Zinc in PDB 4mdl: Meta Carborane Carbonic Anhydrase Inhibitor

All present enzymatic activity of Meta Carborane Carbonic Anhydrase Inhibitor:
4.2.1.1;

The structure of Meta Carborane Carbonic Anhydrase Inhibitor, PDB code: 4mdl was solved by J.Brynda, P.Rezacova, P.Cigler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.78 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.130, 41.707, 72.013, 90.00, 104.18, 90.00
R / Rfree (%)	15.8 / 18.4

The structure of Meta Carborane Carbonic Anhydrase Inhibitor also contains other interesting chemical elements:

Mercury

(Hg)

1 atom

The binding sites of Zinc atom in the Meta Carborane Carbonic Anhydrase Inhibitor (pdb code 4mdl). 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 Meta Carborane Carbonic Anhydrase Inhibitor, PDB code: 4mdl:

Zinc binding site 1 out of 1 in the Meta Carborane Carbonic Anhydrase Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Meta Carborane Carbonic Anhydrase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:12.8 occ:1.00 N2 A:25Y303 1.8 14.5 1.0 NE2 A:HIS94 2.0 14.2 1.0 NE2 A:HIS96 2.0 13.8 1.0 ND1 A:HIS119 2.1 12.2 1.0 CE1 A:HIS119 2.9 11.1 1.0 CD2 A:HIS94 2.9 14.8 1.0 CE1 A:HIS94 3.0 13.6 1.0 CD2 A:HIS96 3.0 13.1 1.0 CE1 A:HIS96 3.0 12.6 1.0 S1 A:25Y303 3.1 15.3 1.0 O2 A:25Y303 3.1 13.9 1.0 CG A:HIS119 3.2 11.9 1.0 CB A:HIS119 3.6 12.5 1.0 OG1 A:THR199 3.9 13.0 1.0 OE1 A:GLU106 4.0 13.0 1.0 O A:HOH466 4.0 26.6 1.0 ND1 A:HIS94 4.1 14.2 1.0 N1 A:25Y303 4.1 16.0 1.0 CG A:HIS94 4.1 13.7 1.0 NE2 A:HIS119 4.1 11.6 1.0 O1 A:25Y303 4.1 14.3 1.0 ND1 A:HIS96 4.2 13.8 1.0 CG A:HIS96 4.2 13.5 1.0 CD2 A:HIS119 4.2 11.8 1.0 C3 A:25Y303 4.3 16.4 1.0 CD A:GLU106 5.0 13.4 1.0

J.Brynda, P.Mader, V.Sicha, M.Fabry, K.Poncova, M.Bakardiev, B.Gruner, P.Cigler, P.Rezacova. Carborane-Based Carbonic Anhydrase Inhibitors. Angew.Chem.Int.Ed.Engl. V. 52 13760 2013.
ISSN: ISSN 1433-7851
PubMed: 24307504
DOI: 10.1002/ANIE.201307583