Sodium in PDB 6yzs: Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II

All present enzymatic activity of Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II:
4.2.1.1;

The structure of Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II, PDB code: 6yzs was solved by M.Kugler, J.Brynda, K.Pospisilova, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.74 / 1.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.045, 41.301, 72.024, 90.00, 104.31, 90.00
R / Rfree (%)	13.8 / 17.2

The structure of Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Sodium atom in the Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II (pdb code 6yzs). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II, PDB code: 6yzs:

Sodium binding site 1 out of 1 in the Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Carborane Closo-Pentyl-Sulfonamide in Complex with Ca II within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:33.3 occ:1.00 O A:HOH480 2.3 19.9 0.5 O A:HOH681 2.5 36.3 1.0 OD2 A:ASP32 2.7 13.4 1.0 OD1 A:ASP34 2.9 18.7 0.5 O A:HOH514 3.3 31.1 1.0 O A:HOH438 3.6 21.9 1.0 CA A:ASP110 3.6 11.9 1.0 CG A:ASP32 3.8 11.2 1.0 CG A:ASP34 3.9 16.7 0.5 CG A:LYS111 3.9 16.8 1.0 C A:ASP110 3.9 11.8 1.0 O A:HOH629 3.9 34.4 1.0 CB A:ASP34 4.1 15.0 0.5 N A:LYS111 4.1 11.1 1.0 OD1 A:ASP110 4.1 14.4 1.0 CB A:ASP34 4.2 14.8 0.5 OD2 A:ASP34 4.3 17.5 0.5 CG A:ASP34 4.3 16.2 0.5 OD1 A:ASP32 4.3 10.9 1.0 CE A:LYS111 4.3 23.7 1.0 CA A:ASP34 4.3 12.7 0.5 CA A:ASP34 4.3 12.7 0.5 CD A:LYS111 4.4 18.8 1.0 O A:HOH567 4.4 17.0 0.5 N A:ASP110 4.5 10.8 1.0 CB A:ASP110 4.5 13.2 1.0 O A:ASP110 4.6 12.0 1.0 CG A:ASP110 4.8 13.7 1.0 N A:ASP34 4.9 11.9 1.0 CB A:LYS111 4.9 12.7 1.0 OD1 A:ASP34 4.9 17.3 0.5 O A:ILE33 5.0 11.3 1.0

M.Kugler, J.Holub, J.Brynda, K.Pospisilova, S.E.Anwar, D.Bavol, M.Havranek, V.Kral, M.Fabry, B.Gruner, P.Rezacova. The Structural Basis For the Selectivity of Sulfonamido Dicarbaboranes Toward Cancer-Associated Carbonic Anhydrase IX. J Enzyme Inhib Med Chem V. 35 1800 2020.
ISSN: ESSN 1475-6374
PubMed: 32962427
DOI: 10.1080/14756366.2020.1816996