Copper in PDB 6reh: Crystal Structure of PIZZA6-S with CU2+

The structure of Crystal Structure of PIZZA6-S with CU2+, PDB code: 6reh was solved by H.Noguchi, D.E.Clarke, J.L.Gryspeerdt, S.D.Feyter, A.R.D.Voet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.03 / 1.73
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	65.866, 75.053, 75.574, 90.00, 93.89, 90.00
R / Rfree (%)	17.4 / 21.7

The binding sites of Copper atom in the Crystal Structure of PIZZA6-S with CU2+ (pdb code 6reh). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 6 binding sites of Copper where determined in the Crystal Structure of PIZZA6-S with CU2+, PDB code: 6reh:
Jump to Copper binding site number: 1; 2; 3; 4; 5; 6;

Copper binding site 1 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


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 PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu301 b:41.9 occ:1.00 NE2 B:HIS241 1.9 42.7 1.0 NE2 A:HIS31 2.0 29.9 1.0 CE1 B:HIS241 2.7 41.7 1.0 CE1 A:HIS31 2.7 38.3 1.0 CD2 B:HIS241 3.1 36.5 1.0 CD2 A:HIS31 3.2 35.0 1.0 CG2 A:THR56 3.6 38.3 1.0 ND1 B:HIS241 3.9 33.9 1.0 ND1 A:HIS31 4.0 33.4 1.0 CG2 B:THR14 4.0 42.0 1.0 CG B:HIS241 4.1 31.3 1.0 CG A:HIS31 4.2 29.7 1.0 CB B:THR14 4.6 38.0 1.0 OG1 A:THR56 4.7 41.5 1.0 CB A:THR56 4.8 34.2 1.0

Copper binding site 2 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


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 PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu302 b:36.6 occ:1.00 NE2 B:HIS199 2.0 34.2 1.0 NE2 A:HIS73 2.0 29.0 1.0 CE1 B:HIS199 2.4 36.2 1.0 CE1 A:HIS73 3.0 33.3 1.0 CD2 A:HIS73 3.0 28.9 1.0 CD2 B:HIS199 3.3 38.7 1.0 ND1 B:HIS199 3.7 45.3 1.0 CG2 B:THR224 3.8 45.2 1.0 ND1 A:HIS73 4.1 29.2 1.0 CG B:HIS199 4.1 38.8 1.0 CG A:HIS73 4.2 28.8 1.0 CG2 A:THR98 4.3 35.2 1.0 CB B:THR224 4.4 40.8 1.0 CB A:THR98 4.6 36.4 1.0

Copper binding site 3 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


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 PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu303 b:33.0 occ:1.00 NE2 B:HIS157 2.0 27.9 1.0 NE2 A:HIS115 2.0 30.5 1.0 CE1 B:HIS157 3.0 34.3 1.0 CE1 A:HIS115 3.0 36.7 1.0 CD2 A:HIS115 3.0 32.6 1.0 CD2 B:HIS157 3.0 33.9 1.0 CG2 B:THR182 3.7 40.5 1.0 CG2 A:THR140 3.9 30.3 1.0 ND1 B:HIS157 4.1 36.9 1.0 ND1 A:HIS115 4.1 27.1 1.0 CG A:HIS115 4.2 28.5 1.0 CG B:HIS157 4.2 28.2 1.0 CB A:THR140 4.4 31.4 1.0 CB B:THR182 4.4 40.0 1.0

Copper binding site 4 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


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 PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu304 b:39.6 occ:1.00 NE2 A:HIS157 2.0 41.5 1.0 CE1 B:HIS115 2.1 42.3 1.0 CE1 A:HIS157 2.8 40.3 1.0 NE2 B:HIS115 2.9 51.0 1.0 CD2 A:HIS157 3.1 36.4 1.0 ND1 B:HIS115 3.2 44.8 1.0 CG2 A:THR182 3.7 40.4 1.0 ND1 A:HIS157 4.0 38.4 1.0 CG A:HIS157 4.2 31.3 1.0 CD2 B:HIS115 4.2 47.9 1.0 CG B:HIS115 4.3 43.9 1.0 CB A:THR182 4.4 33.9 1.0 OG1 B:THR140 4.4 43.3 1.0 CG2 B:THR140 4.4 44.4 1.0

Copper binding site 5 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 5 of Crystal Structure of PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu305 b:40.0 occ:1.00 NE2 B:HIS73 2.0 34.2 1.0 NE2 A:HIS199 2.0 32.2 1.0 CE1 A:HIS199 2.9 36.0 1.0 CD2 B:HIS73 3.0 36.6 1.0 CE1 B:HIS73 3.0 41.8 1.0 CD2 A:HIS199 3.1 30.7 1.0 CG2 A:THR224 3.8 37.9 1.0 ND1 A:HIS199 4.1 31.3 1.0 ND1 B:HIS73 4.1 30.0 1.0 CG B:HIS73 4.1 34.0 1.0 CG A:HIS199 4.2 29.0 1.0 CB A:THR224 4.2 32.6 1.0 CG2 B:THR98 4.3 42.5 1.0 CB B:THR98 4.6 41.3 1.0

Copper binding site 6 out of 6 in the Crystal Structure of PIZZA6-S with CU2+


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 6 of Crystal Structure of PIZZA6-S with CU2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu306 b:34.8 occ:1.00 NE2 A:HIS241 2.0 30.5 1.0 NE2 B:HIS31 2.0 35.2 1.0 CE1 B:HIS31 2.8 35.3 1.0 CE1 A:HIS241 2.8 38.2 1.0 CD2 A:HIS241 3.1 31.7 1.0 CD2 B:HIS31 3.1 34.9 1.0 CG2 A:THR14 3.7 38.6 1.0 ND1 A:HIS241 4.0 36.5 1.0 ND1 B:HIS31 4.0 32.9 1.0 CG A:HIS241 4.1 30.3 1.0 CG B:HIS31 4.2 31.6 1.0 CB A:THR14 4.2 36.5 1.0 CG2 B:THR56 4.2 42.3 1.0 CB B:THR56 4.2 41.4 1.0 OG1 B:THR56 4.9 46.3 1.0 OG1 A:THR14 4.9 44.1 1.0

D.E.Clarke, H.Noguchi, J.A.G.Gryspeerdt, S.De Feyter, A.R.D.Voet. Artificial Beta-Propeller Protein-Based Hydrolases. Chem.Commun.(Camb.) V. 55 8880 2019.
ISSN: ESSN 1364-548X
PubMed: 31321399
DOI: 10.1039/C9CC04388H