Copper in PDB 8tx5: Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum

The structure of Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum, PDB code: 8tx5 was solved by B.Selvaraj, P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.02 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.01, 205.753, 89.291, 90, 92.93, 90
R / Rfree (%)	16.3 / 19.8

The binding sites of Copper atom in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum (pdb code 8tx5). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum, PDB code: 8tx5:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum


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 An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu1001 b:37.6 occ:1.00 NE2 A:HIS496 2.0 23.9 1.0 OH A:TYR272 2.1 22.3 1.0 NE2 A:HIS581 2.2 22.3 1.0 OH A:TYR495 2.9 32.4 1.0 CD2 A:HIS496 2.9 21.2 1.0 CD2 A:HIS581 3.0 20.2 1.0 CE1 A:HIS496 3.0 22.6 1.0 CZ A:TYR272 3.1 24.8 1.0 SG A:CYS228 3.2 21.9 1.0 CE1 A:HIS581 3.3 22.8 1.0 CZ A:PHE227 3.3 21.9 1.0 CZ A:TYR495 3.4 25.9 1.0 CE2 A:TYR495 3.5 27.3 1.0 CE1 A:TYR272 3.6 19.3 1.0 CE1 A:PHE227 3.9 21.4 1.0 CE2 A:TYR272 4.0 17.8 1.0 CG A:HIS496 4.1 21.3 1.0 ND1 A:HIS496 4.1 21.6 1.0 CE2 A:PHE227 4.1 23.1 1.0 CG A:HIS581 4.2 20.3 1.0 ND1 A:HIS581 4.3 20.3 1.0 CE1 A:TYR495 4.4 25.5 1.0 CD2 A:TYR495 4.6 27.5 1.0 CD1 A:TYR272 4.9 19.9 1.0

Copper binding site 2 out of 4 in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum


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 An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu1001 b:39.9 occ:1.00 OH B:TYR272 2.0 20.5 1.0 NE2 B:HIS496 2.0 25.7 1.0 NE2 B:HIS581 2.2 21.8 1.0 OH B:TYR495 2.8 44.1 1.0 CD2 B:HIS581 3.0 18.9 1.0 CD2 B:HIS496 3.0 24.2 1.0 CZ B:TYR272 3.0 27.5 1.0 CE1 B:HIS496 3.0 24.9 1.0 CE1 B:HIS581 3.2 20.6 1.0 CZ B:TYR495 3.3 32.7 1.0 SG B:CYS228 3.4 22.8 1.0 CE2 B:TYR495 3.5 31.0 1.0 CZ B:PHE227 3.5 22.5 1.0 CE1 B:TYR272 3.6 22.2 1.0 CE2 B:TYR272 4.0 20.0 1.0 CE1 B:PHE227 4.1 23.1 1.0 CG B:HIS496 4.1 25.0 1.0 ND1 B:HIS496 4.1 26.6 1.0 CG B:HIS581 4.2 18.6 1.0 CE1 B:TYR495 4.2 32.7 1.0 ND1 B:HIS581 4.3 21.8 1.0 CE2 B:PHE227 4.3 22.1 1.0 CD2 B:TYR495 4.6 31.5 1.0 CD1 B:TYR272 4.8 20.6 1.0

Copper binding site 3 out of 4 in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu1001 b:38.6 occ:1.00 OH C:TYR272 2.0 21.9 1.0 NE2 C:HIS496 2.0 21.5 1.0 NE2 C:HIS581 2.1 21.0 1.0 CD2 C:HIS581 3.0 20.8 1.0 CD2 C:HIS496 3.0 19.1 1.0 CZ C:TYR272 3.0 27.2 1.0 CE1 C:HIS496 3.0 20.8 1.0 OH C:TYR495 3.0 36.1 1.0 CE1 C:HIS581 3.2 22.6 1.0 SG C:CYS228 3.3 21.1 1.0 CZ C:TYR495 3.4 30.2 1.0 CZ C:PHE227 3.5 22.4 1.0 CE2 C:TYR495 3.5 30.1 1.0 CE1 C:TYR272 3.6 23.1 1.0 CE2 C:TYR272 3.9 21.0 1.0 ND1 C:HIS496 4.1 23.5 1.0 CG C:HIS496 4.1 21.7 1.0 CE1 C:PHE227 4.1 21.2 1.0 CG C:HIS581 4.2 21.0 1.0 CE2 C:PHE227 4.2 22.8 1.0 ND1 C:HIS581 4.2 21.5 1.0 CE1 C:TYR495 4.5 32.1 1.0 CD2 C:TYR495 4.7 22.6 1.0 CD1 C:TYR272 4.8 21.1 1.0 OH C:TYR405 5.0 18.1 1.0

Copper binding site 4 out of 4 in the Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Crystal Structure of An Engineered Variant of Galactose Oxidase, GOASERD4BB, From Fusarium Graminearum within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu1001 b:43.1 occ:1.00 OH D:TYR272 2.0 27.3 1.0 NE2 D:HIS496 2.2 28.0 1.0 NE2 D:HIS581 2.2 24.5 1.0 OH D:TYR495 2.9 41.2 1.0 CD2 D:HIS581 3.0 23.0 1.0 CZ D:TYR272 3.0 27.5 1.0 CD2 D:HIS496 3.1 23.8 1.0 CE1 D:HIS496 3.2 25.8 1.0 SG D:CYS228 3.2 27.6 1.0 CE1 D:HIS581 3.3 23.8 1.0 CZ D:PHE227 3.4 26.0 1.0 CZ D:TYR495 3.4 34.0 1.0 CE1 D:TYR272 3.6 27.5 1.0 CE2 D:TYR495 3.6 30.2 1.0 CE2 D:TYR272 3.9 21.9 1.0 CE1 D:PHE227 4.0 27.3 1.0 CE2 D:PHE227 4.1 33.2 1.0 CG D:HIS581 4.2 22.8 1.0 CG D:HIS496 4.2 23.5 1.0 ND1 D:HIS496 4.3 25.7 1.0 ND1 D:HIS581 4.3 22.7 1.0 CE1 D:TYR495 4.4 35.5 1.0 CD2 D:TYR495 4.7 27.9 1.0 CD1 D:TYR272 4.8 22.6 1.0 OH D:TYR405 4.9 21.3 1.0

M.H.Shaw, A.Fryszkowska, O.Alvizo, I.Attadgie, M.Borra-Garske, P.N.Devine, D.Duan, S.T.Grosser, J.H.Forstater, G.J.Hughes, K.M.Maloney, E.Margelefsky, K.A.Mattern, M.T.Miller, C.C.Nawrat, J.Nazor, P.Orth, C.M.Ouimet, S.A.Robaire, S.Ruccolo, E.L.Schwalm, D.Verma, L.Xiao, B.Selvaraj, V.Zhang. Development of A Biocatalytic Aerobic Oxidation For the Manufacturing Route to Islatravir Chemrxiv 2023.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2023-FG10L