Zinc in PDB 3nfr: Casimiroin Analog Inhibitor of Quinone Reductase 2

All present enzymatic activity of Casimiroin Analog Inhibitor of Quinone Reductase 2:
1.10.99.2;

The structure of Casimiroin Analog Inhibitor of Quinone Reductase 2, PDB code: 3nfr was solved by M.Sturdy, A.D.Mesecar, K.Jermihov, M.Cushman, A.Maiti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.56 / 1.57
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.057, 83.206, 106.465, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 21.9

The binding sites of Zinc atom in the Casimiroin Analog Inhibitor of Quinone Reductase 2 (pdb code 3nfr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Casimiroin Analog Inhibitor of Quinone Reductase 2, PDB code: 3nfr:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Casimiroin Analog Inhibitor of Quinone Reductase 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Casimiroin Analog Inhibitor of Quinone Reductase 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn231 b:29.5 occ:1.00 ND1 A:HIS177 2.1 32.2 1.0 ND1 A:HIS173 2.1 26.9 1.0 SG A:CYS222 2.1 29.7 1.0 O A:CYS222 2.1 28.7 1.0 CB A:CYS222 2.7 28.8 1.0 C A:CYS222 2.9 30.6 1.0 CE1 A:HIS173 3.0 30.2 1.0 CG A:HIS177 3.0 28.3 1.0 CE1 A:HIS177 3.1 35.9 1.0 CG A:HIS173 3.1 25.9 1.0 CB A:HIS177 3.2 24.2 1.0 CA A:CYS222 3.3 32.1 1.0 CB A:HIS173 3.5 22.1 1.0 CA A:HIS173 3.7 22.5 1.0 N A:THR223 4.0 32.0 1.0 NE2 A:HIS173 4.1 29.9 1.0 CD2 A:HIS177 4.2 35.4 1.0 NE2 A:HIS177 4.2 34.2 1.0 CD2 A:HIS173 4.2 24.2 1.0 N A:CYS222 4.6 33.6 1.0 C A:HIS173 4.6 22.2 1.0 O A:HIS173 4.6 24.7 1.0 CA A:THR223 4.6 33.2 1.0 N A:HIS173 4.6 23.5 1.0 O A:GLN172 4.7 22.8 1.0 CA A:HIS177 4.8 24.3 1.0 CD1 A:TYR132 4.8 30.3 1.0 CE1 A:TYR132 4.9 26.0 1.0 CE1 A:HIS227 4.9 27.6 1.0 CZ3 A:TRP169 4.9 26.4 1.0

Zinc binding site 2 out of 2 in the Casimiroin Analog Inhibitor of Quinone Reductase 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Casimiroin Analog Inhibitor of Quinone Reductase 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn232 b:19.2 occ:1.00 ND1 B:HIS177 2.0 20.4 1.0 O B:CYS222 2.0 16.6 1.0 ND1 B:HIS173 2.1 17.4 1.0 SG B:CYS222 2.2 19.6 1.0 C B:CYS222 2.9 19.9 1.0 CB B:CYS222 2.9 19.4 1.0 CE1 B:HIS173 3.0 21.2 1.0 CE1 B:HIS177 3.0 17.0 1.0 CG B:HIS177 3.1 17.5 1.0 CG B:HIS173 3.1 15.8 1.0 CB B:HIS177 3.4 13.7 1.0 CA B:CYS222 3.4 20.4 1.0 CB B:HIS173 3.4 14.6 1.0 CA B:HIS173 3.6 12.6 1.0 N B:THR223 4.1 19.8 1.0 NE2 B:HIS173 4.1 19.4 1.0 NE2 B:HIS177 4.1 18.3 1.0 CD2 B:HIS177 4.2 18.4 1.0 CD2 B:HIS173 4.2 15.5 1.0 N B:HIS173 4.5 12.4 1.0 N B:CYS222 4.5 20.7 1.0 C B:HIS173 4.6 12.4 1.0 CA B:THR223 4.6 20.3 1.0 O B:HIS173 4.6 14.3 1.0 O B:GLN172 4.7 13.5 1.0 CA B:HIS177 4.9 13.3 1.0 C B:GLN172 4.9 12.4 1.0 CZ3 B:TRP169 4.9 17.8 1.0 CE1 B:HIS227 5.0 17.2 1.0

M.Sturdy, A.Maiti, K.Jermihov, M.Cushman, A.D.Mesecar. X-Ray Crystallographic Structure Activity Relationship (Sar) of Casimiroin and Its Analogs Bound to Human Quinone Reductase 2 To Be Published.