Sodium in PDB 6s9z: Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment

All present enzymatic activity of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment:
4.2.1.1;

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.03 / 0.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.354, 41.280, 72.421, 90.00, 104.65, 90.00
R / Rfree (%)	11.9 / 13.7

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Mercury	(Hg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Sodium atom in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment (pdb code 6s9z). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:25.6 occ:0.75 O A:HOH520 2.3 27.0 0.8 O A:PRO83 2.4 13.6 1.0 O5 A:PG4309 2.4 24.2 0.8 O3 A:PG4309 2.4 25.0 0.8 O2 A:PG4309 2.5 25.7 0.8 O1 A:PG4309 2.6 26.1 0.8 O4 A:PG4309 2.7 24.4 0.8 C8 A:PG4309 3.2 23.6 0.8 C2 A:PG4309 3.3 25.4 0.8 C3 A:PG4309 3.3 24.9 0.8 C5 A:PG4309 3.3 24.4 0.8 C4 A:PG4309 3.4 24.6 0.8 C6 A:PG4309 3.4 24.2 0.8 C7 A:PG4309 3.4 23.8 0.8 C1 A:PG4309 3.4 25.6 0.8 C A:PRO83 3.4 9.8 1.0 HA A:PRO83 3.7 12.7 1.0 HB2 A:PRO83 3.8 13.0 1.0 CA A:PRO83 4.0 10.6 1.0 CB A:PRO83 4.4 10.9 1.0 N A:LEU84 4.5 7.4 1.0 HA A:LEU84 4.5 9.4 1.0 HB3 A:ASP85 4.7 16.0 0.7 HB3 A:PRO83 4.7 13.0 1.0 CA A:LEU84 4.9 7.8 1.0

Sodium binding site 2 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:6.1 occ:0.62 OE1 A:GLN53 2.3 12.4 1.0 O A:HOH550 2.6 8.7 1.0 CD A:GLN53 3.5 12.2 1.0 HB3 A:GLN53 3.9 12.6 1.0 O A:HOH604 4.0 23.1 1.0 HA A:GLN53 4.0 10.1 1.0 HE22 A:GLN53 4.1 17.2 1.0 NE2 A:GLN53 4.3 14.4 1.0 CB A:GLN53 4.5 10.5 1.0 CG A:GLN53 4.5 12.0 1.0 O A:GLN53 4.6 7.6 1.0 CA A:GLN53 4.7 8.4 1.0 HG3 A:GLN53 4.7 14.4 1.0 O A:HOH459 4.8 13.0 1.0

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518