Copper in PDB 4j3r: Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol

All present enzymatic activity of Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol:
1.10.3.1;

The structure of Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol, PDB code: 4j3r was solved by N.Hakulinen, C.Gasparetti, H.Kaljunen, J.Rouvinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 2.20
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	119.070, 119.070, 84.290, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.2

The binding sites of Copper atom in the Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol (pdb code 4j3r). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol, PDB code: 4j3r:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu2001 b:44.4 occ:1.00 NE2 A:HIS102 1.9 42.9 1.0 NE2 A:HIS119 2.0 42.6 1.0 O2 A:OXY2003 2.1 38.2 1.0 NE2 A:HIS110 2.2 43.1 1.0 O1 A:OXY2003 2.6 52.1 1.0 CE1 A:HIS110 2.7 43.1 1.0 CE1 A:HIS102 2.8 37.6 1.0 CE1 A:HIS119 2.9 43.0 1.0 CD2 A:HIS102 3.0 38.1 1.0 CD2 A:HIS119 3.1 41.3 1.0 CD2 A:HIS110 3.3 45.6 1.0 ND1 A:HIS110 3.9 43.4 1.0 ND1 A:HIS102 4.0 37.7 1.0 CD1 A:ILE109 4.0 40.6 1.0 CG A:HIS102 4.1 41.1 1.0 ND1 A:HIS119 4.1 44.5 1.0 CG A:HIS119 4.2 42.6 1.0 CG A:HIS110 4.2 44.1 1.0 CU A:CU2002 4.3 46.7 1.0 CZ A:PHE308 4.4 40.3 1.0 CE2 A:PHE308 4.4 45.4 1.0 CG1 A:ILE109 4.5 40.8 1.0 CZ3 A:TRP118 4.7 41.3 1.0 NE2 A:HIS312 4.7 47.2 1.0 CE1 A:HIS312 4.9 41.8 1.0

Copper binding site 2 out of 2 in the Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Crystal Structure of Catechol Oxidase From Aspergillus Oryzae, Soaked in 4-Tert-Butylcatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu2002 b:46.7 occ:1.00 NE2 A:HIS312 1.9 47.2 1.0 NE2 A:HIS288 2.0 44.9 1.0 NE2 A:HIS284 2.0 40.2 1.0 O2 A:OXY2003 2.3 38.2 1.0 O1 A:OXY2003 2.6 52.1 1.0 CE1 A:HIS312 2.9 41.8 1.0 CE1 A:HIS288 2.9 43.7 1.0 CD2 A:HIS312 3.0 44.4 1.0 CD2 A:HIS284 3.0 41.4 1.0 CE1 A:HIS284 3.0 45.3 1.0 CD2 A:HIS288 3.0 43.4 1.0 ND1 A:HIS312 4.0 40.8 1.0 CE2 A:PHE308 4.0 45.4 1.0 ND1 A:HIS288 4.0 45.9 1.0 CG A:HIS312 4.1 43.9 1.0 ND1 A:HIS284 4.1 43.3 1.0 CG A:HIS284 4.1 41.1 1.0 CG A:HIS288 4.1 43.7 1.0 CD2 A:HIS311 4.2 42.7 1.0 CU A:CU2001 4.3 44.4 1.0 NE2 A:HIS311 4.5 43.3 1.0 NE2 A:HIS119 4.5 42.6 1.0 CZ A:PHE308 4.5 40.3 1.0 CD2 A:HIS119 4.6 41.3 1.0 CD2 A:PHE308 4.7 43.4 1.0 NE2 A:HIS110 4.8 43.1 1.0 OG A:SER302 4.9 44.1 1.0

N.Hakulinen, C.Gasparetti, H.Kaljunen, K.Kruus, J.Rouvinen. The Crystal Structure of An Extracellular Catechol Oxidase From the Ascomycete Fungus Aspergillus Oryzae. J.Biol.Inorg.Chem. V. 18 917 2013.
ISSN: ISSN 0949-8257
PubMed: 24043469
DOI: 10.1007/S00775-013-1038-9