Sodium in PDB 6su0: Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril

The structure of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril, PDB code: 6su0 was solved by F.Guagnini, S.Engilberge, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.32 / 1.98
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.638, 94.534, 149.649, 90.00, 90.06, 90.00
R / Rfree (%)	24.7 / 31.1

The binding sites of Sodium atom in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril (pdb code 6su0). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 6 binding sites of Sodium where determined in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril, PDB code: 6su0:
Jump to Sodium binding site number: 1; 2; 3; 4; 5; 6;

Sodium binding site 1 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ A:Na201 b:24.1 occ:1.00 O03 K:QQ7201 2.9 14.2 1.0 O05 K:QQ7201 3.1 13.7 1.0 C13 K:QQ7201 3.7 23.9 1.0 C11 K:QQ7201 3.8 17.3 1.0 C16 K:QQ7201 4.1 13.3 1.0 N07 K:QQ7201 4.2 21.7 1.0 N10 K:QQ7201 4.4 12.8 1.0 O K:HOH315 4.7 26.8 1.0 O K:HOH301 4.8 26.9 1.0

Sodium binding site 2 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ C:Na201 b:20.7 occ:1.00 O12 J:QQ7201 3.0 16.5 1.0 O09 J:QQ7201 3.2 12.8 1.0 C26 J:QQ7201 4.0 24.0 1.0 C29 J:QQ7201 4.0 13.7 1.0 O J:HOH319 4.0 30.0 1.0 C25 J:QQ7201 4.2 16.4 1.0 O J:HOH327 4.4 31.0 1.0 N21 J:QQ7201 4.5 21.5 1.0 N19 J:QQ7201 4.6 17.9 1.0

Sodium binding site 3 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ C:Na202 b:19.7 occ:1.00 O09 C:QQ7204 2.9 14.5 1.0 O08 C:QQ7204 3.2 11.7 1.0 C40 C:QQ7204 3.7 28.5 1.0 C25 C:QQ7204 3.9 17.0 1.0 O C:HOH329 4.0 46.6 1.0 O C:HOH324 4.1 32.4 1.0 C20 C:QQ7204 4.1 17.0 1.0 N18 C:QQ7204 4.2 21.8 1.0 N16 C:QQ7204 4.4 22.7 1.0

Sodium binding site 4 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ C:Na203 b:22.8 occ:1.00 O04 C:QQ7204 2.9 15.2 1.0 O01 C:QQ7204 3.1 14.1 1.0 C03 C:QQ7204 3.7 32.4 1.0 C10 C:QQ7204 3.8 19.8 1.0 C05 C:QQ7204 4.1 13.9 1.0 N05 C:QQ7204 4.2 27.9 1.0 N03 C:QQ7204 4.4 21.0 1.0 O C:HOH324 4.7 32.4 1.0 O C:HOH307 4.8 23.4 1.0

Sodium binding site 5 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 5 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ D:Na201 b:52.4 occ:1.00 O N:HOH309 2.9 46.8 1.0 O02 N:QQ7201 3.0 44.1 1.0 O03 N:QQ7201 3.0 42.8 1.0 O N:HOH304 3.4 46.5 1.0 C11 N:QQ7201 4.0 43.3 1.0 C08 N:QQ7201 4.1 41.2 1.0 C06 N:QQ7201 4.1 41.6 1.0 N06 N:QQ7201 4.5 41.3 1.0 N04 N:QQ7201 4.6 43.8 1.0

Sodium binding site 6 out of 6 in the Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 6 of Crystal Structure of Dimethylated Rslex in Complex with Cucurbit[7]Uril within 5.0Å range: probe atom residue distance (Å) B Occ F:Na201 b:75.1 occ:1.00 O O:QQ7202 2.2 44.4 1.0 O12 O:QQ7202 3.2 46.7 1.0 C35 O:QQ7202 3.4 49.0 1.0 C33 O:QQ7202 4.0 55.0 1.0 O O:HOH308 4.1 47.8 1.0 N25 O:QQ7202 4.1 52.1 1.0 C29 O:QQ7202 4.2 51.7 1.0 O06 O:QQ7202 4.4 43.3 1.0 N O:QQ7202 4.5 43.9 1.0 N24 O:QQ7202 4.6 55.1 1.0 C41 O:QQ7202 4.8 47.8 1.0

F.Guagnini, S.Engilberge, K.O.Ramberg, J.Perez, P.B.Crowley. Engineered Assembly of A Protein-Cucurbituril Biohybrid. Chem.Commun.(Camb.) V. 56 360 2020.
ISSN: ESSN 1364-548X
PubMed: 31825399
DOI: 10.1039/C9CC07198A