Zinc in PDB 4mdg: Closo Carborane Carbonic Anhydrase Inhibitor

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

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

Resolution Low / High (Å)	24.59 / 1.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.100, 41.570, 72.130, 90.00, 104.13, 90.00
R / Rfree (%)	14.4 / 17.9

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

Zinc binding site 1 out of 1 in the Closo 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 Closo Carborane Carbonic Anhydrase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.2 occ:1.00 N2 A:25X302 1.9 8.8 1.0 NE2 A:HIS96 2.0 6.6 1.0 NE2 A:HIS94 2.0 8.5 1.0 ND1 A:HIS119 2.1 6.9 1.0 CE1 A:HIS119 2.9 6.1 1.0 CD2 A:HIS94 3.0 9.9 1.0 CD2 A:HIS96 3.0 7.1 1.0 CE1 A:HIS96 3.0 8.2 1.0 CE1 A:HIS94 3.1 9.0 1.0 S A:25X302 3.1 10.4 1.0 CG A:HIS119 3.2 7.2 1.0 O2 A:25X302 3.2 9.8 1.0 CB A:HIS119 3.6 8.0 1.0 OG1 A:THR199 4.0 8.2 1.0 OE1 A:GLU106 4.0 7.8 1.0 O1 A:25X302 4.1 9.5 1.0 NE2 A:HIS119 4.1 6.1 1.0 ND1 A:HIS96 4.1 8.4 1.0 CG A:HIS96 4.1 6.8 1.0 O A:HOH523 4.2 11.3 0.3 CG A:HIS94 4.2 10.4 1.0 ND1 A:HIS94 4.2 10.4 1.0 N1 A:25X302 4.2 9.8 1.0 CD2 A:HIS119 4.3 7.0 1.0 C3 A:25X302 4.3 11.0 1.0 CD A:GLU106 4.9 8.6 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