Zinc in PDB 7rrf: Carbonic Anhydrase IX-Mimic in Complex with Beta-GALACTOSE_2C

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with Beta-GALACTOSE_2C:
4.2.1.1;

The structure of Carbonic Anhydrase IX-Mimic in Complex with Beta-GALACTOSE_2C, PDB code: 7rrf was solved by J.E.Combs, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.73 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.07, 41.521, 72.21, 90, 103.75, 90
R / Rfree (%)	15.3 / 16.9

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic in Complex with Beta-GALACTOSE_2C (pdb code 7rrf). 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 IX-Mimic in Complex with Beta-GALACTOSE_2C, PDB code: 7rrf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Carbonic Anhydrase IX-Mimic 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 IX-Mimic in Complex with Beta-GALACTOSE_2C within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn303 b:8.2 occ:1.00 N28 A:6IV301 2.0 9.7 1.0 NE2 A:HIS96 2.1 6.7 1.0 ND1 A:HIS119 2.1 6.1 1.0 NE2 A:HIS94 2.1 5.8 1.0 C27 A:6IV301 2.7 25.7 1.0 CE1 A:HIS119 2.9 5.6 1.0 CD2 A:HIS96 3.0 6.5 1.0 CD2 A:HIS94 3.0 7.5 1.0 HE1 A:HIS119 3.0 6.7 1.0 O29 A:6IV301 3.1 26.0 1.0 CE1 A:HIS96 3.1 7.3 1.0 CE1 A:HIS94 3.1 8.1 1.0 S26 A:6IV301 3.1 18.8 1.0 CG A:HIS119 3.2 5.9 1.0 HD2 A:HIS96 3.2 7.8 1.0 HD2 A:HIS94 3.2 9.0 1.0 HB2 A:HIS119 3.2 6.4 1.0 HE1 A:HIS96 3.3 8.8 1.0 HE1 A:HIS94 3.3 9.7 1.0 O30 A:6IV301 3.3 16.4 1.0 HG1 A:THR199 3.4 9.0 1.0 CB A:HIS119 3.6 5.3 1.0 OG1 A:THR199 3.8 7.5 1.0 HB3 A:HIS119 3.8 6.4 1.0 OE1 A:GLU106 4.0 7.7 1.0 C25 A:6IV301 4.0 21.2 1.0 O31 A:6IV301 4.1 13.5 1.0 NE2 A:HIS119 4.1 7.3 1.0 ND1 A:HIS96 4.2 8.4 1.0 ND1 A:HIS94 4.2 8.7 1.0 CG A:HIS96 4.2 6.4 1.0 CG A:HIS94 4.2 7.4 1.0 C21 A:6IV301 4.2 16.9 1.0 CD2 A:HIS119 4.2 6.2 1.0 HH2 A:TRP209 4.3 7.9 1.0 O A:HOH411 4.8 18.9 1.0 HE2 A:HIS119 4.9 8.8 1.0 HG23 A:THR200 4.9 14.3 1.0 CD A:GLU106 4.9 7.5 1.0 HD1 A:HIS96 5.0 10.1 1.0 HD1 A:HIS94 5.0 10.4 1.0

Zinc binding site 2 out of 2 in the Carbonic Anhydrase IX-Mimic 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 IX-Mimic in Complex with Beta-GALACTOSE_2C within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn304 b:37.8 occ:1.00 ND1 A:HIS4 2.3 44.0 1.0 N A:HIS4 2.4 34.7 1.0 HB3 A:HIS4 2.9 44.8 1.0 CG A:HIS4 2.9 30.5 1.0 H A:TRP5 3.0 21.3 1.0 CB A:HIS4 3.1 37.3 1.0 CA A:HIS4 3.1 27.1 1.0 CE1 A:HIS4 3.4 49.1 1.0 N A:TRP5 3.7 17.8 1.0 HE1 A:HIS4 3.7 59.0 1.0 C A:HIS4 3.9 32.4 1.0 HA A:HIS4 4.0 32.6 1.0 HB2 A:HIS4 4.1 44.8 1.0 CD2 A:HIS4 4.1 38.4 1.0 NE2 A:HIS4 4.3 39.1 1.0 HD1 A:TRP5 4.5 16.9 1.0 O A:TRP5 4.8 13.6 1.0 HD2 A:HIS4 4.9 46.1 1.0 CD1 A:TRP5 4.9 14.1 1.0 CA A:TRP5 5.0 12.7 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.