Sodium in PDB 6sbm: Human Carbonic Anhydrase II in Complex with 4-(Pentyloxy) Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-(Pentyloxy) Benzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 4-(Pentyloxy) Benzenesulfonamide, PDB code: 6sbm 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)	39.93 / 0.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.348, 41.603, 71.968, 90.00, 104.24, 90.00
R / Rfree (%)	11.7 / 12.8

The structure of Human Carbonic Anhydrase II in Complex with 4-(Pentyloxy) Benzenesulfonamide 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-(Pentyloxy) Benzenesulfonamide (pdb code 6sbm). 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-(Pentyloxy) Benzenesulfonamide, PDB code: 6sbm:
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-(Pentyloxy) Benzenesulfonamide


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-(Pentyloxy) Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:11.2 occ:0.50 O A:THR37 2.1 13.6 0.4 O A:HOH455 2.4 20.3 1.0 OE1 A:GLN255 2.4 15.3 0.5 O A:THR37 2.4 11.8 0.6 O A:HOH594 2.4 27.9 0.6 HG22 A:THR37 2.5 18.0 0.4 O A:HOH565 2.6 12.6 1.0 C A:THR37 3.3 13.3 0.4 CD A:GLN255 3.4 14.7 0.5 CG2 A:THR37 3.4 15.0 0.4 H A:LYS39 3.5 11.3 0.4 HG23 A:THR37 3.5 18.0 0.4 HA A:ALA38 3.6 13.2 0.6 C A:THR37 3.6 10.9 0.6 HA A:ALA38 3.6 13.4 0.4 HB3 A:GLN255 3.7 13.7 0.6 HB A:THR37 3.7 16.1 0.6 HE22 A:GLN255 3.7 18.7 0.5 HE21 A:GLN255 3.8 19.5 0.6 HG2 A:GLN255 3.8 15.4 0.6 O A:HOH416 3.8 17.8 1.0 HB3 A:GLN255 3.9 14.0 0.5 H A:LYS39 3.9 12.4 0.6 HA A:GLN255 3.9 11.9 0.5 NE2 A:GLN255 3.9 15.6 0.5 H A:ILE256 3.9 9.6 0.6 HB2 A:LYS39 4.0 12.7 0.6 HG21 A:THR37 4.0 18.0 0.4 HA A:THR37 4.1 16.4 0.4 H A:ILE256 4.1 9.6 0.5 CA A:THR37 4.1 13.7 0.4 NE2 A:GLN255 4.2 16.2 0.6 CB A:THR37 4.2 14.4 0.4 HA A:GLN255 4.2 11.4 0.6 O A:ILE256 4.2 8.8 1.0 N A:ALA38 4.2 12.4 0.4 HB2 A:LYS39 4.2 11.4 0.4 N A:LYS39 4.2 9.4 0.4 CA A:ALA38 4.3 11.0 0.6 HB A:THR37 4.3 17.3 0.4 N A:ALA38 4.3 11.6 0.6 N A:LYS39 4.3 10.4 0.6 CA A:ALA38 4.3 11.2 0.4 CG A:GLN255 4.4 12.8 0.6 CB A:GLN255 4.4 11.4 0.6 CB A:THR37 4.4 13.4 0.6 CB A:GLN255 4.4 11.7 0.5 CG A:GLN255 4.5 13.0 0.5 CD A:GLN255 4.5 15.3 0.6 CA A:THR37 4.6 11.8 0.6 CA A:GLN255 4.6 9.9 0.5 O A:HOH591 4.6 32.6 1.0 HE22 A:GLN255 4.6 19.5 0.6 O A:HOH554 4.6 16.9 1.0 N A:ILE256 4.6 8.0 1.0 C A:ALA38 4.7 12.3 0.6 HE21 A:GLN255 4.7 18.7 0.5 HA A:THR37 4.7 14.1 0.6 HB3 A:LYS39 4.8 11.4 0.4 CA A:GLN255 4.8 9.5 0.6 OG1 A:THR37 4.8 13.6 0.6 CB A:LYS39 4.8 10.6 0.6 C A:ALA38 4.8 10.6 0.4 CB A:LYS39 4.9 9.5 0.4 HB3 A:LYS39 4.9 12.7 0.6

Sodium binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-(Pentyloxy) Benzenesulfonamide


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-(Pentyloxy) Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:16.7 occ:0.49 OG A:SER73 2.3 18.2 0.5 OG A:SER73 2.4 20.0 0.5 O A:HOH587 2.4 36.5 1.0 O A:HOH418 2.4 24.1 0.5 HB2 A:SER73 2.7 23.7 0.5 HB2 A:SER73 2.8 21.5 0.5 CB A:SER73 3.0 19.7 0.5 CB A:SER73 3.1 17.9 0.5 HB3 A:SER73 3.3 23.7 0.5 HG3 A:GLN74 3.6 24.7 0.5 HB3 A:SER73 3.7 21.5 0.5 O A:SER73 3.7 19.1 0.5 C A:SER73 4.1 18.3 0.5 CA A:SER73 4.2 17.5 0.5 OE1 A:GLN74 4.3 21.1 0.5 CA A:SER73 4.3 19.1 0.5 CG A:GLN74 4.4 20.6 0.5 HB2 A:GLN74 4.5 24.4 0.5 OD1 A:ASP71 4.5 12.5 0.5 C A:SER73 4.5 20.9 0.5 OD2 A:ASP71 4.6 12.8 0.5 OD1 A:ASP71 4.6 18.1 0.5 CD A:GLN74 4.7 20.6 0.5 O A:SER73 4.8 21.3 0.5 OD2 A:ASP71 4.8 19.3 0.5 H A:SER73 4.8 20.6 0.5 H A:SER73 4.8 19.8 0.5 HA A:SER73 4.9 21.0 0.5 HA A:SER73 4.9 22.9 0.5 N A:GLN74 5.0 18.9 0.5 CB A:GLN74 5.0 20.4 0.5

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