Copper in PDB 4z0z: Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %

The structure of Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %, PDB code: 4z0z was solved by C.Molitor, S.G.Mauracher, A.Rompel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.10 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.530, 183.520, 78.090, 90.00, 94.50, 90.00
R / Rfree (%)	16.5 / 20

The binding sites of Copper atom in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 % (pdb code 4z0z). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %, PDB code: 4z0z:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 % within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu700 b:17.6 occ:1.00 NE2 A:HIS93 2.0 12.7 1.0 NE2 A:HIS125 2.0 16.0 1.0 NE2 A:HIS116 2.0 14.4 1.0 CE1 A:HIS125 2.8 17.3 1.0 HE1 A:HIS125 2.9 20.7 1.0 CD2 A:HIS93 2.9 12.7 1.0 CE1 A:HIS93 3.0 14.1 1.0 O1 A:HS8252 3.0 24.9 0.9 CE1 A:HIS116 3.0 11.7 1.0 CD2 A:HIS116 3.1 13.3 1.0 HD2 A:HIS93 3.1 15.3 1.0 CD2 A:HIS125 3.1 15.8 1.0 HE1 A:HIS93 3.2 16.9 1.0 HD2 A:HIS116 3.3 16.0 1.0 HD11 A:ILE115 3.3 20.2 1.0 HD2 A:HIS125 3.4 18.9 1.0 SG A:CYS97 3.5 13.2 1.0 HE2 A:HIS286 3.7 28.9 1.0 O2 A:HS8252 3.8 29.4 0.9 S A:HS8252 3.9 22.8 0.9 ND1 A:HIS125 4.0 15.1 1.0 ND1 A:HIS93 4.0 12.7 1.0 CG A:HIS93 4.0 11.3 1.0 CD1 A:ILE115 4.1 16.8 1.0 HZ A:PHE282 4.1 20.5 1.0 ND1 A:HIS116 4.1 14.2 1.0 CG A:HIS116 4.2 14.2 1.0 HD12 A:ILE115 4.2 20.2 1.0 CG A:HIS125 4.2 15.6 1.0 HE1 A:PHE282 4.3 13.2 1.0 HD13 A:ILE115 4.3 20.2 1.0 NE2 A:HIS286 4.3 24.1 1.0 HE1 A:PHE121 4.4 19.7 1.0 HE2 A:PHE124 4.4 14.8 1.0 HD1 A:PHE273 4.6 22.6 1.0 HD2 A:PHE124 4.7 12.8 1.0 HD1 A:HIS125 4.7 18.1 1.0 HD1 A:HIS93 4.8 15.2 1.0 O3 A:HS8252 4.8 23.6 0.9 CZ A:PHE282 4.8 17.1 1.0 CD1 A:PHE273 4.8 18.8 1.0 HD1 A:HIS116 4.9 17.0 1.0 HD1 A:PHE121 4.9 19.6 1.0 CE1 A:PHE282 4.9 11.0 1.0 CD2 A:HIS286 5.0 17.9 1.0

Copper binding site 2 out of 4 in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 % within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu700 b:15.8 occ:1.00 NE2 B:HIS125 1.9 11.8 1.0 NE2 B:HIS93 2.0 10.8 1.0 NE2 B:HIS116 2.1 12.5 1.0 CE1 B:HIS125 2.8 13.7 1.0 CD2 B:HIS93 2.8 12.7 1.0 HE1 B:HIS125 3.0 16.4 1.0 CE1 B:HIS93 3.0 12.5 1.0 HD2 B:HIS93 3.0 15.3 1.0 CD2 B:HIS116 3.0 12.6 1.0 O2 B:HS8252 3.0 24.0 0.9 CD2 B:HIS125 3.0 12.4 1.0 CE1 B:HIS116 3.1 11.3 1.0 HD2 B:HIS116 3.2 15.1 1.0 HE1 B:HIS93 3.2 15.0 1.0 HD2 B:HIS125 3.3 14.8 1.0 HD11 B:ILE115 3.4 16.4 1.0 O3 B:HS8252 3.4 25.6 0.9 SG B:CYS97 3.5 10.8 1.0 HE2 B:HIS286 3.7 23.7 1.0 S B:HS8252 3.8 21.1 0.9 HZ B:PHE282 3.9 20.2 1.0 ND1 B:HIS125 4.0 13.7 1.0 CG B:HIS93 4.0 9.8 1.0 ND1 B:HIS93 4.0 13.5 1.0 CG B:HIS125 4.1 12.4 1.0 CD1 B:ILE115 4.2 13.7 1.0 CG B:HIS116 4.2 13.6 1.0 ND1 B:HIS116 4.2 11.9 1.0 HE1 B:PHE282 4.3 22.3 1.0 HD12 B:ILE115 4.3 16.4 1.0 NE2 B:HIS286 4.3 19.8 1.0 HD13 B:ILE115 4.3 16.4 1.0 HE1 B:PHE121 4.4 16.5 1.0 HE2 B:PHE124 4.4 14.8 1.0 HD1 B:PHE273 4.6 19.1 1.0 HD2 B:PHE124 4.6 13.9 1.0 O1 B:HS8252 4.7 19.6 0.9 CZ B:PHE282 4.7 16.8 1.0 HD1 B:HIS125 4.8 16.4 1.0 HD1 B:HIS93 4.8 16.2 1.0 CD1 B:PHE273 4.8 15.9 1.0 CE1 B:PHE282 4.9 18.6 1.0 HD1 B:PHE121 4.9 13.9 1.0 HD2 B:HIS286 4.9 19.8 1.0 HB3 B:PHE273 4.9 14.2 1.0 CD2 B:HIS286 5.0 16.5 1.0 HD1 B:HIS116 5.0 14.3 1.0

Copper binding site 3 out of 4 in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 % within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu700 b:17.3 occ:1.00 NE2 C:HIS93 1.9 14.0 1.0 NE2 C:HIS125 2.0 12.4 1.0 NE2 C:HIS116 2.1 13.8 1.0 CE1 C:HIS125 2.8 16.9 1.0 HE1 C:HIS125 2.8 20.3 1.0 CD2 C:HIS93 2.8 16.2 1.0 CE1 C:HIS93 2.9 16.7 1.0 HD2 C:HIS93 3.0 19.5 1.0 CE1 C:HIS116 3.0 14.1 1.0 CD2 C:HIS116 3.0 14.8 1.0 O1 C:HS8252 3.2 24.4 0.9 CD2 C:HIS125 3.2 14.9 1.0 HE1 C:HIS93 3.2 20.1 1.0 HD2 C:HIS116 3.2 17.8 1.0 HD11 C:ILE115 3.3 17.1 1.0 HD2 C:HIS125 3.5 17.8 1.0 SG C:CYS97 3.5 13.7 1.0 HE2 C:HIS286 3.6 27.3 1.0 HZ C:PHE282 3.8 20.4 1.0 S C:HS8252 4.0 21.5 0.9 ND1 C:HIS125 4.0 14.7 1.0 CG C:HIS93 4.0 11.9 1.0 ND1 C:HIS93 4.0 15.1 1.0 O3 C:HS8252 4.1 27.0 0.9 CD1 C:ILE115 4.1 14.3 1.0 ND1 C:HIS116 4.1 14.7 1.0 CG C:HIS116 4.1 15.4 1.0 HE1 C:PHE282 4.2 15.9 1.0 CG C:HIS125 4.2 12.7 1.0 HD12 C:ILE115 4.2 17.1 1.0 NE2 C:HIS286 4.3 22.8 1.0 HD13 C:ILE115 4.3 17.1 1.0 HE2 C:PHE124 4.4 14.9 1.0 HD1 C:PHE273 4.5 25.3 1.0 CZ C:PHE282 4.6 17.0 1.0 HD2 C:PHE124 4.6 13.7 1.0 HE1 C:PHE121 4.7 21.5 1.0 HD1 C:HIS125 4.7 17.7 1.0 HD1 C:HIS93 4.8 18.1 1.0 CE1 C:PHE282 4.8 13.2 1.0 HD1 C:HIS116 4.9 17.6 1.0 CD1 C:PHE273 4.9 21.1 1.0 HB3 C:PHE273 4.9 15.2 1.0 HE1 C:HIS286 4.9 24.5 1.0 CE1 C:HIS286 4.9 20.4 1.0 O2 C:HS8252 5.0 25.2 0.9 HD1 C:PHE121 5.0 17.4 1.0

Copper binding site 4 out of 4 in the Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 %


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Inactive Aurone Synthase (Polyphenol Oxidase) From Natural Source, Sulfohistidine ~ 90 % within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu700 b:15.4 occ:1.00 NE2 D:HIS93 1.9 7.9 1.0 NE2 D:HIS125 2.0 11.8 1.0 NE2 D:HIS116 2.0 9.2 1.0 CE1 D:HIS125 2.8 13.2 1.0 CD2 D:HIS93 2.9 8.9 1.0 HE1 D:HIS125 2.9 15.9 1.0 CE1 D:HIS93 2.9 12.5 1.0 CE1 D:HIS116 3.0 10.4 1.0 CD2 D:HIS116 3.0 9.3 1.0 O1 D:HS8252 3.0 18.6 0.9 HD2 D:HIS93 3.1 10.7 1.0 HE1 D:HIS93 3.1 15.0 1.0 CD2 D:HIS125 3.2 10.4 1.0 HD2 D:HIS116 3.2 11.2 1.0 HD11 D:ILE115 3.4 12.9 1.0 HD2 D:HIS125 3.5 12.4 1.0 O3 D:HS8252 3.5 24.8 0.9 SG D:CYS97 3.5 11.5 1.0 HE1 D:HIS286 3.8 27.3 1.0 S D:HS8252 3.9 20.0 0.9 HZ D:PHE282 3.9 18.1 1.0 ND1 D:HIS93 4.0 13.0 1.0 CG D:HIS93 4.0 10.8 1.0 ND1 D:HIS125 4.0 11.4 1.0 ND1 D:HIS116 4.1 11.3 1.0 CG D:HIS116 4.1 8.3 1.0 CG D:HIS125 4.2 11.3 1.0 CD1 D:ILE115 4.2 10.7 1.0 HE1 D:PHE282 4.3 16.0 1.0 HD12 D:ILE115 4.3 12.9 1.0 HD13 D:ILE115 4.4 12.9 1.0 CE1 D:HIS286 4.4 22.7 1.0 HE2 D:PHE124 4.5 13.2 1.0 HD1 D:PHE273 4.5 16.6 1.0 HE1 D:PHE121 4.5 13.1 1.0 O2 D:HS8252 4.7 19.3 0.9 HD2 D:PHE124 4.7 11.7 1.0 CZ D:PHE282 4.7 15.1 1.0 HD1 D:HIS125 4.7 13.7 1.0 CD1 D:PHE273 4.8 13.8 1.0 HD1 D:HIS93 4.8 15.6 1.0 CE1 D:PHE282 4.9 13.3 1.0 HD1 D:HIS116 4.9 13.5 1.0 HB3 D:PHE273 4.9 12.9 1.0 HD1 D:PHE121 5.0 12.3 1.0

C.Molitor, S.G.Mauracher, A.Rompel. Aurone Synthase Is A Catechol Oxidase with Hydroxylase Activity and Provides Insights Into the Mechanism of Plant Polyphenol Oxidases. Proc.Natl.Acad.Sci.Usa V. 113 E1806 2016.
ISSN: ESSN 1091-6490
PubMed: 26976571
DOI: 10.1073/PNAS.1523575113