Copper in PDB 5i26: Azurin T30R1, Crystal Form I

The structure of Azurin T30R1, Crystal Form I, PDB code: 5i26 was solved by G.Hagelueken, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.36 / 1.89
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.560, 68.750, 93.440, 90.00, 96.75, 90.00
R / Rfree (%)	19.4 / 24

The binding sites of Copper atom in the Azurin T30R1, Crystal Form I (pdb code 5i26). 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 T30R1, Crystal Form I, PDB code: 5i26:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Azurin T30R1, Crystal Form I


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Azurin T30R1, Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu201 b:15.7 occ:1.00 ND1 A:HIS46 2.1 15.5 1.0 ND1 A:HIS117 2.1 14.8 1.0 SG A:CYS112 2.3 11.6 1.0 O A:GLY45 2.4 16.9 1.0 CE1 A:HIS117 3.0 17.8 1.0 CE1 A:HIS46 3.0 12.3 1.0 CG A:HIS46 3.1 13.1 1.0 CG A:HIS117 3.1 14.6 1.0 CA A:HIS46 3.3 12.5 1.0 CB A:CYS112 3.3 12.2 1.0 CB A:HIS46 3.4 14.9 1.0 SD A:MET121 3.4 11.2 1.0 C A:GLY45 3.4 18.6 1.0 CB A:HIS117 3.5 12.8 1.0 CB A:PHE114 3.7 14.7 1.0 N A:HIS46 3.8 14.5 1.0 NE2 A:HIS117 4.1 14.6 1.0 NE2 A:HIS46 4.1 15.5 1.0 CE A:MET121 4.2 11.6 1.0 CD2 A:HIS46 4.2 18.5 1.0 CD2 A:HIS117 4.2 15.0 1.0 C A:HIS46 4.5 12.1 1.0 CG A:PHE114 4.6 19.6 1.0 N A:ASN47 4.6 14.7 1.0 CA A:CYS112 4.7 10.4 1.0 N A:PHE114 4.7 14.2 1.0 CA A:GLY45 4.8 16.1 1.0 O A:MET44 4.8 19.2 1.0 CA A:PHE114 4.8 13.6 1.0 CG A:MET121 4.8 10.2 1.0 C A:MET44 4.9 15.6 1.0 N A:GLY45 5.0 18.8 1.0

Copper binding site 2 out of 4 in the Azurin T30R1, Crystal Form I


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Azurin T30R1, Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:18.5 occ:1.00 ND1 B:HIS46 1.9 13.2 1.0 ND1 B:HIS117 2.1 21.6 1.0 O B:GLY45 2.2 18.3 1.0 SG B:CYS112 2.4 16.6 1.0 CE1 B:HIS46 2.8 14.5 1.0 CE1 B:HIS117 3.0 20.4 1.0 CG B:HIS46 3.0 14.8 1.0 CA B:HIS46 3.2 9.5 1.0 CG B:HIS117 3.2 15.7 1.0 C B:GLY45 3.2 15.2 1.0 SD B:MET121 3.3 13.3 1.0 CB B:HIS46 3.4 12.1 1.0 CB B:CYS112 3.5 15.1 1.0 CB B:HIS117 3.6 13.3 1.0 N B:HIS46 3.6 13.2 1.0 CB B:PHE114 3.7 17.1 1.0 NE2 B:HIS46 4.0 14.3 1.0 CD2 B:HIS46 4.1 11.4 1.0 NE2 B:HIS117 4.1 15.6 1.0 CE B:MET121 4.2 14.2 1.0 CD2 B:HIS117 4.2 16.5 1.0 C B:HIS46 4.5 18.7 1.0 CA B:GLY45 4.5 21.2 1.0 CG B:PHE114 4.5 16.8 1.0 N B:ASN47 4.7 15.5 1.0 O B:MET44 4.7 18.1 1.0 N B:GLY45 4.7 20.3 1.0 CG B:MET121 4.8 11.3 1.0 C B:MET44 4.8 14.2 1.0 N B:PHE114 4.8 16.1 1.0 CA B:PHE114 4.9 16.4 1.0 CA B:CYS112 4.9 12.2 1.0

Copper binding site 3 out of 4 in the Azurin T30R1, Crystal Form I


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Azurin T30R1, Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu201 b:17.6 occ:1.00 ND1 C:HIS117 2.0 16.3 1.0 ND1 C:HIS46 2.1 20.6 1.0 SG C:CYS112 2.2 14.4 1.0 O C:GLY45 2.4 16.9 1.0 CE1 C:HIS117 2.9 11.8 1.0 CE1 C:HIS46 3.0 16.4 1.0 CG C:HIS117 3.0 15.5 1.0 CG C:HIS46 3.2 18.2 1.0 SD C:MET121 3.3 20.3 1.0 CA C:HIS46 3.3 17.5 1.0 CB C:CYS112 3.4 11.6 1.0 C C:GLY45 3.4 13.4 1.0 CB C:HIS117 3.4 14.7 1.0 CB C:PHE114 3.6 14.2 1.0 CB C:HIS46 3.6 22.1 1.0 N C:HIS46 3.8 18.4 1.0 NE2 C:HIS117 4.0 17.9 1.0 CE C:MET121 4.1 21.2 1.0 CD2 C:HIS117 4.1 13.3 1.0 NE2 C:HIS46 4.1 22.3 1.0 CD2 C:HIS46 4.2 14.5 1.0 CG C:PHE114 4.4 10.2 1.0 C C:HIS46 4.5 21.9 1.0 N C:PHE114 4.7 11.1 1.0 N C:ASN47 4.7 16.3 1.0 CA C:PHE114 4.7 13.9 1.0 CA C:GLY45 4.7 16.9 1.0 CG C:MET121 4.8 21.8 1.0 CA C:CYS112 4.8 16.9 1.0 N C:GLY45 4.9 20.2 1.0 O C:MET44 4.9 15.5 1.0 CD1 C:PHE114 4.9 17.0 1.0 CA C:HIS117 4.9 18.1 1.0 C C:MET44 5.0 17.9 1.0

Copper binding site 4 out of 4 in the Azurin T30R1, Crystal Form I


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of Azurin T30R1, Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu201 b:22.1 occ:1.00 ND1 D:HIS117 2.1 22.2 1.0 O D:GLY45 2.2 24.0 1.0 SG D:CYS112 2.3 20.0 1.0 ND1 D:HIS46 2.3 28.4 1.0 CG D:HIS46 3.0 30.4 1.0 CE1 D:HIS117 3.1 26.7 1.0 CG D:HIS117 3.1 24.0 1.0 CE1 D:HIS46 3.2 24.6 1.0 CA D:HIS46 3.2 24.9 1.0 C D:GLY45 3.2 31.0 1.0 CB D:HIS46 3.3 24.3 1.0 SD D:MET121 3.4 22.9 1.0 CB D:HIS117 3.4 18.5 1.0 CB D:CYS112 3.4 15.4 1.0 N D:HIS46 3.7 22.5 1.0 CB D:PHE114 3.8 17.3 1.0 CD2 D:HIS46 4.1 32.4 1.0 NE2 D:HIS46 4.1 35.7 1.0 NE2 D:HIS117 4.2 26.1 1.0 CE D:MET121 4.2 21.9 1.0 CD2 D:HIS117 4.2 19.9 1.0 C D:HIS46 4.6 27.1 1.0 CA D:GLY45 4.6 26.2 1.0 CG D:PHE114 4.6 18.6 1.0 N D:ASN47 4.7 20.8 1.0 N D:PHE114 4.8 17.7 1.0 O D:MET44 4.8 25.1 1.0 CG D:MET121 4.8 24.2 1.0 CA D:CYS112 4.8 18.9 1.0 N D:GLY45 4.8 26.4 1.0 CA D:PHE114 4.9 18.9 1.0 C D:MET44 4.9 22.9 1.0 CA D:HIS117 5.0 19.6 1.0 CD1 D:PHE114 5.0 27.3 1.0

D.Abdullin, G.Hagelueken, O.Schiemann. Determination of Nitroxide Spin Label Conformations Via Peldor and X-Ray Crystallography. Phys Chem Chem Phys V. 18 10428 2016.
ISSN: ESSN 1463-9084
PubMed: 27029516
DOI: 10.1039/C6CP01307D