Copper in PDB 5hr0: Crystal Structure of Thioredoxin E101G Mutant

The structure of Crystal Structure of Thioredoxin E101G Mutant, PDB code: 5hr0 was solved by M.E.Noguera, D.S.Vazquez, E.I.Howard, A.Cousido-Siah, A.Mitschler, A.Podjarny, J.Santos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 1.31
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.043, 50.043, 163.291, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 20.9

The binding sites of Copper atom in the Crystal Structure of Thioredoxin E101G Mutant (pdb code 5hr0). 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 Thioredoxin E101G Mutant, PDB code: 5hr0:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Crystal Structure of Thioredoxin E101G Mutant


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 Thioredoxin E101G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu201 b:36.9 occ:1.00 OD1 A:ASP2 1.9 31.8 1.0 N A:ASP2 1.9 27.3 1.0 N A:SER1 2.1 34.0 1.0 O A:HOH361 2.7 23.4 1.0 C A:SER1 2.8 31.6 1.0 CG A:ASP2 2.8 30.2 1.0 H A:SER1 2.9 34.0 1.0 CA A:ASP2 2.9 27.5 1.0 CA A:SER1 3.0 33.4 1.0 HB3 A:ASP2 3.0 29.6 1.0 CB A:ASP2 3.1 29.6 1.0 H A:LYS3 3.1 22.6 1.0 HA A:SER1 3.5 33.4 1.0 HA A:ASP2 3.7 27.5 1.0 N A:LYS3 3.7 22.6 1.0 C A:ASP2 3.8 26.3 1.0 O A:SER1 4.0 34.6 1.0 OD2 A:ASP2 4.0 31.5 1.0 HB2 A:ASP2 4.0 29.6 1.0 O A:HOH364 4.2 20.4 1.0 O A:HOH318 4.2 28.2 1.0 CB A:SER1 4.2 42.1 1.0 HB2 A:SER1 4.2 42.1 1.0 OD1 A:ASP43 4.3 25.7 1.0 HG3 A:LYS3 4.4 23.5 1.0 HB3 A:ASP43 4.5 22.2 1.0 CG A:ASP43 4.5 23.8 1.0 HG12 A:ILE4 4.6 20.9 1.0 OD2 A:ASP43 4.7 27.6 1.0 OG A:SER1 4.7 47.7 1.0 HB2 A:LYS3 4.9 21.1 1.0 HB3 A:SER1 5.0 42.1 1.0 O A:ASP2 5.0 28.4 1.0 H A:ILE4 5.0 17.8 1.0 CA A:LYS3 5.0 21.6 1.0

Copper binding site 2 out of 4 in the Crystal Structure of Thioredoxin E101G Mutant


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 Thioredoxin E101G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu202 b:23.9 occ:0.21 HE2 A:HIS6 1.8 22.3 1.0 HE1 A:HIS6 1.9 22.6 1.0 NE2 A:HIS6 2.1 22.3 1.0 CE1 A:HIS6 2.1 22.6 1.0 O A:HOH337 2.6 20.1 1.0 CD2 A:HIS6 3.4 21.7 1.0 ND1 A:HIS6 3.4 23.0 1.0 HD2 A:HIS6 4.0 21.7 1.0 CG A:HIS6 4.0 18.9 1.0 OE1 A:GLN62 4.1 26.7 1.0 O A:HOH320 4.3 15.3 1.0 HG22 A:THR8 4.4 17.6 1.0 HD21 A:ASN63 4.6 16.8 1.0 HE22 A:GLN62 4.7 31.7 1.0 CD A:GLN62 4.8 27.5 1.0

Copper binding site 3 out of 4 in the Crystal Structure of Thioredoxin E101G Mutant


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 Thioredoxin E101G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:35.4 occ:1.00 N B:ASP2 1.9 30.1 1.0 N B:SER1 2.1 35.9 1.0 OD1 B:ASP2 2.3 42.3 1.0 C B:SER1 2.7 31.6 1.0 H B:SER1 2.8 35.9 1.0 CA B:SER1 2.8 34.6 1.0 HB3 B:ASP2 3.0 31.8 1.0 CA B:ASP2 3.0 29.1 1.0 CG B:ASP2 3.1 39.3 1.0 CB B:ASP2 3.2 31.8 1.0 H B:LYS3 3.3 25.6 1.0 HA B:SER1 3.4 34.6 1.0 HA B:ASP2 3.7 29.1 1.0 N B:LYS3 3.9 25.6 1.0 HB2 B:SER1 3.9 38.0 1.0 O B:SER1 3.9 33.6 1.0 C B:ASP2 4.0 29.6 1.0 CB B:SER1 4.0 38.0 1.0 HB2 B:ASP2 4.2 31.8 1.0 O B:HOH332 4.2 30.0 1.0 OD1 B:ASP43 4.3 23.1 1.0 OD2 B:ASP2 4.3 42.2 1.0 O B:HOH338 4.3 29.8 1.0 CG B:ASP43 4.5 22.5 1.0 HG3 B:LYS3 4.5 26.6 1.0 HB3 B:ASP43 4.5 21.2 1.0 HB3 B:SER1 4.6 38.0 1.0 HG12 B:ILE4 4.6 26.0 1.0 OD2 B:ASP43 4.7 23.1 1.0 OG B:SER1 4.9 43.2 1.0

Copper binding site 4 out of 4 in the Crystal Structure of Thioredoxin E101G Mutant


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 Thioredoxin E101G Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:24.2 occ:0.65 NE2 B:HIS6 1.9 24.1 1.0 O B:HOH345 2.1 35.0 1.0 O B:HOH357 2.4 40.9 1.0 O B:HOH314 2.5 23.3 1.0 CE1 B:HIS6 2.8 25.5 1.0 HE1 B:HIS6 2.9 25.5 1.0 CD2 B:HIS6 3.0 24.7 1.0 HD2 B:HIS6 3.3 24.7 1.0 OE1 B:GLN62 3.9 30.8 1.0 O B:HOH329 3.9 15.9 1.0 ND1 B:HIS6 3.9 22.4 1.0 CG B:HIS6 4.1 20.4 1.0 HG22 B:THR8 4.4 22.1 1.0 HD21 B:ASN63 4.5 25.0 1.0 HD1 B:HIS6 4.7 22.4 1.0 CD B:GLN62 4.8 33.3 1.0 HB3 B:ASN59 4.8 15.1 1.0 O B:LEU7 4.9 19.5 1.0 HE22 B:GLN62 5.0 37.5 1.0 O B:HOH346 5.0 18.0 1.0

M.E.Noguera, D.S.Vazquez, G.Ferrer-Sueta, W.A.Agudelo, E.Howard, R.M.Rasia, B.Manta, A.Cousido-Siah, A.Mitschler, A.Podjarny, J.Santos. Structural Variability of E. Coli Thioredoxin Captured in the Crystal Structures of Single-Point Mutants. Sci Rep V. 7 42343 2017.
ISSN: ESSN 2045-2322
PubMed: 28181556
DOI: 10.1038/SREP42343