Zinc in PDB 7rre: Carbonic Anhydrase II in Complex with Beta-Galactose-2C

All present enzymatic activity of Carbonic Anhydrase II in Complex with Beta-Galactose-2C:
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with Beta-Galactose-2C, PDB code: 7rre was solved by R.Mckenna, J.E.Combs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.58 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.433, 41.354, 72.038, 90, 104.27, 90
R / Rfree (%)	14.7 / 16.7

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with Beta-Galactose-2C (pdb code 7rre). 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 Beta-Galactose-2C, PDB code: 7rre:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Carbonic Anhydrase II in Complex with Beta-Galactose-2C


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 Beta-Galactose-2C within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn303 b:8.3 occ:1.00 O A:HOH420 1.9 12.5 1.0 NE2 A:HIS94 2.1 6.8 1.0 NE2 A:HIS96 2.1 7.2 1.0 ND1 A:HIS119 2.1 8.0 1.0 CE1 A:HIS119 2.9 6.2 1.0 CD2 A:HIS94 3.0 7.1 1.0 HE1 A:HIS119 3.0 7.4 1.0 CE1 A:HIS96 3.1 8.8 1.0 CE1 A:HIS94 3.1 7.5 1.0 CD2 A:HIS96 3.1 7.5 1.0 HD2 A:HIS94 3.2 8.5 1.0 CG A:HIS119 3.2 6.0 1.0 HD2 A:HIS96 3.2 9.0 1.0 HE1 A:HIS96 3.2 10.5 1.0 HB2 A:HIS119 3.3 7.6 1.0 HE1 A:HIS94 3.3 9.0 1.0 HG1 A:THR199 3.6 9.4 1.0 O A:HOH423 3.6 27.4 1.0 CB A:HIS119 3.6 6.3 1.0 O30 A:6IV301 3.8 22.3 1.0 HB3 A:HIS119 3.8 7.6 1.0 OG1 A:THR199 3.8 7.9 1.0 OE1 A:GLU106 4.0 8.2 1.0 NE2 A:HIS119 4.1 7.5 1.0 CG A:HIS94 4.1 7.6 1.0 ND1 A:HIS94 4.1 7.7 1.0 ND1 A:HIS96 4.2 7.8 1.0 HH2 A:TRP209 4.2 10.0 1.0 CG A:HIS96 4.2 8.3 1.0 N28 A:6IV301 4.2 17.4 1.0 CD2 A:HIS119 4.2 6.4 1.0 C1 A:GOL302 4.4 18.3 1.0 S26 A:6IV301 4.6 19.4 1.0 C27 A:6IV301 4.7 21.6 1.0 HE2 A:HIS119 4.9 8.9 1.0 CD A:GLU106 4.9 8.1 1.0 HD1 A:HIS94 4.9 9.3 1.0 HD1 A:HIS96 5.0 9.4 1.0 O29 A:6IV301 5.0 17.2 1.0

Zinc binding site 2 out of 2 in the Carbonic Anhydrase II in Complex with Beta-Galactose-2C


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 Beta-Galactose-2C within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn304 b:30.5 occ:1.00 H A:HIS4 1.4 34.2 1.0 O A:HOH401 1.8 29.7 1.0 HB3 A:HIS3 2.1 46.1 1.0 N A:HIS4 2.1 28.5 1.0 HD1 A:HIS3 2.3 57.8 1.0 ND1 A:HIS4 2.4 21.3 1.0 ND1 A:HIS3 2.5 48.2 1.0 CB A:HIS3 2.5 38.4 1.0 HA A:HIS3 2.5 52.0 1.0 CG A:HIS3 2.5 46.8 1.0 CA A:HIS3 2.7 43.4 1.0 C A:HIS3 2.7 31.8 1.0 H A:TRP5 3.1 19.4 1.0 CE1 A:HIS4 3.3 20.6 1.0 CA A:HIS4 3.3 25.4 1.0 CG A:HIS4 3.4 21.8 1.0 HE1 A:HIS4 3.4 24.8 1.0 HB2 A:HIS3 3.4 46.1 1.0 CD2 A:HIS3 3.5 51.3 1.0 CE1 A:HIS3 3.5 54.5 1.0 CB A:HIS4 3.7 21.1 1.0 N A:TRP5 3.8 16.1 1.0 HB3 A:HIS4 3.8 25.3 1.0 O A:HIS3 3.9 29.9 1.0 NE2 A:HIS3 4.0 54.8 1.0 HA A:HIS4 4.0 30.6 1.0 HD2 A:HIS3 4.1 61.6 1.0 C A:HIS4 4.1 17.7 1.0 N A:HIS3 4.1 41.4 1.0 HE1 A:HIS3 4.1 65.4 1.0 NE2 A:HIS4 4.4 23.6 1.0 CD2 A:HIS4 4.5 22.8 1.0 HB2 A:HIS4 4.7 25.3 1.0 HD1 A:TRP5 4.7 16.9 1.0 O A:TRP5 4.7 13.9 1.0

J.E.Combs, A.B.Murray, C.L.Lomelino, M.Y.Mboge, S.C.Frost, N.A.Horenstein, R.Mckenna, H.M.Becker. Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in Breast Cancer Via Novel Inhibition with Beta-Galactose 2C To Be Published.