Copper in PDB 3in0: Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State

The structure of Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State, PDB code: 3in0 was solved by Y.G.Gao, H.Robinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.35
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.260, 49.590, 60.510, 100.39, 103.42, 104.31
R / Rfree (%)	24.8 / 28.6

The binding sites of Copper atom in the Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State (pdb code 3in0). 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 the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State, PDB code: 3in0:
Jump to Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in the Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State


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 the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu201 b:20.2 occ:1.00 ND1 A:HIS117 1.9 22.2 1.0 SG A:CYS112 2.0 24.1 1.0 ND1 A:HIS46 2.0 22.6 1.0 NE2 A:GLN121 2.2 29.5 1.0 CG A:HIS117 2.9 24.1 1.0 CE1 A:HIS46 2.9 28.8 1.0 CE1 A:HIS117 3.0 27.6 1.0 CG A:HIS46 3.0 23.1 1.0 CB A:CYS112 3.1 15.6 1.0 CD A:GLN121 3.1 24.7 1.0 CB A:HIS117 3.2 22.3 1.0 CB A:HIS46 3.4 20.0 1.0 OE1 A:GLN121 3.5 23.1 1.0 O A:GLY45 3.6 37.6 1.0 CA A:HIS46 3.6 22.9 1.0 CD A:PRO114 3.9 17.1 1.0 NE2 A:HIS46 4.0 29.4 1.0 CG A:PRO114 4.0 19.1 1.0 CD2 A:HIS117 4.0 29.9 1.0 NE2 A:HIS117 4.1 27.3 1.0 CD2 A:HIS46 4.1 27.0 1.0 C A:GLY45 4.3 33.5 1.0 N A:HIS46 4.4 29.9 1.0 CG A:GLN121 4.4 15.8 1.0 CA A:CYS112 4.5 22.1 1.0 CA A:HIS117 4.6 22.2 1.0 CB A:GLN121 4.6 18.2 1.0 CB A:PRO114 4.7 15.2 1.0 C A:HIS46 4.8 23.3 1.0 N A:ASN47 4.8 21.0 1.0 C A:CYS112 4.9 24.9 1.0

Copper binding site 2 out of 4 in the Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State


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 the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:25.2 occ:1.00 SG B:CYS112 1.9 30.3 1.0 ND1 B:HIS46 2.0 43.4 1.0 ND1 B:HIS117 2.0 25.7 1.0 NE2 B:GLN121 2.2 24.4 1.0 CE1 B:HIS46 2.5 42.6 1.0 CE1 B:HIS117 2.9 29.7 1.0 CG B:HIS117 3.0 26.8 1.0 CG B:HIS46 3.2 37.6 1.0 CD B:GLN121 3.2 21.6 1.0 CB B:CYS112 3.2 21.7 1.0 CB B:HIS117 3.4 24.5 1.0 O B:GLY45 3.4 30.1 1.0 OE1 B:GLN121 3.6 31.7 1.0 NE2 B:HIS46 3.7 40.5 1.0 CA B:HIS46 3.8 21.9 1.0 CB B:HIS46 3.9 28.5 1.0 CD2 B:HIS46 4.0 38.9 1.0 NE2 B:HIS117 4.0 27.9 1.0 CD2 B:HIS117 4.1 27.3 1.0 CD B:PRO114 4.1 27.6 1.0 CG B:PRO114 4.3 22.5 1.0 C B:GLY45 4.4 27.4 1.0 CG B:GLN121 4.4 21.6 1.0 CA B:CYS112 4.5 19.2 1.0 N B:HIS46 4.6 23.3 1.0 CA B:HIS117 4.6 23.2 1.0 CB B:GLN121 4.7 24.6 1.0 CB B:PRO114 4.7 21.0 1.0 N B:ASN47 4.7 28.5 1.0 C B:CYS112 4.8 20.9 1.0 CG B:MET13 4.8 30.3 1.0 C B:HIS46 4.9 28.0 1.0

Copper binding site 3 out of 4 in the Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State


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 the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State within 5.0Å range: probe atom residue distance (Å) B Occ C:Cu201 b:28.3 occ:1.00 ND1 C:HIS117 1.9 23.1 1.0 ND1 C:HIS46 2.0 25.5 1.0 SG C:CYS112 2.0 26.6 1.0 NE2 C:GLN121 2.2 29.0 1.0 CE1 C:HIS46 2.8 28.5 1.0 CE1 C:HIS117 2.9 27.1 1.0 CG C:HIS46 3.0 24.3 1.0 CG C:HIS117 3.0 24.4 1.0 CB C:CYS112 3.2 16.9 1.0 CD C:GLN121 3.3 26.3 1.0 CB C:HIS117 3.4 21.6 1.0 CB C:HIS46 3.4 20.5 1.0 O C:GLY45 3.5 38.1 1.0 CA C:HIS46 3.7 22.8 1.0 NE2 C:HIS46 3.9 29.0 1.0 NE2 C:HIS117 4.0 27.9 1.0 CG C:GLN121 4.0 15.7 1.0 CD2 C:HIS46 4.0 27.9 1.0 CD2 C:HIS117 4.1 30.1 1.0 OE1 C:GLN121 4.1 26.2 1.0 CD C:PRO114 4.1 18.4 1.0 CG C:PRO114 4.3 19.5 1.0 C C:GLY45 4.4 33.9 1.0 CB C:GLN121 4.4 17.5 1.0 N C:HIS46 4.5 30.0 1.0 CA C:CYS112 4.5 22.6 1.0 N C:ASN47 4.7 20.6 1.0 C C:HIS46 4.8 24.3 1.0 CA C:HIS117 4.9 21.0 1.0

Copper binding site 4 out of 4 in the Crystal Structure of the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State


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 the F114P/M121Q Variant of Pseudomonas Aeruginosa Azurin in the Cu(II) State within 5.0Å range: probe atom residue distance (Å) B Occ D:Cu201 b:26.9 occ:1.00 ND1 D:HIS117 1.9 27.2 1.0 ND1 D:HIS46 2.0 42.7 1.0 SG D:CYS112 2.0 29.3 1.0 NE2 D:GLN121 2.1 24.1 1.0 CE1 D:HIS46 2.4 42.2 1.0 OE1 D:GLN121 2.6 33.4 1.0 CD D:GLN121 2.7 22.1 1.0 CE1 D:HIS117 2.8 29.9 1.0 CG D:HIS117 3.0 26.9 1.0 CG D:HIS46 3.1 36.8 1.0 CB D:CYS112 3.2 22.1 1.0 CB D:HIS117 3.5 24.3 1.0 O D:GLY45 3.5 28.8 1.0 NE2 D:HIS46 3.6 40.2 1.0 CA D:HIS46 3.8 22.8 1.0 CB D:HIS46 3.9 29.0 1.0 CG D:PRO114 3.9 23.4 1.0 CD2 D:HIS46 4.0 39.1 1.0 NE2 D:HIS117 4.0 28.7 1.0 CD D:PRO114 4.0 27.9 1.0 CD2 D:HIS117 4.1 27.9 1.0 CG D:GLN121 4.1 21.1 1.0 C D:GLY45 4.4 26.9 1.0 CA D:CYS112 4.6 19.9 1.0 N D:HIS46 4.6 24.1 1.0 CB D:PRO114 4.6 19.6 1.0 CB D:GLN121 4.7 23.6 1.0 N D:ASN47 4.8 28.4 1.0 CA D:HIS117 4.8 23.9 1.0 C D:HIS46 4.9 28.1 1.0 C D:CYS112 4.9 22.4 1.0 CG D:MET13 5.0 29.9 1.0

N.M.Marshall, D.K.Garner, T.D.Wilson, Y.G.Gao, H.Robinson, M.J.Nilges, Y.Lu. Rationally Tuning the Reduction Potential of A Single Cupredoxin Beyond the Natural Range. Nature V. 462 113 2009.
ISSN: ISSN 0028-0836
PubMed: 19890331
DOI: 10.1038/NATURE08551