Zinc in PDB 3m2y: Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor

All present enzymatic activity of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor:
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor, PDB code: 3m2y was solved by J.Schulze Wischeler, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.400, 41.400, 72.200, 90.00, 104.60, 90.00
R / Rfree (%)	12.7 / 16.1

The structure of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor also contains other interesting chemical elements:

Mercury

(Hg)

1 atom

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor (pdb code 3m2y). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor, PDB code: 3m2y:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:6.1 occ:1.00 N2 A:BE0504 2.0 8.6 1.0 NE2 A:HIS94 2.0 6.2 1.0 NE2 A:HIS96 2.0 5.4 1.0 ND1 A:HIS119 2.0 5.1 1.0 CE1 A:HIS119 2.9 5.1 1.0 CD2 A:HIS94 3.0 6.2 1.0 CD2 A:HIS96 3.0 5.8 1.0 CE1 A:HIS96 3.0 6.3 1.0 CE1 A:HIS94 3.0 6.6 1.0 S1 A:BE0504 3.0 9.2 1.0 O1 A:BE0504 3.1 9.8 1.0 CG A:HIS119 3.1 5.2 1.0 CB A:HIS119 3.5 5.4 1.0 OG1 A:THR199 3.8 6.4 1.0 N1 A:BE0504 3.9 10.8 1.0 OE1 A:GLU106 4.0 6.6 1.0 NE2 A:HIS119 4.1 6.0 1.0 ND1 A:HIS94 4.1 6.4 1.0 CG A:HIS94 4.1 6.0 1.0 O2 A:BE0504 4.1 10.0 1.0 ND1 A:HIS96 4.2 7.7 1.0 CG A:HIS96 4.2 5.9 1.0 CD2 A:HIS119 4.2 4.9 1.0 CB2 A:BE0504 4.7 14.0 1.0 CD A:GLU106 4.9 6.1 1.0

Zinc binding site 2 out of 2 in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:11.0 occ:0.38 NE2 A:HIS64 1.4 12.5 0.6 CD2 A:HIS64 1.4 13.4 0.6 CG A:HIS64 2.1 12.2 0.6 CE1 A:HIS64 2.1 13.3 0.6 ND1 A:HIS64 2.5 12.8 0.6 O A:ASN62 2.9 9.8 1.0 CB A:HIS64 3.4 10.8 1.0 N A:HIS64 3.5 8.4 1.0 C A:GLY63 3.6 8.5 1.0 C A:ASN62 3.9 8.4 1.0 O A:GLY63 4.0 10.3 1.0 CA A:HIS64 4.0 9.6 1.0 CA A:GLY63 4.0 9.3 1.0 NE2 A:HIS4 4.2 39.6 1.0 OD1 A:ASN62 4.3 8.8 1.0 CZ2 A:TRP5 4.4 11.9 1.0 N A:GLY63 4.4 8.8 1.0 CD2 A:HIS4 4.6 36.5 1.0 CH2 A:TRP5 4.7 10.7 1.0 O A:HOH1258 4.7 16.0 1.0 CG A:ASN62 4.7 8.6 1.0 CE2 A:TRP5 4.9 11.4 1.0 CB A:ASN62 5.0 8.4 1.0

J.Schulze Wischeler, N.U.Sandner, M.Haake, C.Supuran, A.Heine, G.Klebe. Structural Investigation and Inhibitor Stuies on Carbonic Anhydrase II To Be Published.