Copper in PDB 9oh7: M13F/H117A/M121H Azurin with Cu(II), pH 7.4

The structure of M13F/H117A/M121H Azurin with Cu(II), pH 7.4, PDB code: 9oh7 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)	87.83 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.819, 48.492, 87.983, 90, 93.42, 90
R / Rfree (%)	21.2 / 26.5

The binding sites of Copper atom in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4 (pdb code 9oh7). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 8 binding sites of Copper where determined in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4, PDB code: 9oh7:
Jump to Copper binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Copper binding site 1 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu202 b:31.9 occ:0.82 SG B:CYS112 2.1 24.4 1.0 ND1 B:HIS46 2.1 39.6 1.0 NE2 B:HIS121 2.1 40.2 1.0 CE1 B:HIS46 2.9 39.5 1.0 CB B:CYS112 2.9 23.3 1.0 CD2 B:HIS121 2.9 40.4 1.0 CE1 B:HIS121 3.2 39.7 1.0 CG B:HIS46 3.2 35.2 1.0 CA B:HIS46 3.6 28.5 1.0 O B:GLY45 3.6 27.4 1.0 CB B:HIS46 3.7 30.4 1.0 NE2 B:HIS46 4.1 39.3 1.0 CG B:HIS121 4.1 42.0 1.0 ND1 B:HIS121 4.2 46.0 1.0 CD2 B:HIS46 4.2 35.3 1.0 CA B:CYS112 4.4 21.3 1.0 N B:ASN47 4.4 21.9 1.0 C B:GLY45 4.5 31.4 1.0 N B:HIS46 4.6 29.4 1.0 C B:HIS46 4.6 25.4 1.0 CB B:PHE114 4.7 27.3 1.0 O B:ASN47 4.7 21.8 1.0 CE1 B:PHE15 4.7 40.0 1.0 CZ B:PHE15 4.8 33.8 1.0 C B:CYS112 5.0 20.0 1.0

Copper binding site 2 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu203 b:28.3 occ:1.00 O B:ALA1 2.2 19.7 1.0 N B:TRS201 2.3 20.4 1.0 O3 B:TRS201 2.3 18.8 1.0 N B:ALA1 2.4 22.2 1.0 O B:HOH361 2.6 25.2 1.0 C B:ALA1 3.0 24.4 1.0 C3 B:TRS201 3.1 19.8 1.0 CA B:ALA1 3.1 25.9 1.0 C B:TRS201 3.2 22.7 1.0 C1 B:TRS201 3.7 20.0 1.0 CB B:ALA1 3.7 24.3 1.0 N B:GLU2 4.2 21.4 1.0 O1 B:TRS201 4.2 24.2 1.0 O B:HOH388 4.3 36.3 1.0 SG B:CYS3 4.3 20.8 1.0 OG B:SER25 4.6 21.4 1.0 O B:HOH356 4.7 20.2 1.0 C2 B:TRS201 4.7 21.6 1.0 CA B:GLU2 4.9 30.0 1.0

Copper binding site 3 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu202 b:27.2 occ:0.88 N A:TRS201 1.9 19.3 1.0 O A:ALA1 2.1 21.9 1.0 N A:ALA1 2.3 22.8 1.0 O2 A:TRS201 2.4 22.9 1.0 O A:HOH330 2.7 23.8 1.0 C A:TRS201 2.8 19.2 1.0 C A:ALA1 2.9 24.4 1.0 C2 A:TRS201 3.0 22.1 1.0 CA A:ALA1 3.0 20.9 1.0 C3 A:TRS201 3.4 25.3 1.0 CB A:ALA1 3.7 22.8 1.0 C1 A:TRS201 4.1 21.4 1.0 N A:GLU2 4.2 22.2 1.0 O3 A:TRS201 4.3 26.1 1.0 O A:HOH361 4.3 24.4 1.0 SG A:CYS3 4.4 19.7 1.0 OG A:SER25 4.4 19.9 1.0 O A:HOH358 4.6 21.6 1.0 O A:HOH335 4.9 27.5 1.0 CA A:GLU2 4.9 28.8 1.0

Copper binding site 4 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu203 b:29.7 occ:0.69 ND1 A:HIS46 1.9 28.1 1.0 SG A:CYS112 2.0 26.6 1.0 NE2 A:HIS121 2.4 47.2 1.0 CE1 A:HIS46 2.6 39.9 1.0 CB A:CYS112 2.8 23.1 1.0 CG A:HIS46 3.1 27.8 1.0 CD2 A:HIS121 3.2 41.6 1.0 CE1 A:HIS121 3.5 38.8 1.0 CB A:HIS46 3.7 22.4 1.0 CA A:HIS46 3.7 22.8 1.0 O A:GLY45 3.8 19.9 1.0 NE2 A:HIS46 3.8 27.5 1.0 CD2 A:HIS46 4.1 25.7 1.0 CA A:CYS112 4.3 21.8 1.0 CG A:HIS121 4.4 51.4 1.0 N A:ASN47 4.4 22.1 1.0 ND1 A:HIS121 4.5 45.4 1.0 C A:HIS46 4.6 18.6 1.0 C A:GLY45 4.6 23.2 1.0 N A:HIS46 4.6 23.8 1.0 O A:ASN47 4.7 22.3 1.0 CZ A:PHE15 4.7 30.1 1.0 CB A:PHE114 4.8 25.6 1.0 CE1 A:PHE15 4.8 37.0 1.0 C A:CYS112 4.9 24.4 1.0

Copper binding site 5 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 5 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cu202 b:41.4 occ:1.00 O3 E:TRS201 1.9 43.5 1.0 C3 E:TRS201 2.1 33.9 1.0 O E:ALA1 2.2 42.9 1.0 N E:ALA1 2.2 32.3 1.0 O E:HOH314 2.3 44.4 1.0 N E:TRS201 2.5 31.2 1.0 C E:TRS201 2.6 37.4 1.0 C E:ALA1 2.8 36.5 1.0 CA E:ALA1 2.9 34.6 1.0 C2 E:TRS201 3.4 40.6 1.0 CB E:ALA1 3.5 37.4 1.0 C1 E:TRS201 3.9 38.7 1.0 O2 E:TRS201 4.0 40.3 1.0 N E:GLU2 4.1 41.3 1.0 SG E:CYS3 4.2 30.2 1.0 O E:HOH322 4.2 28.1 1.0 OG E:SER25 4.2 36.5 1.0 O E:HOH317 4.3 41.3 1.0 O E:HOH333 4.5 42.8 1.0 CA E:GLU2 4.8 39.1 1.0 SG E:CYS26 5.0 30.5 1.0

Copper binding site 6 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 6 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cu203 b:36.4 occ:0.88 ND1 E:HIS46 2.0 36.9 1.0 NE2 E:HIS121 2.1 33.5 1.0 SG E:CYS112 2.2 26.0 1.0 O E:HOH355 2.7 34.9 1.0 CE1 E:HIS46 2.8 40.6 1.0 CD2 E:HIS121 2.8 31.9 1.0 CB E:CYS112 2.8 27.3 1.0 CG E:HIS46 3.2 36.3 1.0 CE1 E:HIS121 3.2 35.7 1.0 CA E:HIS46 3.6 27.9 1.0 O E:GLY45 3.6 28.4 1.0 CB E:HIS46 3.7 34.5 1.0 NE2 E:HIS46 4.0 40.9 1.0 CG E:HIS121 4.0 33.4 1.0 ND1 E:HIS121 4.2 30.4 1.0 CD2 E:HIS46 4.2 35.0 1.0 CA E:CYS112 4.3 25.8 1.0 N E:ASN47 4.4 27.6 1.0 O E:HOH320 4.5 37.2 1.0 C E:GLY45 4.5 23.6 1.0 C E:HIS46 4.6 27.5 1.0 N E:HIS46 4.6 25.7 1.0 CZ E:PHE15 4.6 30.4 1.0 CE1 E:PHE15 4.6 30.4 1.0 O E:ASN47 4.7 22.6 1.0 CB E:PHE114 4.7 32.2 1.0 C E:CYS112 5.0 24.5 1.0

Copper binding site 7 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 7 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cu202 b:35.1 occ:0.93 O3 G:TRS201 1.8 33.8 1.0 O G:ALA1 2.0 36.5 1.0 C3 G:TRS201 2.2 27.0 1.0 N G:ALA1 2.2 25.3 1.0 O G:HOH322 2.3 32.8 1.0 O1 G:TRS201 2.3 32.5 1.0 C G:ALA1 2.8 34.6 1.0 CA G:ALA1 2.9 27.7 1.0 C1 G:TRS201 3.0 35.5 1.0 C G:TRS201 3.0 34.2 1.0 N G:TRS201 3.4 35.3 1.0 CB G:ALA1 3.5 24.6 1.0 N G:GLU2 4.1 40.3 1.0 SG G:CYS3 4.2 29.9 1.0 OG G:SER25 4.3 31.1 1.0 C2 G:TRS201 4.3 28.4 1.0 O G:HOH318 4.6 35.5 1.0 CA G:GLU2 4.8 37.6 1.0 C G:GLU2 5.0 29.8 1.0

Copper binding site 8 out of 8 in the M13F/H117A/M121H Azurin with Cu(II), pH 7.4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 8 of M13F/H117A/M121H Azurin with Cu(II), pH 7.4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cu203 b:30.4 occ:0.79 NE2 G:HIS121 2.1 34.2 1.0 ND1 G:HIS46 2.1 28.4 1.0 SG G:CYS112 2.2 32.6 1.0 O G:HOH317 2.5 33.1 1.0 CD2 G:HIS121 3.0 41.1 1.0 CG G:HIS46 3.0 30.3 1.0 CE1 G:HIS46 3.0 35.0 1.0 CE1 G:HIS121 3.1 37.3 1.0 O G:GLY45 3.2 23.0 1.0 CB G:CYS112 3.2 30.4 1.0 CA G:HIS46 3.3 26.7 1.0 CB G:HIS46 3.4 27.7 1.0 C G:GLY45 4.1 28.1 1.0 NE2 G:HIS46 4.1 36.8 1.0 CG G:HIS121 4.1 43.2 1.0 CD2 G:HIS46 4.1 28.7 1.0 ND1 G:HIS121 4.1 34.6 1.0 N G:HIS46 4.1 24.1 1.0 N G:ASN47 4.3 25.5 1.0 C G:HIS46 4.3 25.8 1.0 CB G:PHE114 4.6 29.2 1.0 CA G:CYS112 4.7 26.7 1.0 CE1 G:PHE15 4.7 30.8 1.0 CZ G:PHE15 4.8 34.5 1.0 O G:ASN47 4.8 24.1 1.0 O G:HOH321 4.8 41.5 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