Zinc in PDB 2wgu: Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid

The structure of Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid, PDB code: 2wgu was solved by S.Johansson, E.Nilsson, W.Qian, D.Guilligay, T.Crepin, S.Cusack, N.Arnberg, M.Elofsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.33 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.140, 69.930, 74.450, 90.00, 94.35, 90.00
R / Rfree (%)	18.251 / 22.348

The binding sites of Zinc atom in the Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid (pdb code 2wgu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid, PDB code: 2wgu:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2 b:29.0 occ:1.00 O A:HOH2006 2.0 45.9 1.0 O A:HOH2007 2.2 33.9 1.0 NE2 C:HIS231 2.2 14.7 1.0 CD2 C:HIS231 3.1 16.2 1.0 CE1 C:HIS231 3.3 15.5 1.0 CG C:HIS231 4.3 15.7 1.0 ND1 C:HIS231 4.3 16.0 1.0 CD1 C:ILE232 4.4 16.2 1.0 O C:HOH2039 4.5 22.5 1.0 CG1 C:ILE232 4.6 16.8 1.0 OE2 C:GLU351 4.6 20.9 1.0 O A:HOH2010 5.0 47.6 1.0

Zinc binding site 2 out of 3 in the Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:28.7 occ:1.00 OE2 A:GLU351 1.8 22.6 1.0 NE2 A:HIS231 2.0 20.8 1.0 O B:HOH2006 2.4 24.0 1.0 O B:HOH2007 2.4 24.3 1.0 CD A:GLU351 2.8 19.2 1.0 CE1 A:HIS231 2.9 19.9 1.0 CD2 A:HIS231 3.0 20.9 1.0 O B:HOH2133 3.2 31.2 1.0 CG A:GLU351 3.3 18.7 1.0 OE1 A:GLU351 4.0 22.1 1.0 O A:HOH2036 4.0 36.4 1.0 ND1 A:HIS231 4.0 20.7 1.0 O A:VAL225 4.1 22.1 1.0 CG A:HIS231 4.1 21.3 1.0 O B:HOH2126 4.3 36.9 1.0 CE B:LYS300 4.4 27.5 1.0 O A:VAL226 4.5 26.7 1.0 CB A:GLU351 4.6 17.7 1.0 CA A:VAL226 4.6 24.7 1.0 CD1 A:ILE232 4.8 24.2 1.0 C A:VAL226 4.9 25.4 1.0 NZ B:LYS300 4.9 25.0 1.0

Zinc binding site 3 out of 3 in the Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Methoxycarbonyl -3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2 b:28.5 occ:1.00 OE2 B:GLU351 1.9 25.4 1.0 NE2 B:HIS231 2.1 21.1 1.0 O C:HOH2007 2.3 24.1 1.0 CD B:GLU351 2.9 21.6 1.0 CE1 B:HIS231 3.0 20.5 1.0 O B:HOH2035 3.0 45.6 1.0 CD2 B:HIS231 3.1 20.6 1.0 CG B:GLU351 3.7 21.5 1.0 O C:HOH2167 3.7 31.2 1.0 OE1 B:GLU351 3.8 23.6 1.0 O B:HOH2198 3.9 21.2 1.0 ND1 B:HIS231 4.1 18.5 1.0 O B:VAL225 4.2 19.5 1.0 CE C:LYS300 4.2 25.4 1.0 CG B:HIS231 4.2 20.9 1.0 O B:VAL226 4.4 23.2 1.0 NZ C:LYS300 4.5 24.6 1.0 CA B:VAL226 4.7 22.9 1.0 CD1 B:ILE232 4.8 24.4 1.0 C B:VAL226 4.9 23.4 1.0 O C:HOH2159 4.9 18.5 1.0 CB B:GLU351 4.9 19.0 1.0 CD C:LYS300 5.0 26.2 1.0

S.Johansson, E.Nilsson, W.Qian, D.Guilligay, T.Crepin, S.Cusack, N.Arnberg, M.Elofsson. Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids As Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis. J.Med.Chem. V. 52 3666 2009.
ISSN: ISSN 0022-2623
PubMed: 19456100
DOI: 10.1021/JM801609S