Zinc in PDB 5qpw: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A, PDB code: 5qpw was solved by J.K.Petrick, E.R.Nelson, L.Muenzker, T.Krojer, A.Douangamath, J.Brandao-Neto, F.Von Delft, C.Dekker, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.90 / 1.72
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.824, 57.824, 395.410, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 23.1

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A (pdb code 5qpw). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A, PDB code: 5qpw:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:19.4 occ:0.59 O A:HOH531 1.6 35.6 1.0 O A:HOH620 1.8 41.3 1.0 O A:HOH577 2.0 27.6 1.0 OD2 A:ASP102 2.1 21.3 1.0 OD1 A:ASP98 2.1 11.4 0.5 OD2 A:ASP98 2.6 12.2 0.5 CG A:ASP98 2.7 11.9 0.5 CG A:ASP102 3.0 22.9 1.0 OD1 A:ASP102 3.2 24.4 1.0 OD2 A:ASP170 4.0 27.9 1.0 CB A:ASP98 4.1 12.4 0.5 OE1 A:GLN167 4.1 17.5 0.5 O A:HOH771 4.2 36.1 1.0 O A:HOH597 4.2 27.4 1.0 CB A:ASP102 4.4 20.0 1.0 NE2 A:GLN167 4.4 13.6 0.5 O A:ASP98 4.4 13.0 0.5 CD A:GLN167 4.7 14.6 0.5 CA A:ASP98 4.8 13.2 0.5 C A:ASP98 4.9 13.7 0.5 NZ A:LYS273 4.9 37.5 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000632A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:24.8 occ:0.50 O A:HOH677 1.8 31.5 1.0 OD1 A:ASP250 2.0 44.0 1.0 O A:HOH543 2.0 38.7 1.0 O A:HOH522 2.1 30.1 1.0 O A:HOH665 2.2 30.6 1.0 O A:HOH715 2.3 47.2 1.0 CG A:ASP250 3.1 39.9 1.0 OD2 A:ASP250 3.6 48.7 1.0 O A:HOH541 3.9 30.7 0.5 OD2 A:ASP254 3.9 27.4 1.0 NE2 A:GLN247 4.0 25.3 1.0 OD2 A:ASP268 4.0 33.5 1.0 O A:ASP250 4.2 27.5 1.0 NZ A:LYS264 4.2 31.1 0.5 O A:HOH793 4.2 43.4 1.0 CB A:ASP250 4.4 31.4 1.0 OD1 A:ASP251 4.4 23.7 1.0 OD1 A:ASP268 4.4 27.9 1.0 C A:ASP250 4.5 27.3 1.0 CB A:ASP254 4.5 29.4 1.0 CG A:ASP254 4.6 30.5 1.0 CG A:ASP268 4.6 32.0 1.0 N A:ASP251 4.9 26.8 1.0

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition - Fpps Screened Against the Dsi Fragment Library To Be Published.