Copper in PDB 6mjs: Azurin 122W/124W/126RE

The structure of Azurin 122W/124W/126RE, PDB code: 6mjs was solved by K.Takematsu, S.Zalis, H.B.Gray, A.Vlcek, J.R.Winkler, H.Williamson, J.T.Kaiser, J.Heyda, D.Hollas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.93 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	53.072, 221.563, 89.996, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.8

The structure of Azurin 122W/124W/126RE also contains other interesting chemical elements:

Rhenium

(Re)

4 atoms

The binding sites of Copper atom in the Azurin 122W/124W/126RE (pdb code 6mjs). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 4 binding sites of Copper where determined in the Azurin 122W/124W/126RE, PDB code: 6mjs:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Azurin 122W/124W/126RE


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Azurin 122W/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu201 b:22.0 occ:1.00 ND1 A:HIS46 2.1 17.7 1.0 ND1 A:HIS117 2.1 18.2 1.0 SG A:CYS112 2.2 18.5 1.0 HA A:HIS46 2.5 21.0 1.0 CE1 A:HIS46 3.0 18.8 1.0 O A:GLY45 3.0 18.8 1.0 HB3 A:HIS117 3.0 17.8 1.0 CG A:HIS117 3.1 16.2 1.0 HE1 A:HIS46 3.1 22.6 1.0 CE1 A:HIS117 3.1 21.3 1.0 CG A:HIS46 3.1 19.0 1.0 HB3 A:PHE114 3.2 26.7 1.0 SD A:MET121 3.2 19.6 1.0 HE3 A:MET121 3.2 26.4 1.0 HE1 A:HIS117 3.3 25.6 1.0 CB A:CYS112 3.3 16.4 1.0 CB A:HIS117 3.3 14.8 1.0 HB3 A:CYS112 3.3 19.7 1.0 HB2 A:HIS117 3.3 17.8 1.0 CA A:HIS46 3.3 17.5 1.0 HB3 A:HIS46 3.4 21.9 1.0 HB2 A:PHE114 3.4 26.7 1.0 HB2 A:CYS112 3.5 19.7 1.0 CB A:HIS46 3.5 18.2 1.0 CE A:MET121 3.6 22.0 1.0 CB A:PHE114 3.8 22.2 1.0 HE1 A:MET121 3.8 26.4 1.0 C A:GLY45 3.9 18.9 1.0 H A:ASN47 4.0 24.9 1.0 N A:HIS46 4.1 18.6 1.0 H A:PHE114 4.1 24.6 1.0 NE2 A:HIS46 4.1 21.6 1.0 CD2 A:HIS117 4.2 17.8 1.0 NE2 A:HIS117 4.2 20.0 1.0 CD2 A:HIS46 4.2 21.8 1.0 HB2 A:HIS46 4.5 21.9 1.0 C A:HIS46 4.5 17.6 1.0 HE2 A:MET121 4.5 26.4 1.0 HG3 A:MET13 4.5 24.7 1.0 N A:ASN47 4.5 20.7 1.0 CG A:PHE114 4.7 24.3 1.0 HB2 A:MET121 4.7 19.5 1.0 CA A:CYS112 4.7 16.2 1.0 CG A:MET121 4.7 17.5 1.0 N A:PHE114 4.8 20.5 1.0 CA A:HIS117 4.8 17.1 1.0 CA A:PHE114 4.9 21.6 1.0 H A:HIS46 4.9 22.3 1.0 HE2 A:HIS46 4.9 25.9 1.0 HB3 A:MET121 4.9 19.5 1.0

Copper binding site 2 out of 4 in the Azurin 122W/124W/126RE


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Azurin 122W/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:25.0 occ:1.00 ND1 B:HIS117 2.0 20.8 1.0 ND1 B:HIS46 2.1 21.5 1.0 SG B:CYS112 2.2 19.5 1.0 HA B:HIS46 2.6 23.1 1.0 CE1 B:HIS46 2.9 23.0 1.0 CG B:HIS117 3.0 21.2 1.0 HB3 B:HIS117 3.0 25.1 1.0 O B:GLY45 3.0 21.6 1.0 CE1 B:HIS117 3.0 21.2 1.0 HB3 B:PHE114 3.0 32.5 1.0 HE1 B:HIS46 3.0 27.6 1.0 CG B:HIS46 3.1 22.6 1.0 SD B:MET121 3.2 23.2 1.0 HE1 B:HIS117 3.2 25.4 1.0 HB3 B:CYS112 3.2 23.0 1.0 CB B:CYS112 3.3 19.1 1.0 CB B:HIS117 3.3 21.0 1.0 HB2 B:HIS117 3.3 25.1 1.0 HB2 B:CYS112 3.4 23.0 1.0 CA B:HIS46 3.4 19.3 1.0 HE3 B:MET121 3.5 27.2 1.0 HB3 B:HIS46 3.5 24.6 1.0 HB2 B:PHE114 3.5 32.5 1.0 CB B:HIS46 3.5 20.5 1.0 CB B:PHE114 3.7 27.1 1.0 CE B:MET121 3.8 22.7 1.0 C B:GLY45 3.9 21.7 1.0 HE1 B:MET121 3.9 27.2 1.0 H B:PHE114 4.0 33.9 1.0 H B:ASN47 4.1 27.1 1.0 NE2 B:HIS46 4.1 25.3 1.0 NE2 B:HIS117 4.1 21.8 1.0 CD2 B:HIS117 4.1 21.8 1.0 N B:HIS46 4.1 21.3 1.0 CD2 B:HIS46 4.2 25.7 1.0 HB2 B:HIS46 4.5 24.6 1.0 C B:HIS46 4.6 17.5 1.0 N B:ASN47 4.6 22.5 1.0 CG B:PHE114 4.6 27.0 1.0 CA B:CYS112 4.7 19.9 1.0 HB2 B:MET121 4.7 26.6 1.0 CG B:MET121 4.7 23.6 1.0 HE2 B:MET121 4.7 27.2 1.0 N B:PHE114 4.7 28.2 1.0 CA B:PHE114 4.8 28.5 1.0 CA B:HIS117 4.8 21.4 1.0 HE2 B:HIS46 4.9 30.3 1.0 HE2 B:HIS117 4.9 26.1 1.0 HG3 B:MET121 4.9 28.3 1.0 HA B:MET13 4.9 38.9 1.0 H B:HIS46 5.0 25.6 1.0 HA B:CYS112 5.0 23.9 1.0 HD2 B:HIS117 5.0 26.2 1.0 HB3 B:MET121 5.0 26.6 1.0

Copper binding site 3 out of 4 in the Azurin 122W/124W/126RE


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Azurin 122W/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu201 b:24.8 occ:1.00 ND1 C:HIS46 2.0 20.3 1.0 ND1 C:HIS117 2.1 22.7 1.0 SG C:CYS112 2.2 21.2 1.0 HA C:HIS46 2.7 26.3 1.0 CE1 C:HIS46 2.9 20.9 1.0 O C:GLY45 3.0 21.1 1.0 HE1 C:HIS46 3.0 25.0 1.0 HB3 C:PHE114 3.0 31.1 1.0 CG C:HIS117 3.1 23.6 1.0 HB3 C:HIS117 3.1 27.6 1.0 CE1 C:HIS117 3.1 23.5 1.0 CG C:HIS46 3.1 20.4 1.0 SD C:MET121 3.2 22.4 0.9 HE1 C:HIS117 3.3 28.2 1.0 HB2 C:HIS117 3.3 27.6 1.0 CB C:CYS112 3.3 19.0 1.0 HB3 C:CYS112 3.3 22.8 1.0 CB C:HIS117 3.3 23.0 1.0 HB2 C:CYS112 3.4 22.8 1.0 CA C:HIS46 3.4 21.9 1.0 HB3 C:HIS46 3.5 24.2 1.0 HE1 C:MET121 3.5 26.0 1.0 CB C:HIS46 3.5 20.1 1.0 HB2 C:PHE114 3.8 31.1 1.0 CE C:MET121 3.8 21.7 1.0 CB C:PHE114 3.8 25.9 1.0 C C:GLY45 3.9 21.6 1.0 HE2 C:MET121 3.9 26.0 1.0 H C:ASN47 4.1 28.3 1.0 NE2 C:HIS46 4.1 21.5 1.0 H C:PHE114 4.1 30.3 1.0 N C:HIS46 4.1 24.7 1.0 CD2 C:HIS46 4.2 21.1 1.0 NE2 C:HIS117 4.2 24.9 1.0 CD2 C:HIS117 4.2 25.0 1.0 HB2 C:HIS46 4.5 24.2 1.0 HB2 C:MET121 4.5 26.0 1.0 C C:HIS46 4.6 21.4 1.0 N C:ASN47 4.6 23.6 1.0 CG C:PHE114 4.6 27.7 1.0 CA C:CYS112 4.7 18.3 1.0 HE3 C:MET121 4.7 26.0 1.0 CG C:MET121 4.7 22.6 1.0 N C:PHE114 4.8 25.3 1.0 HE2 C:HIS46 4.8 25.9 1.0 CA C:PHE114 4.9 26.7 1.0 HB3 C:MET121 4.9 26.0 1.0 CA C:HIS117 4.9 24.3 1.0 HG2 C:MET13 4.9 43.1 1.0 HD2 C:PHE114 4.9 34.5 1.0 H C:HIS46 4.9 29.6 1.0 CB C:MET121 4.9 21.7 1.0 HE2 C:HIS117 5.0 29.9 1.0 HA C:CYS112 5.0 21.9 1.0

Copper binding site 4 out of 4 in the Azurin 122W/124W/126RE


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Azurin 122W/124W/126RE within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu201 b:24.2 occ:1.00 ND1 D:HIS46 2.1 20.9 1.0 ND1 D:HIS117 2.2 24.7 1.0 SG D:CYS112 2.2 22.2 1.0 HA D:HIS46 2.6 26.6 1.0 CE1 D:HIS46 3.0 21.3 1.0 O D:GLY45 3.0 20.8 1.0 HB3 D:HIS117 3.0 27.8 1.0 HB3 D:PHE114 3.1 32.8 1.0 HE1 D:HIS46 3.1 25.6 1.0 SD D:MET121 3.1 24.3 1.0 CG D:HIS117 3.1 24.2 1.0 CG D:HIS46 3.1 21.8 1.0 CE1 D:HIS117 3.2 25.7 1.0 HB3 D:CYS112 3.2 24.6 1.0 CB D:CYS112 3.2 20.5 1.0 HE1 D:HIS117 3.4 30.8 1.0 CA D:HIS46 3.4 22.2 1.0 HB2 D:CYS112 3.4 24.6 1.0 HE3 D:MET121 3.4 29.5 1.0 CB D:HIS117 3.4 23.2 1.0 HB2 D:HIS117 3.5 27.8 1.0 HB3 D:HIS46 3.5 26.3 1.0 CB D:HIS46 3.5 21.9 1.0 HB2 D:PHE114 3.7 32.8 1.0 CE D:MET121 3.7 24.6 1.0 CB D:PHE114 3.8 27.3 1.0 C D:GLY45 3.9 21.5 1.0 HE1 D:MET121 3.9 29.5 1.0 H D:ASN47 4.0 30.9 1.0 N D:HIS46 4.1 23.5 1.0 NE2 D:HIS46 4.1 22.4 1.0 H D:PHE114 4.2 31.8 1.0 CD2 D:HIS46 4.2 22.5 1.0 NE2 D:HIS117 4.3 25.9 1.0 CD2 D:HIS117 4.3 25.1 1.0 HB2 D:HIS46 4.5 26.3 1.0 C D:HIS46 4.5 21.8 1.0 N D:ASN47 4.6 25.7 1.0 HE2 D:MET121 4.6 29.5 1.0 CG D:MET121 4.6 23.0 1.0 CG D:PHE114 4.6 28.1 1.0 CA D:CYS112 4.7 20.7 1.0 HB2 D:MET121 4.7 26.3 1.0 HG3 D:MET13 4.8 34.8 1.0 HB3 D:MET121 4.8 26.3 1.0 N D:PHE114 4.8 26.5 1.0 HA D:MET13 4.8 38.3 1.0 HE2 D:HIS46 4.9 26.9 1.0 H D:HIS46 4.9 28.2 1.0 CA D:PHE114 4.9 27.2 1.0 CA D:HIS117 4.9 23.3 1.0 HG3 D:MET121 4.9 27.6 1.0 HD2 D:PHE114 5.0 34.3 1.0 CB D:MET121 5.0 21.9 1.0 HA D:CYS112 5.0 24.8 1.0

K.Takematsu, H.R.Williamson, P.Nikolovski, J.T.Kaiser, Y.Sheng, P.Pospisil, M.Towrie, J.Heyda, D.Hollas, S.Zalis, H.B.Gray, A.Vlcek, J.R.Winkler. Two Tryptophans Are Better Than One in Accelerating Electron Flow Through A Protein. Acs Cent Sci V. 5 192 2019.
ISSN: ESSN 2374-7943
PubMed: 30693338
DOI: 10.1021/ACSCENTSCI.8B00882