Copper in PDB 4bww: Crystal Structure of Spin Labelled Azurin T21R1.

The structure of Crystal Structure of Spin Labelled Azurin T21R1., PDB code: 4bww was solved by G.Hagelueken, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.123 / 1.48
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	36.950, 53.660, 73.210, 74.40, 89.33, 83.41
R / Rfree (%)	17.94 / 21.04

The binding sites of Copper atom in the Crystal Structure of Spin Labelled Azurin T21R1. (pdb code 4bww). 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 Spin Labelled Azurin T21R1., PDB code: 4bww:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Crystal Structure of Spin Labelled Azurin T21R1.


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 Spin Labelled Azurin T21R1. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu1129 b:13.4 occ:1.00 ND1 A:HIS117 2.0 9.9 1.0 ND1 A:HIS46 2.0 10.7 1.0 SG A:CYS112 2.2 11.1 1.0 O A:GLY45 2.5 13.6 1.0 CE1 A:HIS117 2.9 14.2 1.0 CE1 A:HIS46 2.9 11.2 1.0 CG A:HIS117 3.0 11.4 1.0 CG A:HIS46 3.1 10.3 1.0 CA A:HIS46 3.3 11.8 1.0 CB A:CYS112 3.3 11.5 1.0 SD A:MET121 3.4 11.6 1.0 CB A:HIS117 3.4 13.2 1.0 C A:GLY45 3.5 14.3 1.0 CB A:HIS46 3.5 11.0 1.0 CB A:PHE114 3.7 12.5 1.0 N A:HIS46 3.8 13.5 1.0 NE2 A:HIS117 4.0 13.3 1.0 NE2 A:HIS46 4.0 11.7 1.0 CE A:MET121 4.0 12.6 1.0 CD2 A:HIS117 4.1 12.0 1.0 CD2 A:HIS46 4.2 11.5 1.0 C A:HIS46 4.5 11.1 1.0 CG A:PHE114 4.5 13.5 1.0 N A:ASN47 4.5 12.5 1.0 O A:MET44 4.7 13.3 1.0 CA A:CYS112 4.7 9.6 1.0 N A:PHE114 4.7 11.6 1.0 CA A:PHE114 4.8 11.8 1.0 CA A:GLY45 4.8 13.1 1.0 CG A:MET121 4.9 12.6 1.0 CA A:HIS117 4.9 13.6 1.0 C A:MET44 4.9 11.6 1.0

Copper binding site 2 out of 4 in the Crystal Structure of Spin Labelled Azurin T21R1.


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 Spin Labelled Azurin T21R1. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu1129 b:16.9 occ:1.00 ND1 B:HIS46 2.0 15.5 1.0 ND1 B:HIS117 2.0 13.2 1.0 SG B:CYS112 2.2 15.7 1.0 O B:GLY45 2.5 18.3 1.0 CE1 B:HIS117 2.9 17.1 1.0 CE1 B:HIS46 3.0 17.6 1.0 CG B:HIS46 3.1 17.0 1.0 CG B:HIS117 3.1 15.3 1.0 CA B:HIS46 3.3 17.7 1.0 CB B:CYS112 3.4 14.5 1.0 CB B:HIS117 3.4 11.5 1.0 SD B:MET121 3.4 16.5 1.0 CB B:HIS46 3.5 18.6 1.0 C B:GLY45 3.5 18.9 1.0 CB B:PHE114 3.8 13.4 1.0 N B:HIS46 3.8 18.9 1.0 NE2 B:HIS46 4.1 17.2 1.0 NE2 B:HIS117 4.1 15.2 1.0 CE B:MET121 4.1 17.2 1.0 CD2 B:HIS46 4.2 17.6 1.0 CD2 B:HIS117 4.2 14.2 1.0 C B:HIS46 4.5 17.3 1.0 CG B:PHE114 4.6 14.4 1.0 N B:ASN47 4.6 16.9 1.0 CA B:CYS112 4.8 13.5 1.0 N B:PHE114 4.8 13.7 1.0 CA B:GLY45 4.8 20.8 1.0 O B:MET44 4.9 22.8 1.0 CA B:PHE114 4.9 14.4 1.0 CA B:HIS117 5.0 12.3 1.0 CG B:MET121 5.0 14.4 1.0

Copper binding site 3 out of 4 in the Crystal Structure of Spin Labelled Azurin T21R1.


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 Spin Labelled Azurin T21R1. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu1129 b:15.4 occ:1.00 ND1 C:HIS117 2.0 12.6 1.0 ND1 C:HIS46 2.0 15.6 1.0 SG C:CYS112 2.2 14.2 1.0 O C:GLY45 2.6 16.0 1.0 CE1 C:HIS46 2.9 16.5 1.0 CE1 C:HIS117 3.0 14.7 1.0 CG C:HIS117 3.0 15.0 1.0 CG C:HIS46 3.1 13.8 1.0 CA C:HIS46 3.3 15.4 1.0 CB C:CYS112 3.3 16.7 1.0 SD C:MET121 3.4 13.9 1.0 CB C:HIS117 3.4 14.1 1.0 CB C:HIS46 3.5 14.7 1.0 C C:GLY45 3.6 15.6 1.0 CB C:PHE114 3.8 16.1 1.0 N C:HIS46 3.9 15.4 1.0 CE C:MET121 4.0 12.7 1.0 NE2 C:HIS46 4.1 14.3 1.0 NE2 C:HIS117 4.1 18.3 1.0 CD2 C:HIS117 4.1 15.3 1.0 CD2 C:HIS46 4.2 13.9 1.0 C C:HIS46 4.5 13.9 1.0 N C:ASN47 4.5 14.2 1.0 CG C:PHE114 4.6 18.0 1.0 O C:MET44 4.6 15.1 1.0 CA C:CYS112 4.7 15.3 1.0 N C:PHE114 4.8 13.7 1.0 CG C:MET121 4.8 15.4 1.0 CA C:PHE114 4.9 14.9 1.0 CA C:HIS117 4.9 15.9 1.0 CA C:GLY45 4.9 17.1 1.0 C C:MET44 5.0 16.4 1.0

Copper binding site 4 out of 4 in the Crystal Structure of Spin Labelled Azurin T21R1.


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 Spin Labelled Azurin T21R1. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu1129 b:16.2 occ:1.00 ND1 D:HIS117 2.0 12.9 1.0 ND1 D:HIS46 2.1 14.9 1.0 SG D:CYS112 2.2 16.0 1.0 O D:GLY45 2.6 17.5 1.0 CE1 D:HIS117 2.9 14.1 1.0 CE1 D:HIS46 3.0 15.8 1.0 CG D:HIS117 3.0 16.3 1.0 CG D:HIS46 3.1 15.3 1.0 CA D:HIS46 3.3 17.6 1.0 CB D:CYS112 3.3 17.0 1.0 CB D:HIS117 3.4 14.8 1.0 SD D:MET121 3.4 16.4 1.0 C D:GLY45 3.5 18.6 1.0 CB D:HIS46 3.5 16.3 1.0 CB D:PHE114 3.7 15.2 1.0 N D:HIS46 3.9 17.3 1.0 NE2 D:HIS117 4.1 15.0 1.0 CE D:MET121 4.1 15.6 1.0 NE2 D:HIS46 4.1 16.2 1.0 CD2 D:HIS117 4.1 17.0 1.0 CD2 D:HIS46 4.2 16.9 1.0 C D:HIS46 4.5 17.6 1.0 CG D:PHE114 4.5 15.5 1.0 N D:ASN47 4.6 16.8 1.0 N D:PHE114 4.7 13.2 1.0 CA D:CYS112 4.7 16.5 1.0 O D:MET44 4.8 22.8 1.0 CA D:PHE114 4.8 14.4 1.0 CG D:MET121 4.9 16.1 1.0 CA D:GLY45 4.9 20.0 1.0 CA D:HIS117 4.9 15.5 1.0

N.Florin, O.Schiemann, G.Hagelueken. High-Resolution Crystal Structure of Spin Labelled (T21R1) Azurin From Pseudomonas Aeruginosa: A Challenging Structural Benchmark For in Silico Spin Labelling Algorithms. Bmc Struct.Biol. V. 14 16 2014.
ISSN: ISSN 1472-6807
PubMed: 24884565
DOI: 10.1186/1472-6807-14-16