Sodium in PDB 6sbl: Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide, PDB code: 6sbl was solved by S.Gloeckner, K.Ngo, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.03 / 0.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.339, 41.568, 72.026, 90.00, 104.30, 90.00
R / Rfree (%)	12.1 / 13.7

The structure of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide also contains other interesting chemical elements:

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

The binding sites of Sodium atom in the Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide (pdb code 6sbl). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide, PDB code: 6sbl:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na302 b:13.1 occ:0.48 O A:THR37 2.1 15.2 0.4 O A:THR37 2.4 13.3 0.6 O A:HOH433 2.4 20.2 1.0 OE1 A:GLN255 2.4 14.3 0.4 O A:HOH587 2.5 23.9 0.6 O A:HOH591 2.5 20.8 1.0 HG22 A:THR37 2.5 19.0 0.4 O A:HOH561 2.6 13.1 1.0 HG23 A:THR37 3.2 19.0 0.4 CG2 A:THR37 3.3 15.8 0.4 C A:THR37 3.3 14.3 0.4 CD A:GLN255 3.3 14.1 0.4 HA A:ALA38 3.4 12.9 0.4 C A:THR37 3.4 12.6 0.6 H A:LYS39 3.6 11.8 0.4 HE22 A:GLN255 3.6 17.6 0.4 HB A:THR37 3.7 16.8 0.6 HA A:ALA38 3.7 13.5 0.6 HG2 A:GLN255 3.7 17.9 0.6 HB3 A:GLN255 3.8 15.3 0.6 O A:HOH408 3.9 16.3 1.0 NE2 A:GLN255 3.9 14.7 0.4 HB3 A:GLN255 3.9 14.0 0.4 HA A:GLN255 3.9 12.1 0.4 HG21 A:THR37 3.9 19.0 0.4 H A:ILE256 4.0 9.9 0.6 HB2 A:LYS39 4.0 13.2 0.4 H A:LYS39 4.1 13.6 0.6 HB2 A:LYS39 4.1 12.7 0.6 N A:ALA38 4.1 12.6 0.4 H A:ILE256 4.1 9.9 0.4 HE21 A:GLN255 4.2 22.5 0.6 CA A:ALA38 4.2 10.8 0.4 CA A:THR37 4.2 15.3 0.4 O A:ILE256 4.2 9.3 1.0 HA A:GLN255 4.2 12.9 0.6 N A:LYS39 4.2 9.8 0.4 HA A:THR37 4.2 18.3 0.4 CB A:THR37 4.2 15.7 0.4 CA A:ALA38 4.3 11.3 0.6 N A:ALA38 4.3 11.9 0.6 CG A:GLN255 4.4 14.9 0.6 CB A:THR37 4.4 14.0 0.6 N A:LYS39 4.4 11.4 0.6 CB A:GLN255 4.4 12.7 0.6 NE2 A:GLN255 4.4 18.8 0.6 CB A:GLN255 4.5 11.7 0.4 HB A:THR37 4.5 18.8 0.4 CA A:THR37 4.5 12.2 0.6 CG A:GLN255 4.5 13.0 0.4 C A:ALA38 4.6 12.8 0.6 CD A:GLN255 4.6 17.4 0.6 CA A:GLN255 4.6 10.1 0.4 O A:HOH550 4.6 18.6 1.0 HE21 A:GLN255 4.7 17.6 0.4 N A:ILE256 4.7 8.3 1.0 HB3 A:LYS39 4.7 13.2 0.4 HA A:THR37 4.7 14.6 0.6 CB A:LYS39 4.7 11.0 0.4 OG1 A:THR37 4.7 14.3 0.6 C A:ALA38 4.8 10.3 0.4 CA A:GLN255 4.8 10.8 0.6 HB3 A:LYS39 4.9 12.7 0.6 CB A:LYS39 4.9 10.6 0.6 HE22 A:GLN255 4.9 22.5 0.6 H A:ALA38 4.9 15.1 0.4

Sodium binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:19.7 occ:0.46 O A:HOH594 2.4 32.7 1.0 OG A:SER73 2.4 19.0 0.5 OG A:SER73 2.4 19.8 0.5 HB2 A:SER73 2.4 22.8 0.5 O A:HOH545 2.5 24.6 0.7 CB A:SER73 2.8 19.0 0.5 HB2 A:SER73 2.8 20.9 0.5 HG A:SER73 3.0 22.8 0.5 HG A:SER73 3.1 23.7 0.5 HB3 A:SER73 3.1 22.8 0.5 CB A:SER73 3.1 17.4 0.5 HB3 A:SER73 3.6 20.9 0.5 CA A:SER73 4.2 18.3 0.5 CA A:SER73 4.4 17.3 0.5 C A:SER73 4.5 18.6 0.5 C A:SER73 4.6 18.9 0.5 OD1 A:ASP71 4.6 12.9 0.5 N A:GLN74 4.6 20.9 0.5 OD2 A:ASP71 4.7 12.9 0.5 OD1 A:ASP71 4.7 16.8 0.5 OD2 A:ASP71 4.7 17.6 0.5 H A:SER73 4.7 20.8 0.5 HA A:SER73 4.8 21.9 0.5 CB A:GLN74 4.8 23.2 0.5 O A:SER73 4.9 20.0 0.5 O A:SER73 4.9 19.5 0.5 H A:SER73 5.0 19.2 0.5 HA A:SER73 5.0 20.7 0.5

S.Gloeckner, K.Ngo, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide To Be Published.