Zinc in PDB 8em3: Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2

All present enzymatic activity of Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2:
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2, PDB code: 8em3 was solved by J.Combs, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.10 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.564, 41.601, 72.466, 90, 104.39, 90
R / Rfree (%)	15.3 / 18.4

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2 (pdb code 8em3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2, PDB code: 8em3:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with the Diaryl Urea Molecule J2


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 the Diaryl Urea Molecule J2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:11.8 occ:1.00 H14 A:WLE301 1.4 15.0 1.0 N3 A:WLE301 1.9 12.5 1.0 NE2 A:HIS94 2.1 11.7 1.0 NE2 A:HIS96 2.1 10.8 1.0 ND1 A:HIS119 2.1 10.3 1.0 H15 A:WLE301 2.4 15.0 1.0 CE1 A:HIS119 3.0 10.1 1.0 O3 A:WLE301 3.0 12.8 1.0 CE1 A:HIS94 3.1 11.0 1.0 CD2 A:HIS94 3.1 14.4 1.0 S1 A:WLE301 3.1 13.0 1.0 CD2 A:HIS96 3.1 9.5 1.0 CE1 A:HIS96 3.1 11.6 1.0 HE1 A:HIS119 3.1 12.1 1.0 CG A:HIS119 3.2 11.4 1.0 HB2 A:HIS119 3.2 14.2 1.0 HD2 A:HIS96 3.2 11.4 1.0 HD2 A:HIS94 3.2 17.2 1.0 HE1 A:HIS94 3.2 13.2 1.0 HE1 A:HIS96 3.3 13.8 1.0 HG1 A:THR199 3.6 14.1 1.0 CB A:HIS119 3.6 11.8 1.0 HB3 A:HIS119 3.7 14.2 1.0 O A:HOH536 3.7 20.7 1.0 OG1 A:THR199 3.9 11.8 1.0 OE1 A:GLU106 4.0 13.0 1.0 O4 A:WLE301 4.1 12.3 1.0 ND1 A:HIS94 4.2 10.9 1.0 NE2 A:HIS119 4.2 12.2 1.0 CG A:HIS94 4.2 11.1 1.0 HH2 A:TRP209 4.2 14.4 1.0 ND1 A:HIS96 4.2 11.2 1.0 CG A:HIS96 4.2 10.2 1.0 C14 A:WLE301 4.2 11.9 1.0 CD2 A:HIS119 4.3 9.9 1.0 H13 A:WLE301 4.8 14.4 1.0 C13 A:WLE301 4.9 12.0 1.0 CD A:GLU106 4.9 14.9 1.0 HE2 A:HIS119 4.9 14.7 1.0 HD1 A:HIS94 4.9 13.0 1.0 H10 A:WLE301 5.0 17.9 1.0 HG11 A:VAL143 5.0 15.9 1.0

J.Debnath, D.Keshamasetthy, J.Combs, K.Leon, R.Mckenna. Prospective Diaryl Urea: Prevent Growth of Breast Cancer Cells By Inhibition and Down-Regulation of Carbonic Anhydrase IX. To Be Published.