Zinc in PDB 3g5m: 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: 3g5m was solved by A.Maiti, M.Sturdy, L.Marler, S.D.Pegan, 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)	66.08 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.734, 84.231, 106.312, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.2

The binding sites of Zinc atom in the Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory Activity (pdb code 3g5m). 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: 3g5m:
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:Zn231 b:28.7 occ:1.00 ND1 A:HIS173 2.1 23.0 1.0 SG A:CYS222 2.1 29.5 1.0 ND1 A:HIS177 2.2 30.9 1.0 O A:CYS222 2.2 28.4 1.0 CB A:CYS222 2.8 29.3 1.0 C A:CYS222 3.0 28.8 1.0 CG A:HIS177 3.0 27.5 1.0 CG A:HIS173 3.0 23.4 1.0 CE1 A:HIS173 3.0 24.7 1.0 CB A:HIS177 3.2 21.9 1.0 CE1 A:HIS177 3.2 30.3 1.0 CB A:HIS173 3.3 20.9 1.0 CA A:CYS222 3.5 29.4 1.0 CA A:HIS173 3.7 20.1 1.0 N A:THR223 4.1 28.9 1.0 NE2 A:HIS173 4.1 22.2 1.0 CD2 A:HIS173 4.1 22.6 1.0 CD2 A:HIS177 4.2 29.1 1.0 NE2 A:HIS177 4.3 34.2 1.0 O A:GLN172 4.6 20.6 1.0 N A:HIS173 4.6 20.3 1.0 CA A:THR223 4.6 29.1 1.0 C A:HIS173 4.6 19.1 1.0 N A:CYS222 4.6 30.4 1.0 O A:HIS173 4.6 19.1 1.0 CA A:HIS177 4.7 22.3 1.0 CE1 A:HIS227 4.9 30.7 1.0 C A:GLN172 4.9 20.1 1.0 O A:HOH391 4.9 94.2 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:Zn231 b:20.6 occ:1.00 ND1 B:HIS173 2.1 18.4 1.0 ND1 B:HIS177 2.1 19.8 1.0 O B:CYS222 2.2 21.4 1.0 SG B:CYS222 2.2 20.2 1.0 CB B:CYS222 2.8 23.4 1.0 C B:CYS222 3.0 23.2 1.0 CG B:HIS173 3.0 18.0 1.0 CG B:HIS177 3.1 17.3 1.0 CE1 B:HIS173 3.1 20.1 1.0 CE1 B:HIS177 3.2 18.3 1.0 CB B:HIS177 3.3 12.8 1.0 CB B:HIS173 3.3 12.5 1.0 CA B:CYS222 3.5 22.5 1.0 CA B:HIS173 3.6 14.2 1.0 N B:THR223 4.1 21.1 1.0 NE2 B:HIS173 4.2 17.3 1.0 CD2 B:HIS173 4.2 18.7 1.0 CD2 B:HIS177 4.2 19.3 1.0 NE2 B:HIS177 4.2 19.7 1.0 O B:HOH325 4.4 49.7 1.0 N B:HIS173 4.5 13.2 1.0 C B:HIS173 4.6 13.1 1.0 CA B:THR223 4.6 20.4 1.0 N B:CYS222 4.6 23.1 1.0 O B:GLN172 4.6 13.0 1.0 O B:HIS173 4.6 13.7 1.0 CA B:HIS177 4.8 11.8 1.0 C B:GLN172 4.9 14.4 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