Zinc in PDB 8aae: Caii in Complex with Para-Carboran-Propylsulfonamid

All present enzymatic activity of Caii in Complex with Para-Carboran-Propylsulfonamid:
4.2.1.1;

The structure of Caii in Complex with Para-Carboran-Propylsulfonamid, PDB code: 8aae 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)	40.99 / 1.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.29, 41.67, 72.4, 90, 104.23, 90
R / Rfree (%)	15.4 / 18.3

The binding sites of Zinc atom in the Caii in Complex with Para-Carboran-Propylsulfonamid (pdb code 8aae). 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 Caii in Complex with Para-Carboran-Propylsulfonamid, PDB code: 8aae:

Zinc binding site 1 out of 1 in the Caii in Complex with Para-Carboran-Propylsulfonamid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Caii in Complex with Para-Carboran-Propylsulfonamid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:11.1 occ:1.00 N1 A:P8B302 1.9 11.0 0.3 N1 A:P8B302 1.9 12.4 0.7 NE2 A:HIS94 2.0 11.4 1.0 NE2 A:HIS96 2.1 11.9 1.0 ND1 A:HIS119 2.1 10.2 1.0 CE1 A:HIS119 3.0 10.3 1.0 CD2 A:HIS94 3.0 12.2 1.0 CE1 A:HIS94 3.0 12.1 1.0 CE1 A:HIS96 3.0 11.8 1.0 S1 A:P8B302 3.0 13.9 0.7 S1 A:P8B302 3.1 11.7 0.3 CD2 A:HIS96 3.1 11.1 1.0 O2 A:P8B302 3.1 12.9 0.7 O2 A:P8B302 3.1 11.3 0.3 CG A:HIS119 3.2 10.0 1.0 CB A:HIS119 3.6 11.0 1.0 O A:HOH554 3.7 25.9 0.5 OG1 A:THR198 3.9 11.7 1.0 OE1 A:GLU106 4.0 11.6 1.0 C5 A:P8B302 4.1 15.1 0.7 NE2 A:HIS119 4.1 11.0 1.0 O1 A:P8B302 4.1 12.7 0.3 ND1 A:HIS94 4.1 12.2 1.0 CG A:HIS94 4.2 11.8 1.0 ND1 A:HIS96 4.2 12.8 1.0 CG A:HIS96 4.2 11.3 1.0 C4 A:P8B302 4.2 14.6 0.3 CD2 A:HIS119 4.2 10.1 1.0 O1 A:P8B302 4.2 15.0 0.7 C5 A:P8B302 4.3 13.1 0.3 CD A:GLU106 4.9 11.6 1.0

J.Fanfrlik, J.Brynda, M.Kugler, M.Lepsik, K.Pospisilova, J.Holub, D.Hnyk, J.Nekvinda, B.Gruner, P.Rezacova. B-H⋯ Pi and C-H⋯ Pi Interactions in Protein-Ligand Complexes: Carbonic Anhydrase II Inhibition By Carborane Sulfonamides. Phys Chem Chem Phys V. 25 1728 2023.
ISSN: ESSN 1463-9084
PubMed: 36594655
DOI: 10.1039/D2CP04673C