Zinc in PDB 3q70: Secreted Aspartic Protease in Complex with Ritonavir

All present enzymatic activity of Secreted Aspartic Protease in Complex with Ritonavir:
3.4.23.24;

The structure of Secreted Aspartic Protease in Complex with Ritonavir, PDB code: 3q70 was solved by H.Koester, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.280, 65.460, 98.450, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / 20.4

The binding sites of Zinc atom in the Secreted Aspartic Protease in Complex with Ritonavir (pdb code 3q70). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Secreted Aspartic Protease in Complex with Ritonavir, PDB code: 3q70:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Secreted Aspartic Protease in Complex with Ritonavir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Secreted Aspartic Protease in Complex with Ritonavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn3000 b:9.2 occ:1.00 O A:HOH6195 1.9 10.6 1.0 O A:HOH6204 2.0 18.7 1.0 OD2 A:ASP57 2.0 10.8 1.0 CG A:ASP57 2.8 8.1 1.0 OD1 A:ASP57 2.9 7.2 1.0 CB A:ASP57 4.2 7.2 1.0 OG1 A:THR55 4.3 9.0 1.0 NE2 A:GLN61 4.7 17.2 1.0 CB A:THR55 4.8 8.0 1.0

Zinc binding site 2 out of 2 in the Secreted Aspartic Protease in Complex with Ritonavir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Secreted Aspartic Protease in Complex with Ritonavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn3001 b:24.4 occ:1.00 O A:HOH6202 2.0 28.0 1.0 O A:HOH6201 2.0 27.7 1.0 O A:HOH6200 2.1 18.3 1.0 O A:HOH6199 2.2 21.0 1.0 O A:HOH6196 2.2 18.6 1.0 OD2 A:ASP322 3.9 11.0 1.0 O A:THR342 4.1 20.7 1.0 NZ A:LYS152 4.1 16.5 1.0 OXT A:THR342 4.2 36.6 1.0 O A:HOH6080 4.2 14.5 1.0 O A:HOH6119 4.3 22.8 1.0 OD1 A:ASP322 4.3 13.6 1.0 C A:THR342 4.5 31.4 1.0 CG A:ASP322 4.5 8.7 1.0 CE A:LYS152 4.9 16.6 1.0 CD A:LYS152 4.9 19.6 1.0

H.Koester, A.Heine, G.Klebe. The Bindingmode of Hiv-1 Protease Inhibitors to Pepsin-Like Aspartic Proteinases To Be Published.