A:HIS35 4.8 19.7 1.0 N A:TYR36 4.9 20.1 1.0 CD A:GLN37 4.9 21.9 1.0 C A:GLY83 4.9 19.3 1.0 N A:GLY56 4.9 18.3 1.0 CA A:GLY83 4.9 18.4 1.0 N A:GLU57 4.9 20.2 1.0 CB A:GLU57 5.0 21.4 1.0 CA A:HIS35 5.0 18.5 1.0

L.Lai, Z.Xu, J.Zhou, K.D.Lee, G.L.Amidon. Molecular Basis of Prodrug Activation By Human Valacyclovirase, An Alpha-Amino Acid Ester Hydrolase. J.Biol.Chem. V. 283 9318 2008.
ISSN: ISSN 0021-9258
PubMed: 18256025
DOI: 10.1074/JBC.M709530200