Zinc in PDB 3gam: Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity

All present enzymatic activity of Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity:
1.10.99.2;

The structure of Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity, PDB code: 3gam was solved by M.Sturdy, S.D.Pegan, A.Maiti, L.Marler, A.D.Mesecar, J.M.Pezzuto, M.Cushman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.49 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.346, 83.889, 106.696, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.9

The binding sites of Zinc atom in the Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity (pdb code 3gam). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity, PDB code: 3gam:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn233 b:35.6 occ:1.00 SG A:CYS222 2.0 35.6 1.0 ND1 A:HIS173 2.1 27.4 1.0 ND1 A:HIS177 2.4 34.8 1.0 O A:CYS222 2.4 39.1 1.0 CB A:CYS222 2.9 39.7 1.0 CG A:HIS177 3.1 30.9 1.0 CG A:HIS173 3.1 24.9 1.0 CE1 A:HIS173 3.1 28.6 1.0 CB A:HIS177 3.1 24.8 1.0 C A:CYS222 3.2 39.5 1.0 CB A:HIS173 3.4 23.3 1.0 CE1 A:HIS177 3.5 35.1 1.0 CA A:CYS222 3.6 39.6 1.0 CA A:HIS173 3.6 23.2 1.0 N A:THR223 4.2 38.8 1.0 NE2 A:HIS173 4.2 26.9 1.0 CD2 A:HIS173 4.2 27.0 1.0 CD2 A:HIS177 4.3 35.8 1.0 NE2 A:HIS177 4.4 35.8 1.0 C A:HIS173 4.6 21.9 1.0 O A:HIS173 4.6 23.5 1.0 N A:HIS173 4.6 23.7 1.0 CA A:HIS177 4.7 24.4 1.0 O A:GLN172 4.7 23.0 1.0 CA A:THR223 4.7 38.2 1.0 N A:CYS222 4.8 40.5 1.0 CD1 A:TYR132 4.8 35.1 1.0 CE1 A:TYR132 4.8 33.1 1.0 C A:GLN172 5.0 23.8 1.0

Zinc binding site 2 out of 2 in the Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn233 b:23.8 occ:1.00 ND1 B:HIS173 2.1 24.7 1.0 O B:CYS222 2.1 21.8 1.0 ND1 B:HIS177 2.1 23.0 1.0 SG B:CYS222 2.3 22.4 1.0 CB B:CYS222 2.8 24.0 1.0 C B:CYS222 2.9 22.1 1.0 CG B:HIS177 3.1 19.9 1.0 CG B:HIS173 3.1 22.6 1.0 CE1 B:HIS173 3.1 23.3 1.0 CE1 B:HIS177 3.2 20.7 1.0 CB B:HIS177 3.3 14.8 1.0 CB B:HIS173 3.4 18.7 1.0 CA B:CYS222 3.4 22.3 1.0 CA B:HIS173 3.6 18.5 1.0 N B:THR223 4.1 21.0 1.0 NE2 B:HIS173 4.2 20.5 1.0 CD2 B:HIS173 4.2 22.4 1.0 CD2 B:HIS177 4.2 24.3 1.0 NE2 B:HIS177 4.3 24.2 1.0 CA B:THR223 4.5 20.1 1.0 N B:CYS222 4.6 23.0 1.0 N B:HIS173 4.6 18.1 1.0 C B:HIS173 4.6 17.1 1.0 O B:HIS173 4.7 17.3 1.0 O B:GLN172 4.7 15.7 1.0 CA B:HIS177 4.8 14.3 1.0 O B:HOH298 4.9 40.1 1.0 CZ3 B:TRP169 5.0 22.5 1.0 C B:GLN172 5.0 16.9 1.0

A.Maiti, P.V.Reddy, M.Sturdy, L.Marler, S.D.Pegan, A.D.Mesecar, J.M.Pezzuto, M.Cushman. Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activities. J.Med.Chem. V. 52 1873 2009.
ISSN: ISSN 0022-2623
PubMed: 19265439
DOI: 10.1021/JM801335Z