Copper in PDB 9d0z: X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E

The structure of X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E, PDB code: 9d0z was solved by W.C.Thomas, A.E.Batka, M.A.Marletta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.68 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	102.41, 122.473, 91.478, 90, 90, 90
R / Rfree (%)	21.2 / 23.6

The binding sites of Copper atom in the X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E (pdb code 9d0z). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E, PDB code: 9d0z:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu301 b:21.0 occ:1.00 ND1 A:HIS1 2.0 18.7 1.0 NE2 A:HIS83 2.0 18.1 1.0 N A:HIS1 2.2 17.3 1.0 OH A:TYR168 2.9 17.0 1.0 CG A:HIS1 3.0 22.4 1.0 CE1 A:HIS1 3.0 24.6 1.0 CD2 A:HIS83 3.0 20.0 1.0 CE1 A:HIS83 3.0 19.3 1.0 CA A:HIS1 3.2 18.4 1.0 O1 A:OXY302 3.3 47.0 1.0 CB A:HIS1 3.3 18.4 1.0 OE1 A:GLN166 3.7 22.8 1.0 O A:HOH593 3.8 31.4 1.0 CZ A:TYR168 3.9 20.5 1.0 NE2 A:HIS1 4.1 23.4 1.0 CD2 A:HIS1 4.1 21.8 1.0 O A:HOH493 4.1 18.3 1.0 ND1 A:HIS83 4.1 16.1 1.0 CG A:HIS83 4.1 18.2 1.0 O2 A:OXY302 4.2 49.8 1.0 C A:HIS1 4.5 13.6 1.0 CE1 A:TYR168 4.6 16.3 1.0 CE2 A:TYR168 4.6 14.9 1.0 CD A:GLN166 4.7 20.4 1.0 NE2 A:GLN157 4.7 21.4 1.0 NE2 A:GLN166 4.9 27.6 1.0 O A:HIS1 5.0 17.9 1.0

Copper binding site 2 out of 2 in the X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of X-Ray Crystal Structure of H157Q Variant Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu301 b:21.0 occ:1.00 ND1 B:HIS1 2.0 24.1 1.0 NE2 B:HIS83 2.1 23.6 1.0 N B:HIS1 2.3 23.2 1.0 OH B:TYR168 2.9 20.2 1.0 CG B:HIS1 3.0 19.6 1.0 CE1 B:HIS1 3.0 20.4 1.0 CD2 B:HIS83 3.0 24.2 1.0 CE1 B:HIS83 3.1 25.2 1.0 CA B:HIS1 3.3 18.4 1.0 CB B:HIS1 3.3 24.6 1.0 O B:HOH546 3.6 33.5 1.0 OE1 B:GLN166 3.6 22.9 1.0 O2 B:OXY302 3.8 40.6 1.0 CZ B:TYR168 3.9 20.0 1.0 O B:HOH509 4.0 22.8 1.0 O1 B:OXY302 4.1 38.5 1.0 NE2 B:HIS1 4.1 25.6 1.0 CD2 B:HIS1 4.1 23.8 1.0 ND1 B:HIS83 4.1 23.9 1.0 CG B:HIS83 4.2 22.4 1.0 CD B:GLN166 4.4 23.8 1.0 NE2 B:GLN166 4.5 21.9 1.0 C B:HIS1 4.6 21.5 1.0 CE2 B:TYR168 4.7 16.4 1.0 NE2 B:GLN157 4.7 22.1 1.0 CE1 B:TYR168 4.7 20.2 1.0

A.E.Batka, W.C.Thomas, D.A.Tudorica, R.I.Sayler, M.A.Marletta. Second-Sphere Histidine Catalytic Function in A Fungal Polysaccharide Monooxygenase. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 39563485
DOI: 10.1021/ACS.BIOCHEM.4C00527