Zinc in PDB 4xdh: Crystal Structure of Quinone Reductase II in Complex with A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule

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

The structure of Crystal Structure of Quinone Reductase II in Complex with A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule, PDB code: 4xdh 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)	27.82 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.510, 84.030, 106.420, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 19.9

The binding sites of Zinc atom in the Crystal Structure of Quinone Reductase II in Complex with A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule (pdb code 4xdh). 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 A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule, PDB code: 4xdh:
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 A 2-(4- Methoxy-Phenyl)-5-Methoxy-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 A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:36.7 occ:1.00 CD2 A:HIS173 2.0 33.0 1.0 ND1 A:HIS177 2.0 38.3 1.0 O A:CYS222 2.0 38.5 1.0 SG A:CYS222 2.2 35.5 1.0 CB A:CYS222 2.8 33.7 1.0 C A:CYS222 2.8 40.4 1.0 CG A:HIS173 2.9 30.6 1.0 CE1 A:HIS177 3.0 39.0 1.0 CG A:HIS177 3.0 35.3 1.0 NE2 A:HIS173 3.1 34.1 1.0 CB A:HIS177 3.3 30.3 1.0 CA A:CYS222 3.4 35.8 1.0 CB A:HIS173 3.4 26.6 1.0 CA A:HIS173 3.6 25.6 1.0 N A:THR223 4.0 39.5 1.0 NE2 A:HIS177 4.1 39.4 1.0 CD2 A:HIS177 4.1 38.1 1.0 ND1 A:HIS173 4.1 32.7 1.0 CE1 A:HIS173 4.2 33.1 1.0 N A:HIS173 4.5 25.9 1.0 N A:CYS222 4.5 39.0 1.0 CA A:THR223 4.5 40.6 1.0 C A:HIS173 4.6 29.0 1.0 O A:HIS173 4.7 28.2 1.0 O A:GLN172 4.7 30.1 1.0 CA A:HIS177 4.8 28.5 1.0 C A:GLN172 4.9 29.4 1.0 CZ3 A:TRP169 4.9 32.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Quinone Reductase II in Complex with A 2-(4- Methoxy-Phenyl)-5-Methoxy-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 A 2-(4- Methoxy-Phenyl)-5-Methoxy-Indol-3-One Molecule within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:27.9 occ:1.00 CD2 B:HIS173 2.0 25.4 1.0 O B:CYS222 2.1 26.4 1.0 SG B:CYS222 2.3 24.9 1.0 CD2 B:HIS177 2.4 25.9 1.0 CB B:CYS222 2.8 22.1 1.0 C B:CYS222 2.9 27.0 1.0 CG B:HIS173 2.9 23.9 1.0 CG B:HIS177 3.0 23.6 1.0 NE2 B:HIS173 3.1 26.4 1.0 CB B:HIS177 3.2 18.7 1.0 CB B:HIS173 3.4 19.7 1.0 CA B:CYS222 3.4 22.8 1.0 NE2 B:HIS177 3.6 26.6 1.0 CA B:HIS173 3.6 18.7 1.0 N B:THR223 4.0 25.3 1.0 ND1 B:HIS173 4.1 25.9 1.0 CE1 B:HIS173 4.1 25.3 1.0 ND1 B:HIS177 4.3 26.1 1.0 CE1 B:HIS177 4.5 26.0 1.0 N B:HIS173 4.5 18.6 1.0 N B:CYS222 4.6 24.1 1.0 CA B:THR223 4.6 25.4 1.0 C B:HIS173 4.6 23.4 1.0 O B:GLN172 4.6 23.1 1.0 O B:HIS173 4.7 23.9 1.0 CA B:HIS177 4.8 17.7 1.0 C B:GLN172 4.9 22.7 1.0 CZ3 B:TRP169 4.9 26.0 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