Zinc in PDB 4xdg: Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule

All present enzymatic activity of Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule:
1.10.99.2;

The structure of Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule, PDB code: 4xdg was solved by S.Sirigu, F.Nepveu, L.Vuillard, G.Ferry, T.Isabet, A.Thompson, J.A.Boutin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.81 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.480, 83.630, 106.370, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 18.7

The binding sites of Zinc atom in the Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule (pdb code 4xdg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule, PDB code: 4xdg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule


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 Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:29.5 occ:1.00 ND1 A:HIS173 2.0 28.0 1.0 O A:CYS222 2.1 31.3 1.0 ND1 A:HIS177 2.1 31.5 1.0 SG A:CYS222 2.3 28.6 1.0 CB A:CYS222 2.8 27.9 1.0 C A:CYS222 2.9 34.8 1.0 CE1 A:HIS173 3.0 28.9 1.0 CG A:HIS177 3.0 27.4 1.0 CG A:HIS173 3.0 25.8 1.0 CE1 A:HIS177 3.1 32.0 1.0 CB A:HIS177 3.3 23.0 1.0 CA A:CYS222 3.4 29.7 1.0 CB A:HIS173 3.4 22.3 1.0 CA A:HIS173 3.7 20.6 1.0 N A:THR223 4.0 32.9 1.0 NE2 A:HIS173 4.1 27.5 1.0 CD2 A:HIS173 4.2 26.0 1.0 CD2 A:HIS177 4.2 30.4 1.0 NE2 A:HIS177 4.2 31.8 1.0 N A:CYS222 4.6 33.2 1.0 N A:HIS173 4.6 19.9 1.0 CA A:THR223 4.6 32.1 1.0 C A:HIS173 4.6 23.2 1.0 O A:HIS173 4.6 22.8 1.0 O A:GLN172 4.7 22.6 1.0 CA A:HIS177 4.8 21.6 1.0 CD1 A:TYR132 4.9 29.0 0.5 C A:GLN172 4.9 22.0 1.0 CZ3 A:TRP169 5.0 29.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule


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 Quinone Reductase II in Complex with 2-(4- Aminophenyl)-5-Methoxy-1-Oxy-Indol-3-One Molecule within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:18.3 occ:1.00 ND1 B:HIS173 2.0 18.9 1.0 O B:CYS222 2.0 17.2 1.0 ND1 B:HIS177 2.1 19.2 1.0 SG B:CYS222 2.3 17.8 1.0 CB B:CYS222 2.8 15.7 1.0 C B:CYS222 2.9 19.2 1.0 CE1 B:HIS173 3.0 19.1 1.0 CG B:HIS177 3.0 17.2 1.0 CG B:HIS173 3.0 17.9 1.0 CE1 B:HIS177 3.1 17.8 1.0 CB B:HIS177 3.3 14.4 1.0 CA B:CYS222 3.4 16.7 1.0 CB B:HIS173 3.4 15.7 1.0 CA B:HIS173 3.6 13.7 1.0 N B:THR223 4.0 18.0 1.0 NE2 B:HIS173 4.1 19.6 1.0 CD2 B:HIS173 4.2 18.5 1.0 CD2 B:HIS177 4.2 17.8 1.0 NE2 B:HIS177 4.2 18.7 1.0 N B:HIS173 4.5 13.2 1.0 N B:CYS222 4.6 18.2 1.0 CA B:THR223 4.6 18.7 1.0 C B:HIS173 4.6 15.1 1.0 O B:HIS173 4.6 14.8 1.0 O B:GLN172 4.6 15.8 1.0 O B:HOH653 4.7 50.5 1.0 CA B:HIS177 4.8 13.1 1.0 C B:GLN172 4.9 15.9 1.0

L.E.Cassagnes, N.Rakotoarivelo, S.Sirigu, P.Perio, E.Najahi, L.M.Chavas, A.Thompson, R.Gayon, G.Ferry, J.A.Boutin, A.Valentin, K.Reybier, F.Nepveu. Role of Quinone Reductase 2 in the Antimalarial Properties of Indolone-Type Derivatives. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 28146103
DOI: 10.3390/MOLECULES22020210