Potassium 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:

Copper	(Cu)	6 atoms
Tungsten	(W)	36 atoms

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

Potassium 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 Potassium with other atoms in the K 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:K308 b:45.7 occ:1.00 O13 A:PW9307 2.6 38.4 0.5 O5 A:PW9307 2.8 38.4 0.5 CB A:SER16 3.6 26.5 1.0 K A:K313 3.6 52.2 1.0 ND1 A:HIS241 3.7 35.0 1.0 CA A:SER16 3.7 24.7 1.0 K A:K309 3.9 40.7 1.0 CB A:SER226 3.9 24.8 1.0 O23 A:PW9307 4.0 38.4 0.5 O23 A:PW9307 4.0 38.4 0.5 W6 A:PW9307 4.1 38.4 0.5 W5 A:PW9307 4.1 38.4 0.5 CE1 A:HIS241 4.2 35.1 1.0 ND1 A:HIS31 4.2 27.1 1.0 O A:PRO15 4.3 24.6 1.0 O17E A:PW9307 4.3 38.4 0.5 CG2 A:THR14 4.4 36.8 1.0 OG A:SER226 4.5 27.4 1.0 O20E A:PW9307 4.5 38.4 0.5 N A:SER16 4.6 21.9 1.0 CG A:HIS241 4.6 33.0 1.0 O A:SER16 4.6 29.6 1.0 C A:SER16 4.7 24.9 1.0 C A:PRO15 4.8 22.7 1.0 O15 A:PW9307 4.9 38.4 0.5 OG A:SER16 5.0 26.0 1.0

Potassium 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 Potassium with other atoms in the K 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:K309 b:40.7 occ:1.00 O5 A:PW9307 2.7 38.4 0.5 O5 A:PW9307 3.1 38.4 0.5 ND1 A:HIS199 3.3 43.2 1.0 CB A:SER226 3.6 24.8 1.0 CE1 A:HIS199 3.7 44.2 1.0 O17 A:PW9307 3.8 38.4 0.5 O23 A:PW9307 3.8 38.4 0.5 W6 A:PW9307 3.8 38.4 0.5 K A:K308 3.9 45.7 1.0 CA A:SER226 3.9 25.2 1.0 K A:K310 4.0 56.1 1.0 O23E A:PW9307 4.1 38.4 0.5 W6 A:PW9307 4.1 38.4 0.5 CG2 A:THR224 4.1 34.5 1.0 CB A:SER184 4.2 25.7 1.0 ND1 A:HIS241 4.2 35.0 1.0 O17E A:PW9307 4.3 38.4 0.5 O A:PRO225 4.3 28.9 1.0 CG A:HIS199 4.4 35.3 1.0 OG A:SER184 4.7 25.5 1.0 N A:SER226 4.7 21.7 1.0 NE2 A:HIS199 4.8 39.4 1.0 C A:PRO225 4.8 23.2 1.0 O13 A:PW9307 4.9 38.4 0.5 OG A:SER226 5.0 27.4 1.0 O A:SER226 5.0 34.5 1.0 C A:SER226 5.0 26.8 1.0 CB A:HIS199 5.0 34.0 1.0

Potassium 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 Potassium with other atoms in the K 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:K310 b:56.1 occ:1.00 O5 A:PW9307 2.7 38.4 0.5 O11 A:PW9307 2.8 38.4 0.5 CB A:SER184 3.3 25.7 1.0 ND1 A:HIS157 3.4 35.5 1.0 CA A:SER184 3.6 25.7 1.0 K A:K311 3.8 51.2 1.0 CE1 A:HIS157 3.9 34.8 1.0 O17 A:PW9307 3.9 38.4 0.5 CB A:SER142 3.9 24.1 1.0 K A:K309 4.0 40.7 1.0 O17 A:PW9307 4.0 38.4 0.5 W3 A:PW9307 4.0 38.4 0.5 W6 A:PW9307 4.0 38.4 0.5 O A:PRO183 4.3 26.3 1.0 ND1 A:HIS199 4.3 43.2 1.0 OG A:SER142 4.4 26.8 1.0 O9 A:PW9307 4.4 38.4 0.5 N A:SER184 4.5 26.3 1.0 CG A:HIS157 4.6 23.3 1.0 C A:SER184 4.6 26.5 1.0 O23E A:PW9307 4.6 38.4 0.5 O A:SER184 4.6 39.5 1.0 OG A:SER184 4.7 25.5 1.0 CG2 A:THR182 4.7 37.9 1.0 C A:PRO183 4.8 27.0 1.0

Potassium 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 Potassium with other atoms in the K 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:K311 b:51.2 occ:1.00 O11 A:PW9307 2.7 38.4 0.5 O11 A:PW9307 2.8 38.4 0.5 K A:K312 2.8 56.4 1.0 O15 A:PW9307 3.3 38.4 0.5 ND1 A:HIS115 3.6 32.6 1.0 O17 A:PW9307 3.6 38.4 0.5 CB A:SER142 3.7 24.1 1.0 CB A:SER100 3.7 19.3 1.0 K A:K310 3.8 56.1 1.0 W3 A:PW9307 3.8 38.4 0.5 W3 A:PW9307 3.9 38.4 0.5 CA A:SER142 4.0 18.2 1.0 CE1 A:HIS115 4.1 34.4 1.0 O1 A:PW9307 4.4 38.4 0.5 OG A:SER100 4.5 21.9 1.0 O9 A:PW9307 4.5 38.4 0.5 O A:SER142 4.6 24.6 1.0 O15 A:PW9307 4.6 38.4 0.5 O17 A:PW9307 4.7 38.4 0.5 O13 A:PW9307 4.7 38.4 0.5 CG A:HIS115 4.7 24.1 1.0 ND1 A:HIS157 4.7 35.5 1.0 O5 A:PW9307 4.8 38.4 0.5 C A:SER142 4.9 22.3 1.0 O A:PRO141 4.9 21.4 1.0 W5 A:PW9307 4.9 38.4 0.5 CA A:SER100 5.0 16.4 1.0

Potassium 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 Potassium with other atoms in the K 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:K312 b:56.4 occ:1.00 O11 A:PW9307 2.8 38.4 0.5 O13 A:PW9307 2.8 38.4 0.5 K A:K311 2.8 51.2 1.0 O15 A:PW9307 3.4 38.4 0.5 K A:K313 3.4 52.2 1.0 CB A:SER100 3.5 19.3 1.0 O15 A:PW9307 3.6 38.4 0.5 CA A:SER100 3.9 16.4 1.0 W5 A:PW9307 3.9 38.4 0.5 W3 A:PW9307 4.0 38.4 0.5 CB A:SER58 4.0 21.1 1.0 ND1 A:HIS73 4.3 26.2 1.0 O23 A:PW9307 4.4 38.4 0.5 O A:SER100 4.4 23.2 1.0 O17 A:PW9307 4.6 38.4 0.5 C A:SER100 4.7 19.0 1.0 OG A:SER58 4.7 19.5 1.0 ND1 A:HIS115 4.7 32.6 1.0 O2 A:PW9307 4.7 38.4 0.5 O11 A:PW9307 4.8 38.4 0.5 O1 A:PW9307 4.8 38.4 0.5 O A:PRO99 4.8 21.9 1.0 CE1 A:HIS73 4.8 28.6 1.0 OG A:SER100 4.9 21.9 1.0 N A:SER100 4.9 17.4 1.0 O13 A:PW9307 5.0 38.4 0.5

Potassium 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 Potassium with other atoms in the K 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:K313 b:52.2 occ:1.00 O13 A:PW9307 2.7 38.4 0.5 O13 A:PW9307 2.8 38.4 0.5 O15 A:PW9307 3.4 38.4 0.5 O23 A:PW9307 3.4 38.4 0.5 K A:K312 3.4 56.4 1.0 ND1 A:HIS31 3.5 27.1 1.0 CB A:SER58 3.6 21.1 1.0 K A:K308 3.6 45.7 1.0 W5 A:PW9307 3.9 38.4 0.5 W5 A:PW9307 3.9 38.4 0.5 CA A:SER58 3.9 22.1 1.0 CE1 A:HIS31 3.9 25.1 1.0 CB A:SER16 4.1 26.5 1.0 O20E A:PW9307 4.2 38.4 0.5 ND1 A:HIS73 4.3 26.2 1.0 O2 A:PW9307 4.3 38.4 0.5 CG2 A:THR56 4.5 22.9 1.0 CG A:HIS31 4.6 21.1 1.0 O15 A:PW9307 4.7 38.4 0.5 O A:SER58 4.7 33.5 1.0 O A:PRO57 4.7 21.0 1.0 O5 A:PW9307 4.7 38.4 0.5 O23 A:PW9307 4.8 38.4 0.5 C A:SER58 4.9 26.1 1.0 N A:SER58 4.9 15.5 1.0 OG A:SER16 4.9 26.0 1.0 OG A:SER58 4.9 19.5 1.0 O11 A:PW9307 5.0 38.4 0.5

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