Copper in PDB 9bjq: X-Ray Crystal Structure of Wild-Type Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E

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

Resolution Low / High (Å)	43.77 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	99.449, 121.41, 91.909, 90, 90, 90
R / Rfree (%)	15.5 / 18.6

The binding sites of Copper atom in the X-Ray Crystal Structure of Wild-Type Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E (pdb code 9bjq). 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 Wild-Type Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E, PDB code: 9bjq:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the X-Ray Crystal Structure of Wild-Type 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 Wild-Type Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu301 b:17.9 occ:0.80 ND1 A:HIS1 2.0 18.3 1.0 NE2 A:HIS83 2.2 17.0 1.0 N A:HIS1 2.4 17.8 1.0 CG A:HIS1 2.9 16.4 1.0 CE1 A:HIS1 3.0 23.2 1.0 OH A:TYR168 3.0 16.1 1.0 CD2 A:HIS83 3.0 17.9 1.0 O A:HOH650 3.1 29.4 0.8 CE1 A:HIS83 3.2 19.5 1.0 CB A:HIS1 3.2 21.1 1.0 CA A:HIS1 3.3 18.2 1.0 O2 A:OXY303 3.6 42.5 1.0 OE1 A:GLN166 3.7 20.6 1.0 CZ A:TYR168 4.0 17.7 1.0 O1 A:OXY303 4.0 24.2 1.0 CD2 A:HIS1 4.0 21.1 1.0 NE2 A:HIS1 4.0 20.6 1.0 O A:HOH531 4.1 20.0 1.0 CG A:HIS83 4.2 14.4 1.0 ND1 A:HIS83 4.3 15.4 1.0 C A:HIS1 4.6 15.1 1.0 NE2 A:HIS157 4.6 20.1 1.0 CE2 A:TYR168 4.6 15.9 1.0 CE1 A:HIS157 4.7 21.0 1.0 CD A:GLN166 4.7 18.4 1.0 CE1 A:TYR168 4.8 14.1 1.0 O A:HOH654 4.9 38.6 1.0 O A:HIS1 5.0 17.8 1.0 O A:HOH614 5.0 28.6 0.7

Copper binding site 2 out of 2 in the X-Ray Crystal Structure of Wild-Type 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 Wild-Type Thermothelomyces Thermophilus Polysaccharide Monooxygenase 9E within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu301 b:19.9 occ:0.84 ND1 B:HIS1 2.0 20.3 0.9 NE2 B:HIS83 2.0 19.4 1.0 N B:HIS1 2.3 16.2 0.9 CG B:HIS1 2.9 20.6 0.9 OH B:TYR168 3.0 18.0 1.0 CD2 B:HIS83 3.0 22.3 1.0 CE1 B:HIS83 3.0 20.7 1.0 CE1 B:HIS1 3.1 23.6 0.9 CB B:HIS1 3.2 25.0 0.9 O B:HOH626 3.2 26.1 0.9 CA B:HIS1 3.2 17.7 0.9 OE1 B:GLN166 3.6 19.0 1.0 CZ B:TYR168 4.0 17.6 1.0 O2 B:OXY302 4.0 45.5 1.0 O1 B:OXY302 4.0 30.6 1.0 O B:HOH474 4.0 20.4 0.9 CD2 B:HIS1 4.1 23.5 0.9 NE2 B:HIS1 4.1 23.4 0.9 ND1 B:HIS83 4.1 18.2 1.0 CG B:HIS83 4.1 16.7 1.0 C B:HIS1 4.6 16.0 0.9 CE2 B:TYR168 4.6 16.5 1.0 CD B:GLN166 4.7 24.3 1.0 O B:HOH639 4.7 35.5 1.0 CE1 B:TYR168 4.8 15.0 1.0 NE2 B:HIS157 4.8 22.3 1.0 CE1 B:HIS157 4.8 21.7 1.0 O B:HIS1 4.9 17.1 0.9 NE2 B:GLN166 5.0 22.2 1.0

R.I.Sayler, W.C.Thomas, A.J.Rose, M.A.Marletta. Electron Transfer in Polysaccharide Monooxygenase Catalysis Proc.Natl.Acad.Sci.Usa 2024.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.2411229121