Zinc in PDB 4xqa: Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462

The structure of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462, PDB code: 4xqa was solved by T.Stehle, A.M.Liaci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.27 / 1.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.230, 75.620, 131.110, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.2

The binding sites of Zinc atom in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462 (pdb code 4xqa). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462, PDB code: 4xqa:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:34.0 occ:0.75 OE2 A:GLU351 1.7 46.6 1.0 NE2 A:HIS231 2.0 31.5 1.0 O A:HOH504 2.9 42.5 1.0 CD A:GLU351 2.9 40.9 1.0 CE1 A:HIS231 2.9 33.8 1.0 CD2 A:HIS231 3.0 30.7 1.0 CG A:GLU351 3.7 36.6 1.0 OE1 A:GLU351 3.8 40.0 1.0 O A:HOH525 3.8 45.6 1.0 O B:HOH542 3.9 53.5 1.0 ND1 A:HIS231 4.1 32.9 1.0 CG A:HIS231 4.2 29.6 1.0 O A:VAL225 4.3 29.7 1.0 NZ B:LYS300 4.4 43.6 1.0 CE B:LYS300 4.4 43.6 1.0 O A:VAL226 4.8 36.8 1.0 CB A:GLU351 4.8 31.0 1.0 CD1 A:ILE232 4.8 40.9 1.0 CA A:VAL226 4.9 32.7 1.0

Zinc binding site 2 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn403 b:32.3 occ:1.00 OE1 B:GLU351 2.0 34.0 1.0 NE2 B:HIS231 2.0 25.2 1.0 CE1 B:HIS231 2.9 25.9 1.0 CD B:GLU351 3.0 31.4 1.0 CD2 B:HIS231 3.0 26.0 1.0 CG B:GLU351 3.7 28.1 1.0 O B:HOH552 3.8 38.6 1.0 OE2 B:GLU351 4.0 34.1 1.0 ND1 B:HIS231 4.1 26.9 1.0 CG B:HIS231 4.1 25.2 1.0 O B:VAL225 4.2 26.1 1.0 CE C:LYS300 4.2 34.4 1.0 NZ C:LYS300 4.4 35.0 1.0 O B:VAL226 4.4 29.3 1.0 CA B:VAL226 4.6 26.7 1.0 C B:VAL226 4.8 28.1 1.0 CB B:GLU351 4.9 24.1 1.0 CD1 B:ILE232 5.0 32.5 1.0

Zinc binding site 3 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0462 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn402 b:32.8 occ:1.00 NE2 C:HIS231 2.0 26.5 1.0 CE1 C:HIS231 3.0 26.4 1.0 CD2 C:HIS231 3.1 26.3 1.0 ND1 C:HIS231 4.1 24.6 1.0 CG C:HIS231 4.2 24.4 1.0 CD1 C:ILE232 4.4 31.7 1.0 O C:HOH501 4.6 20.7 1.0 OE2 C:GLU351 4.6 29.3 1.0 CG1 C:ILE232 4.8 29.3 1.0

R.Caraballo, M.Saleeb, J.Bauer, A.M.Liaci, N.Chandra, R.J.Storm, L.Frangsmyr, W.Qian, T.Stehle, N.Arnberg, M.Elofsson. Triazole Linker-Based Trivalent Sialic Acid Inhibitors of Adenovirus Type 37 Infection of Human Corneal Epithelial Cells. Org.Biomol.Chem. V. 13 9194 2015.
ISSN: ESSN 1477-0539
PubMed: 26177934
DOI: 10.1039/C5OB01025J