Zinc in PDB 2wgt: Structure of Human Adenovirus Serotype 37 Fibre Head in Complex with A Sialic Acid Derivative, O-Methyl 5-N- Propaonyl-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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid, PDB code: 2wgt 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)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.270, 69.990, 75.000, 90.00, 94.42, 90.00
R / Rfree (%)	18.3 / 22.6

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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid (pdb code 2wgt). 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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid, PDB code: 2wgt:
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- Propaonyl-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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1367 b:29.8 occ:1.00 OE2 A:GLU351 1.8 23.4 1.0 NE2 A:HIS231 2.0 23.6 1.0 O A:HOH2217 2.3 26.6 1.0 O A:HOH2218 2.3 31.9 1.0 CD A:GLU351 2.9 21.0 1.0 CE1 A:HIS231 2.9 22.7 1.0 CD2 A:HIS231 3.0 24.4 1.0 O B:HOH2136 3.2 31.7 1.0 CG A:GLU351 3.4 20.4 1.0 OE1 A:GLU351 4.0 23.2 1.0 O A:HOH2021 4.0 41.9 1.0 ND1 A:HIS231 4.1 24.2 1.0 CG A:HIS231 4.1 23.8 1.0 O A:VAL225 4.1 24.1 1.0 CE B:LYS300 4.3 29.6 1.0 O B:HOH2126 4.4 37.5 1.0 O A:VAL226 4.5 26.4 1.0 CB A:GLU351 4.7 19.2 1.0 CA A:VAL226 4.7 25.2 1.0 NZ B:LYS300 4.7 29.0 1.0 CD1 A:ILE232 4.8 24.5 1.0 C A:VAL226 4.9 26.0 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- Propaonyl-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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1367 b:29.2 occ:1.00 OE2 B:GLU351 1.9 25.0 1.0 NE2 B:HIS231 2.1 21.9 1.0 O B:HOH2220 2.3 26.1 1.0 CD B:GLU351 2.9 21.6 1.0 CE1 B:HIS231 3.0 22.0 1.0 O B:HOH2022 3.0 44.5 1.0 CD2 B:HIS231 3.1 22.3 1.0 CG B:GLU351 3.6 21.3 1.0 OE1 B:GLU351 3.8 22.7 1.0 O B:HOH2199 3.9 19.4 1.0 O C:HOH2173 3.9 42.6 1.0 ND1 B:HIS231 4.2 20.3 1.0 O B:VAL225 4.2 20.3 1.0 CG B:HIS231 4.2 21.7 1.0 CE C:LYS300 4.3 26.0 1.0 O B:VAL226 4.4 21.9 1.0 NZ C:LYS300 4.5 26.2 1.0 CA B:VAL226 4.7 22.3 1.0 CD1 B:ILE232 4.8 22.4 1.0 C B:VAL226 4.9 22.6 1.0 CB B:GLU351 5.0 19.9 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- Propaonyl-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- Propaonyl-3,5-Dideoxy-D-Glycero-A-D-Galacto-2- Nonulopyranosylonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1366 b:28.7 occ:1.00 O C:HOH2267 1.8 30.1 1.0 NE2 C:HIS231 2.2 16.2 1.0 O C:HOH2268 2.2 36.5 1.0 CD2 C:HIS231 3.1 17.3 1.0 CE1 C:HIS231 3.1 18.0 1.0 ND1 C:HIS231 4.3 18.2 1.0 CG C:HIS231 4.3 16.8 1.0 O C:HOH2028 4.5 22.5 1.0 CD1 C:ILE232 4.5 20.4 1.0 OE2 C:GLU351 4.6 21.8 1.0 CG1 C:ILE232 4.7 18.6 1.0 O C:HOH2174 5.0 43.2 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