Zinc in PDB 6yoi: Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic

All present enzymatic activity of Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic:
4.2.1.1;

The structure of Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic, PDB code: 6yoi was solved by M.Kugler, J.Brynda, K.Pospisilova, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.56 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.771, 41.110, 72.214, 90.00, 103.85, 90.00
R / Rfree (%)	13.4 / 15.5

The binding sites of Zinc atom in the Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic (pdb code 6yoi). 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 Di-Propyl-Sulfonamide in Complex with Ca IX Mimic, PDB code: 6yoi:

Zinc binding site 1 out of 1 in the Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Meta-Carborane Di-Propyl-Sulfonamide in Complex with Ca IX Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.2 occ:1.00 N36 A:P7H302 2.0 9.2 1.0 NE2 A:HIS94 2.0 8.4 1.0 NE2 A:HIS96 2.0 8.9 1.0 ND1 A:HIS119 2.1 7.8 1.0 CE1 A:HIS119 2.9 8.1 1.0 CD2 A:HIS94 3.0 8.1 1.0 CE1 A:HIS94 3.0 9.6 1.0 CE1 A:HIS96 3.0 9.3 1.0 CD2 A:HIS96 3.0 8.5 1.0 S31 A:P7H302 3.1 10.3 1.0 O35 A:P7H302 3.1 9.8 1.0 CG A:HIS119 3.2 7.9 1.0 CB A:HIS119 3.6 7.9 1.0 OG1 A:THR198 3.9 8.8 1.0 OE1 A:GLU106 4.0 9.3 1.0 C28 A:P7H302 4.1 17.4 1.0 NE2 A:HIS119 4.1 9.0 1.0 ND1 A:HIS94 4.1 9.9 1.0 ND1 A:HIS96 4.1 9.3 1.0 CG A:HIS94 4.2 9.0 1.0 O34 A:P7H302 4.2 13.7 1.0 CG A:HIS96 4.2 8.8 1.0 CD2 A:HIS119 4.2 8.3 1.0 C27 A:P7H302 4.6 21.1 1.0 CD A:GLU106 4.9 8.7 1.0

J.Nekvinda, M.Kugler, J.Holub, S.El Anwar, J.Brynda, K.Pospisilova, Z.Ruzickova, P.Rezacova, B.Gruner. Direct Introduction of An Alkylsulfonamido Group on C-Sites of Isomeric Dicarba-Closo-Dodecaboranes: the Influence of Stereochemistry on Inhibitory Activity Against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry 2020.
ISSN: ISSN 0947-6539
PubMed: 32757220
DOI: 10.1002/CHEM.202002809