Sodium in PDB 6i3e: Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide

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

The structure of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide, PDB code: 6i3e 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)	41.18 / 1.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.483, 41.487, 71.915, 90.00, 104.22, 90.00
R / Rfree (%)	12.9 / 14.7

The structure of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide 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-Butylbenzenesulfonamide (pdb code 6i3e). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide, PDB code: 6i3e:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide


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-Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:10.7 occ:0.29 OG A:SER73 2.3 16.9 1.0 O A:HOH600 2.4 21.5 1.0 O A:HOH505 2.4 19.3 1.0 HG A:SER73 2.9 20.2 1.0 HB2 A:SER73 3.2 20.0 1.0 CB A:SER73 3.3 16.7 1.0 HG3 A:GLN74 3.4 29.2 0.4 HG3 A:GLN74 3.5 28.9 0.6 HB3 A:SER73 3.8 20.0 1.0 OE1 A:GLN74 4.1 26.0 0.4 O A:SER73 4.3 18.9 1.0 CG A:GLN74 4.3 24.4 0.4 OE1 A:GLN74 4.4 26.0 0.6 C A:SER73 4.4 17.5 1.0 CG A:GLN74 4.4 24.1 0.6 CA A:SER73 4.5 15.9 1.0 OD1 A:ASP71 4.5 14.9 1.0 OD2 A:ASP71 4.5 16.2 1.0 CD A:GLN74 4.6 25.6 0.4 HG2 A:GLN74 4.7 29.2 0.4 CD A:GLN74 4.8 25.2 0.6 HG2 A:GLN74 4.8 28.9 0.6 H A:SER73 4.9 17.6 1.0 CG A:ASP71 4.9 14.1 1.0

Sodium binding site 2 out of 3 in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide


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-Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:10.7 occ:0.29 O A:HOH486 2.4 16.4 1.0 OG A:SER220 2.4 16.3 1.0 O A:HOH547 2.5 16.4 1.0 HG A:SER220 3.0 19.5 1.0 H A:SER220 3.4 13.5 1.0 HB3 A:SER220 3.4 17.9 1.0 CB A:SER220 3.5 14.9 1.0 OE2 A:GLU221 4.0 16.5 1.0 OE1 A:GLU221 4.1 13.3 1.0 N A:SER220 4.1 11.3 1.0 HB2 A:SER220 4.2 17.9 1.0 CA A:SER220 4.4 12.4 1.0 O A:HOH533 4.4 29.6 1.0 CD A:GLU221 4.4 13.9 1.0 HB2 A:SER219 4.5 12.1 1.0 H A:GLU221 4.6 13.4 1.0 O A:HOH511 4.8 37.6 1.0

Sodium binding site 3 out of 3 in the Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na305 b:13.9 occ:0.81 O A:THR37 2.3 11.1 0.5 O A:HOH454 2.3 16.2 1.0 O A:HOH592 2.4 16.3 1.0 O A:THR37 2.4 12.8 0.5 OE1 A:GLN255 2.4 16.5 0.5 O A:HOH582 2.5 19.6 0.5 O A:HOH582 2.5 16.5 0.5 O A:HOH568 2.6 12.7 1.0 HG22 A:THR37 2.7 18.0 0.5 CD A:GLN255 3.3 15.3 0.5 HA A:ALA38 3.4 14.8 0.5 C A:THR37 3.5 12.7 0.5 C A:THR37 3.5 10.9 0.5 HG23 A:THR37 3.5 18.0 0.5 HB3 A:GLN255 3.5 13.2 0.5 CG2 A:THR37 3.5 15.0 0.5 H A:LYS39 3.5 12.7 0.5 HE21 A:GLN255 3.6 16.4 0.5 HA A:ALA38 3.6 11.6 0.5 HE22 A:GLN255 3.6 18.5 0.5 HB A:THR37 3.7 15.6 0.5 HG2 A:GLN255 3.8 14.8 0.5 H A:LYS39 3.8 12.7 0.5 HA A:GLN255 3.8 12.8 0.5 NE2 A:GLN255 3.8 15.4 0.5 HB3 A:GLN255 3.9 14.8 0.5 O A:HOH414 3.9 17.0 1.0 H A:ILE256 3.9 9.9 0.5 HB2 A:LYS39 4.0 12.9 1.0 HG21 A:THR37 4.1 18.0 0.5 CA A:ALA38 4.1 12.3 0.5 H A:ILE256 4.1 9.9 0.5 N A:ALA38 4.1 13.3 0.5 NE2 A:GLN255 4.2 13.7 0.5 HA A:GLN255 4.2 12.0 0.5 O A:ILE256 4.2 8.9 1.0 N A:LYS39 4.2 10.5 1.0 CB A:GLN255 4.3 11.0 0.5 CA A:ALA38 4.3 9.7 0.5 N A:ALA38 4.4 9.9 0.5 CG A:GLN255 4.4 12.4 0.5 O A:HOH605 4.4 26.4 1.0 HG1 A:THR37 4.4 16.8 0.5 CB A:GLN255 4.4 12.3 0.5 CA A:THR37 4.4 13.0 0.5 HA A:THR37 4.5 15.6 0.5 CB A:THR37 4.5 13.0 0.5 CG A:GLN255 4.5 13.6 0.5 C A:ALA38 4.5 12.6 0.5 CA A:THR37 4.5 12.7 0.5 CB A:THR37 4.5 13.8 0.5 CA A:GLN255 4.5 10.6 0.5 N A:ILE256 4.6 8.2 1.0 O A:HOH577 4.6 15.7 1.0 HE21 A:GLN255 4.6 18.5 0.5 HE22 A:GLN255 4.6 16.4 0.5 CD A:GLN255 4.6 13.6 0.5 HA A:THR37 4.7 15.2 0.5 CA A:GLN255 4.7 10.0 0.5 CB A:LYS39 4.8 10.8 1.0 HB3 A:LYS39 4.8 12.9 1.0 C A:ALA38 4.8 10.6 0.5 HB A:THR37 4.8 16.5 0.5 H A:ALA38 4.9 16.0 0.5 OG1 A:THR37 4.9 14.0 0.5 C A:GLN255 5.0 9.8 0.5

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