Copper in PDB 9oh6: H117A/M121H Azurin with Cu(II), pH 7.7

The structure of H117A/M121H Azurin with Cu(II), pH 7.7, PDB code: 9oh6 was solved by C.Van Stappen, Y.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.31 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.905, 48.836, 81.31, 90, 90, 90
R / Rfree (%)	17.6 / 23.3

The binding sites of Copper atom in the H117A/M121H Azurin with Cu(II), pH 7.7 (pdb code 9oh6). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 8 binding sites of Copper where determined in the H117A/M121H Azurin with Cu(II), pH 7.7, PDB code: 9oh6:
Jump to Copper binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Copper binding site 1 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:24.5 occ:0.74 O3 B:TRS201 1.7 24.6 1.0 N B:ALA1 2.0 24.8 1.0 C3 B:TRS201 2.1 20.9 1.0 O B:ALA1 2.3 22.9 1.0 O B:HOH364 2.6 22.6 1.0 C B:TRS201 2.9 27.1 1.0 N B:TRS201 2.9 22.4 1.0 CA B:ALA1 2.9 23.7 1.0 C B:ALA1 2.9 20.6 1.0 C2 B:TRS201 3.6 22.6 1.0 CB B:ALA1 3.8 18.0 1.0 C1 B:TRS201 4.2 22.5 1.0 N B:GLU2 4.2 20.1 1.0 O2 B:TRS201 4.3 28.3 1.0 O B:HOH343 4.4 28.7 1.0 SG B:CYS3 4.5 19.4 1.0 OG B:SER25 4.6 20.7 1.0 O B:HOH420 4.8 35.1 1.0

Copper binding site 2 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu203 b:22.8 occ:0.81 ND1 B:HIS46 2.1 25.1 1.0 SG B:CYS112 2.1 17.3 1.0 NE2 B:HIS121 2.3 32.7 1.0 CB B:CYS112 2.9 18.4 1.0 O B:HOH419 2.9 35.6 1.0 CE1 B:HIS46 3.0 22.1 1.0 CD2 B:HIS121 3.0 29.7 1.0 CG B:HIS46 3.2 18.6 1.0 O B:HOH391 3.3 28.9 1.0 CE1 B:HIS121 3.4 29.3 1.0 CA B:HIS46 3.6 15.3 1.0 CB B:HIS46 3.6 16.5 1.0 O B:GLY45 3.7 19.2 1.0 NE2 B:HIS46 4.2 19.9 1.0 CG B:HIS121 4.3 31.6 1.0 CD2 B:HIS46 4.3 16.6 1.0 N B:ASN47 4.4 14.4 1.0 CA B:CYS112 4.4 16.0 1.0 ND1 B:HIS121 4.4 31.1 1.0 C B:GLY45 4.5 15.6 1.0 N B:HIS46 4.5 14.4 1.0 C B:HIS46 4.5 12.9 1.0 O B:ASN47 4.7 13.7 1.0 CZ B:PHE15 4.7 22.3 1.0 CE1 B:PHE15 4.7 22.7 1.0 CB B:PHE114 4.8 18.7 1.0 C B:CYS112 5.0 14.4 1.0

Copper binding site 3 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cu202 b:24.3 occ:0.75 O3 E:TRS201 1.8 19.2 1.0 C3 E:TRS201 2.1 19.2 1.0 N E:ALA1 2.2 19.9 1.0 O E:ALA1 2.4 23.5 1.0 O E:HOH348 2.7 21.4 1.0 N E:TRS201 2.8 23.9 1.0 C E:TRS201 2.9 27.8 1.0 CA E:ALA1 3.0 26.5 1.0 C E:ALA1 3.1 21.6 1.0 CB E:ALA1 3.6 19.6 1.0 C2 E:TRS201 3.6 22.3 1.0 O E:HOH324 3.8 25.5 1.0 O2 E:TRS201 4.0 26.2 1.0 C1 E:TRS201 4.2 22.0 1.0 N E:GLU2 4.3 22.0 1.0 SG E:CYS3 4.4 18.9 1.0 O E:HOH408 4.6 29.3 1.0 OG E:SER25 4.6 21.5 1.0

Copper binding site 4 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cu203 b:19.8 occ:0.72 ND1 E:HIS46 2.0 24.9 1.0 SG E:CYS112 2.2 15.8 1.0 NE2 E:HIS121 2.4 28.9 1.0 CB E:CYS112 2.9 14.2 1.0 CE1 E:HIS46 2.9 26.6 1.0 CD2 E:HIS121 3.1 30.7 1.0 CG E:HIS46 3.1 20.1 1.0 O E:HOH397 3.3 42.2 1.0 CA E:HIS46 3.5 14.8 1.0 CE1 E:HIS121 3.5 27.0 1.0 O E:GLY45 3.6 18.2 1.0 CB E:HIS46 3.6 17.5 1.0 NE2 E:HIS46 4.1 21.7 1.0 CD2 E:HIS46 4.2 20.2 1.0 N E:ASN47 4.3 13.0 1.0 CG E:HIS121 4.4 32.7 1.0 CA E:CYS112 4.4 15.3 1.0 C E:GLY45 4.4 15.3 1.0 N E:HIS46 4.4 16.3 1.0 C E:HIS46 4.5 13.8 1.0 ND1 E:HIS121 4.5 31.2 1.0 CZ E:PHE15 4.6 21.5 1.0 O E:ASN47 4.6 13.4 1.0 CE1 E:PHE15 4.7 24.5 1.0 CB E:PHE114 4.8 16.0 1.0 C E:CYS112 5.0 14.9 1.0

Copper binding site 5 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 5 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cu202 b:24.7 occ:0.65 O3 H:TRS201 1.8 26.6 1.0 C3 H:TRS201 2.1 17.9 1.0 O H:ALA1 2.2 26.7 1.0 N H:ALA1 2.3 20.0 1.0 N H:TRS201 2.7 30.6 1.0 O H:HOH357 2.8 27.5 1.0 C H:TRS201 2.8 28.4 1.0 C H:ALA1 3.0 23.9 1.0 CA H:ALA1 3.1 28.0 1.0 C2 H:TRS201 3.4 23.6 1.0 CB H:ALA1 3.9 22.3 1.0 C1 H:TRS201 4.2 21.0 1.0 N H:GLU2 4.3 24.0 1.0 O H:HOH350 4.4 27.4 1.0 O2 H:TRS201 4.4 23.6 1.0 SG H:CYS3 4.4 22.0 1.0 OG H:SER25 4.5 23.1 1.0 O H:HOH307 4.6 25.2 1.0 CA H:GLU2 4.9 29.0 1.0

Copper binding site 6 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 6 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cu203 b:15.6 occ:0.90 ND1 H:HIS46 2.0 15.1 1.0 NE2 H:HIS121 2.1 16.7 1.0 SG H:CYS112 2.2 15.9 1.0 O H:HOH354 2.8 16.5 1.0 CE1 H:HIS46 2.9 16.4 1.0 CB H:CYS112 3.0 15.7 1.0 CD2 H:HIS121 3.0 17.3 1.0 CG H:HIS46 3.1 14.3 1.0 CE1 H:HIS121 3.1 16.0 1.0 CA H:HIS46 3.5 14.3 1.0 O H:HOH360 3.5 17.8 1.0 CB H:HIS46 3.5 14.3 1.0 O H:GLY45 3.7 15.0 1.0 NE2 H:HIS46 4.1 18.2 1.0 CD2 H:HIS46 4.2 14.7 1.0 CG H:HIS121 4.2 20.4 1.0 ND1 H:HIS121 4.2 16.0 1.0 N H:ASN47 4.3 15.1 1.0 N H:HIS46 4.4 15.8 1.0 C H:HIS46 4.5 16.8 1.0 CA H:CYS112 4.5 15.0 1.0 C H:GLY45 4.5 18.1 1.0 CZ H:PHE15 4.6 16.0 1.0 O H:ASN47 4.6 14.5 1.0 CE1 H:PHE15 4.7 17.9 1.0 CB H:PHE114 4.9 18.4 1.0 CG H:MET13 5.0 25.2 1.0

Copper binding site 7 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 7 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ K:Cu202 b:25.6 occ:0.72 O3 K:TRS201 1.8 22.9 1.0 C3 K:TRS201 2.1 16.1 1.0 O K:ALA1 2.2 25.6 1.0 N K:ALA1 2.3 25.0 1.0 O K:HOH341 2.8 22.2 1.0 N K:TRS201 2.8 25.9 1.0 C K:TRS201 2.9 26.4 1.0 C K:ALA1 2.9 27.7 1.0 CA K:ALA1 3.0 30.1 1.0 C2 K:TRS201 3.4 23.4 1.0 CB K:ALA1 3.7 20.5 1.0 N K:GLU2 4.2 25.5 1.0 C1 K:TRS201 4.3 22.9 1.0 SG K:CYS3 4.4 21.5 1.0 OG K:SER25 4.5 26.6 1.0 O K:HOH365 4.5 18.9 1.0 O K:HOH316 4.5 29.4 1.0 O2 K:TRS201 4.5 25.0 1.0 CA K:GLU2 4.9 28.6 1.0 O K:HOH408 4.9 32.5 1.0

Copper binding site 8 out of 8 in the H117A/M121H Azurin with Cu(II), pH 7.7


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 8 of H117A/M121H Azurin with Cu(II), pH 7.7 within 5.0Å range: probe atom residue distance (Å) B Occ K:Cu203 b:17.4 occ:0.91 NE2 K:HIS121 2.1 16.8 1.0 ND1 K:HIS46 2.1 14.7 1.0 SG K:CYS112 2.2 16.0 1.0 O K:HOH352 2.9 22.1 1.0 CE1 K:HIS46 2.9 16.2 1.0 CB K:CYS112 3.0 14.9 1.0 CD2 K:HIS121 3.0 16.8 1.0 CE1 K:HIS121 3.1 16.2 1.0 CG K:HIS46 3.2 15.0 1.0 O K:HOH358 3.4 16.7 1.0 CA K:HIS46 3.6 17.4 1.0 CB K:HIS46 3.6 16.1 1.0 O K:GLY45 3.6 16.1 1.0 NE2 K:HIS46 4.1 15.9 1.0 CG K:HIS121 4.2 20.5 1.0 ND1 K:HIS121 4.2 15.6 1.0 CD2 K:HIS46 4.2 16.0 1.0 N K:ASN47 4.4 18.8 1.0 C K:GLY45 4.5 17.4 1.0 N K:HIS46 4.5 16.8 1.0 CA K:CYS112 4.5 15.6 1.0 C K:HIS46 4.6 16.0 1.0 CZ K:PHE15 4.6 16.3 1.0 O K:ASN47 4.6 16.8 1.0 CE1 K:PHE15 4.8 15.4 1.0 CB K:PHE114 4.9 18.6 1.0 CG K:MET13 5.0 22.3 1.0

C.Van Stappen, J.Xu, Y.Liu, J.Van Stappen, W.Kim, Y.J.Zhang, Y.Lu. Beyond Blue: Systematic Modulation of Electronic Structure and Redox Properties of Type 1 Copper in Azurin. J.Am.Chem.Soc. V. 147 24825 2025.
ISSN: ESSN 1520-5126
PubMed: 40626760
DOI: 10.1021/JACS.5C07009