Zinc in PDB 6r0a: T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol

The structure of T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol, PDB code: 6r0a was solved by J.K.Petrick, L.Muenzker, C.Schleberger, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.98 / 1.32
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.191, 58.191, 395.892, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 21.5

The binding sites of Zinc atom in the T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol (pdb code 6r0a). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol, PDB code: 6r0a:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:28.7 occ:0.50 O A:HOH514 1.9 40.4 1.0 O A:HOH502 2.0 27.4 1.0 OD2 A:ASP250 2.1 29.6 0.4 O A:HOH586 2.1 39.6 1.0 O A:HOH629 2.4 35.3 1.0 CG A:ASP250 3.1 29.1 0.4 OD1 A:ASP250 3.5 31.2 0.4 O A:HOH604 3.9 35.6 1.0 NE2 A:GLN247 4.0 25.2 1.0 OD2 A:ASP268 4.1 27.8 1.0 OD1 A:ASP254 4.2 28.3 1.0 O A:ASP250 4.3 25.1 0.4 O A:HOH667 4.3 50.1 1.0 NZ A:LYS264 4.3 44.5 1.0 CB A:ASP250 4.4 24.4 0.6 O A:ASP250 4.4 25.0 0.6 OD1 A:ASP251 4.4 22.6 1.0 CB A:ASP250 4.4 24.1 0.4 OD1 A:ASP268 4.4 27.3 1.0 C A:ASP250 4.6 25.1 0.4 C A:ASP250 4.6 24.8 0.6 CB A:ASP254 4.6 25.2 1.0 CG A:ASP254 4.7 27.5 1.0 CG A:ASP268 4.7 27.1 1.0 OD2 A:ASP250 4.9 29.2 0.6 N A:ASP251 4.9 21.5 1.0 CG A:ASP250 5.0 28.7 0.6

Zinc binding site 2 out of 2 in the T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1- Yl)Methyl)-1H-Indol-5-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:21.0 occ:0.60 O A:HOH584 1.9 46.6 1.0 O A:HOH583 1.9 49.3 1.0 OD1 A:ASP98 2.0 20.8 1.0 OD2 A:ASP102 2.1 27.9 1.0 O A:HOH508 2.1 30.1 1.0 CG A:ASP98 2.6 22.6 1.0 OD2 A:ASP98 2.6 27.4 1.0 CG A:ASP102 3.0 24.4 1.0 OD1 A:ASP102 3.3 26.0 1.0 O A:HOH692 3.7 46.6 1.0 OD2 A:ASP170 3.9 30.3 1.0 CB A:ASP98 4.1 17.4 1.0 OE1 A:GLN167 4.3 27.7 1.0 O A:HOH756 4.3 60.9 1.0 O A:HOH509 4.4 29.3 1.0 CB A:ASP102 4.4 21.9 1.0 NE2 A:GLN167 4.5 28.9 1.0 NZ A:LYS273 4.5 31.4 1.0 O A:ASP98 4.5 18.4 1.0 CA A:ASP98 4.8 16.1 1.0 O A:HOH667 4.8 50.1 1.0 CD A:GLN167 4.9 38.1 1.0 C A:ASP98 4.9 18.6 1.0 O A:HOH765 5.0 46.5 1.0 CG1 A:VAL171 5.0 27.1 1.0

J.K.Petrick, J.Wolfgang. T. Cruzi Fpps in Complex with 3-((4-(Benzo[D]Thiazol-2-Yl)Piperazin-1-Yl)Methyl) -1H-Indol-5-Ol To Be Published.