Copper in PDB 7ov7: The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin

The structure of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin, PDB code: 7ov7 was solved by L.Vandebroek, H.Noguchi, A.Anyushin, L.Van Meervelt, A.R.D.Voet, T.N.Parac-Vogt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.792, 74.15, 79.733, 90, 90, 90
R / Rfree (%)	23.2 / 28.7

The structure of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin also contains other interesting chemical elements:

Potassium	(K)	6 atoms
Tungsten	(W)	36 atoms

The binding sites of Copper atom in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin (pdb code 7ov7). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 6 binding sites of Copper where determined in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin, PDB code: 7ov7:
Jump to Copper binding site number: 1; 2; 3; 4; 5; 6;

Copper binding site 1 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu301 b:23.4 occ:1.00 NE2 B:HIS31 2.0 26.5 1.0 NE2 A:HIS115 2.0 30.2 1.0 O12 A:PW9307 2.4 38.4 0.5 CE1 A:HIS115 2.9 34.4 1.0 O10 A:PW9307 2.9 38.4 0.5 CD2 B:HIS31 3.0 25.8 1.0 CE1 B:HIS31 3.0 26.0 1.0 CD2 A:HIS115 3.0 24.9 1.0 O A:HOH553 3.0 28.0 0.9 O3 A:PW9307 3.3 38.4 0.5 W1 A:PW9307 3.8 38.4 0.5 ND1 A:HIS115 4.0 32.6 1.0 O8 A:PW9307 4.0 38.4 0.5 W2 A:PW9307 4.0 38.4 0.5 CG A:HIS115 4.1 24.1 1.0 ND1 B:HIS31 4.1 24.4 1.0 CG B:HIS31 4.1 26.4 1.0 O9 A:PW9307 4.3 38.4 0.5 CG2 B:THR56 4.4 27.3 1.0 O1 A:PW9307 4.6 38.4 0.5 O B:HOH519 4.6 23.9 1.0 O14 A:PW9307 4.7 38.4 0.5 O7 A:PW9307 4.7 38.4 0.5 CG2 A:THR140 4.8 27.6 1.0 CB B:THR56 4.8 25.8 1.0

Copper binding site 2 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu302 b:26.9 occ:0.96 NE2 B:HIS241 2.0 32.5 1.0 NE2 A:HIS157 2.0 29.4 1.0 O13E A:PW9307 2.4 38.4 0.5 O B:HOH580 2.5 30.2 0.7 CE1 B:HIS241 2.9 37.1 1.0 CE1 A:HIS157 2.9 34.8 1.0 CD2 A:HIS157 2.9 25.1 1.0 O12 A:PW9307 3.0 38.4 0.5 CD2 B:HIS241 3.0 30.7 1.0 O A:HOH459 3.0 42.7 1.0 O8 A:PW9307 3.8 38.4 0.5 W5E A:PW9307 3.9 38.4 0.5 O20 A:PW9307 3.9 38.4 0.5 ND1 A:HIS157 4.0 35.5 1.0 CG A:HIS157 4.0 23.3 1.0 ND1 B:HIS241 4.0 34.0 1.0 CG B:HIS241 4.1 33.9 1.0 W1 A:PW9307 4.1 38.4 0.5 O23E A:PW9307 4.3 38.4 0.5 O9 A:PW9307 4.5 38.4 0.5 O B:HOH511 4.6 27.5 1.0 CG2 B:THR14 4.6 35.8 1.0 CG2 A:THR182 4.6 37.9 1.0 O A:HOH414 4.7 30.2 0.8 O10 A:PW9307 4.7 38.4 0.5 O2E A:PW9307 4.7 38.4 0.5 CB B:THR14 4.8 29.6 1.0

Copper binding site 3 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu303 b:33.1 occ:1.00 NE2 A:HIS199 2.0 39.4 1.0 NE2 B:HIS199 2.1 34.0 1.0 O A:HOH453 2.4 32.9 0.9 O11E A:PW9307 2.5 38.4 0.5 CE1 A:HIS199 2.8 44.2 1.0 O13E A:PW9307 2.8 38.4 0.5 CD2 A:HIS199 2.9 39.2 1.0 CD2 B:HIS199 2.9 32.5 1.0 CE1 B:HIS199 3.2 36.0 1.0 O20 A:PW9307 3.6 38.4 0.5 ND1 A:HIS199 3.8 43.2 1.0 W3E A:PW9307 3.9 38.4 0.5 O15E A:PW9307 3.9 38.4 0.5 CG A:HIS199 3.9 35.3 1.0 W5E A:PW9307 4.0 38.4 0.5 CG B:HIS199 4.1 33.8 1.0 ND1 B:HIS199 4.2 37.2 1.0 O17E A:PW9307 4.3 38.4 0.5 O23E A:PW9307 4.5 38.4 0.5 O B:HOH520 4.7 29.4 0.9 O12 A:PW9307 4.7 38.4 0.5 CG2 B:THR224 4.7 42.5 1.0 O2E A:PW9307 4.8 38.4 0.5 CG2 A:THR224 4.8 34.5 1.0 O1E A:PW9307 4.9 38.4 0.5 CB B:THR224 4.9 38.9 1.0 OG1 A:THR224 5.0 32.2 1.0

Copper binding site 4 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 4 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu304 b:31.1 occ:0.99 NE2 A:HIS241 2.0 31.4 1.0 NE2 B:HIS157 2.0 27.2 1.0 O12E A:PW9307 2.5 38.4 0.5 O A:HOH504 2.6 30.1 0.8 CE1 A:HIS241 2.6 35.1 1.0 O11E A:PW9307 2.9 38.4 0.5 CE1 B:HIS157 2.9 35.1 1.0 CD2 B:HIS157 3.1 27.2 1.0 CD2 A:HIS241 3.1 38.9 1.0 O15E A:PW9307 3.5 38.4 0.5 ND1 A:HIS241 3.7 35.0 1.0 W1E A:PW9307 3.9 38.4 0.5 CG A:HIS241 4.0 33.0 1.0 W3E A:PW9307 4.0 38.4 0.5 ND1 B:HIS157 4.0 32.8 1.0 O9E A:PW9307 4.1 38.4 0.5 CG B:HIS157 4.1 34.0 1.0 CG2 B:THR182 4.2 43.0 1.0 O20E A:PW9307 4.5 38.4 0.5 O17E A:PW9307 4.5 38.4 0.5 CB B:THR182 4.6 40.8 1.0 CG2 A:THR14 4.7 36.8 1.0 O A:HOH417 4.7 32.9 0.9 O13E A:PW9307 4.7 38.4 0.5 O1E A:PW9307 4.9 38.4 0.5 O8E A:PW9307 4.9 38.4 0.5

Copper binding site 5 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 5 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu305 b:26.4 occ:1.00 NE2 B:HIS115 2.0 25.6 1.0 NE2 A:HIS31 2.0 23.3 1.0 O14 A:PW9307 2.6 38.4 0.5 O A:HOH544 2.7 29.3 0.9 CE1 A:HIS31 2.9 25.1 1.0 CE1 B:HIS115 2.9 29.6 1.0 CD2 A:HIS31 3.0 26.2 1.0 O12E A:PW9307 3.0 38.4 0.5 CD2 B:HIS115 3.1 26.9 1.0 O9E A:PW9307 3.9 38.4 0.5 ND1 A:HIS31 3.9 27.1 1.0 W4 A:PW9307 4.0 38.4 0.5 CG A:HIS31 4.0 21.1 1.0 ND1 B:HIS115 4.0 29.4 1.0 CG B:HIS115 4.1 25.2 1.0 O18E A:PW9307 4.1 38.4 0.5 W1E A:PW9307 4.2 38.4 0.5 CG2 B:THR140 4.2 34.9 1.0 O B:HOH525 4.3 30.3 0.9 O2 A:PW9307 4.4 38.4 0.5 CB B:THR140 4.7 30.3 1.0 CG2 A:THR56 4.7 22.9 1.0 O11E A:PW9307 4.8 38.4 0.5 O20E A:PW9307 4.8 38.4 0.5 OG1 A:THR56 4.9 22.8 1.0 O8E A:PW9307 5.0 38.4 0.5

Copper binding site 6 out of 6 in the The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 6 of The Hybrid Cage Formed Between PIZZA6-S and Cu(II)-Substituted Trilacunary Keggin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu306 b:22.6 occ:1.00 NE2 B:HIS73 2.0 19.8 1.0 NE2 A:HIS73 2.1 24.3 1.0 O A:HOH537 2.5 27.8 0.7 O10 A:PW9307 2.5 38.4 0.5 CE1 A:HIS73 2.9 28.6 1.0 CD2 B:HIS73 3.0 27.4 1.0 O14 A:PW9307 3.0 38.4 0.5 CD2 A:HIS73 3.1 26.5 1.0 CE1 B:HIS73 3.1 28.5 1.0 O3 A:PW9307 3.6 38.4 0.5 W2 A:PW9307 3.9 38.4 0.5 O18E A:PW9307 3.9 38.4 0.5 ND1 A:HIS73 4.0 26.2 1.0 CG A:HIS73 4.1 22.7 1.0 CG B:HIS73 4.1 28.3 1.0 W4 A:PW9307 4.1 38.4 0.5 ND1 B:HIS73 4.2 28.4 1.0 CG2 B:THR98 4.3 24.9 1.0 O A:HOH431 4.4 24.9 0.5 O1 A:PW9307 4.4 38.4 0.5 O B:HOH534 4.5 26.4 1.0 O2 A:PW9307 4.5 38.4 0.5 O7 A:PW9307 4.6 38.4 0.5 CB B:THR98 4.7 24.5 1.0 CG2 A:THR98 4.7 24.6 1.0 O12E A:PW9307 4.9 38.4 0.5 OG1 A:THR98 4.9 21.6 1.0

L.Vandebroek, H.Noguchi, A.Anyushin, L.Van Meervelt, A.R.D.Voet, T.N.Parac-Vogt. Hierarchical Self-Assembly of A Supramolecular Protein-Metal Cage Encapsulating A Polyoxometalate Guest Cryst.Growth Des. 2022.
ISSN: ESSN 1528-7505
DOI: 10.1021/ACS.CGD.1C01138