Zinc in PDB 6yo4: Para-Carborane Propyl-Sulfonamide in Complex with Ca IX Mimic

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

The structure of Para-Carborane Propyl-Sulfonamide in Complex with Ca IX Mimic, PDB code: 6yo4 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)	40.77 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.996, 41.180, 72.440, 90.00, 103.90, 90.00
R / Rfree (%)	19.3 / 22.6

The binding sites of Zinc atom in the Para-Carborane Propyl-Sulfonamide in Complex with Ca IX Mimic (pdb code 6yo4). 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 Para-Carborane Propyl-Sulfonamide in Complex with Ca IX Mimic, PDB code: 6yo4:

Zinc binding site 1 out of 1 in the Para-Carborane 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 Para-Carborane Propyl-Sulfonamide in Complex with Ca IX Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:5.3 occ:1.00 N1 A:P8B302 2.0 10.1 1.0 ND1 A:HIS119 2.0 6.1 1.0 NE2 A:HIS94 2.1 5.9 1.0 NE2 A:HIS96 2.1 5.3 1.0 CE1 A:HIS119 2.8 6.2 1.0 CD2 A:HIS96 3.0 5.2 1.0 O2 A:P8B302 3.0 9.7 1.0 CE1 A:HIS94 3.1 6.0 1.0 S1 A:P8B302 3.1 9.9 1.0 CD2 A:HIS94 3.1 6.1 1.0 CG A:HIS119 3.1 6.3 1.0 CE1 A:HIS96 3.2 5.3 1.0 CB A:HIS119 3.6 6.1 1.0 OG1 A:THR198 3.9 5.7 1.0 NE2 A:HIS119 4.0 6.4 1.0 OE1 A:GLU106 4.0 6.3 1.0 O1 A:P8B302 4.1 10.4 1.0 CD2 A:HIS119 4.1 6.2 1.0 ND1 A:HIS94 4.2 6.1 1.0 CG A:HIS94 4.2 5.7 1.0 CG A:HIS96 4.2 5.4 1.0 ND1 A:HIS96 4.2 5.6 1.0 C5 A:P8B302 4.4 11.6 1.0 C4 A:P8B302 4.5 12.2 1.0 CD A:GLU106 4.9 6.2 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