Zinc in PDB 6yzl: Closo-Carborane Methyl-Sulfonamide in Complex with Ca IX Mimic

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

The structure of Closo-Carborane Methyl-Sulfonamide in Complex with Ca IX Mimic, PDB code: 6yzl 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)	40.58 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.809, 41.201, 72.254, 90.00, 103.91, 90.00
R / Rfree (%)	15.9 / 17.9

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

Zinc binding site 1 out of 1 in the Closo-Carborane Methyl-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 Closo-Carborane Methyl-Sulfonamide in Complex with Ca IX Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:6.2 occ:1.00 O A:HOH462 1.9 5.5 0.5 N A:Q3T302 2.0 9.5 0.5 NE2 A:HIS96 2.0 6.4 1.0 NE2 A:HIS94 2.1 6.4 1.0 ND1 A:HIS119 2.1 5.6 1.0 CE1 A:HIS119 2.9 5.5 1.0 CD2 A:HIS96 3.0 6.4 1.0 CD2 A:HIS94 3.0 6.6 1.0 CE1 A:HIS96 3.0 6.6 1.0 CE1 A:HIS94 3.1 6.6 1.0 CG A:HIS119 3.2 5.8 1.0 S A:Q3T302 3.2 9.4 0.5 O2 A:Q3T302 3.4 9.5 0.5 CB A:HIS119 3.6 5.5 1.0 O A:HOH416 3.7 9.4 0.5 OG1 A:THR198 3.8 6.3 1.0 OE1 A:GLU106 4.0 6.3 1.0 O A:HOH401 4.1 8.3 0.5 C3 A:Q3T302 4.1 11.1 0.5 NE2 A:HIS119 4.1 6.0 1.0 ND1 A:HIS96 4.1 6.6 1.0 CG A:HIS96 4.2 6.3 1.0 ND1 A:HIS94 4.2 7.0 1.0 CG A:HIS94 4.2 6.5 1.0 CD2 A:HIS119 4.2 6.0 1.0 O A:HOH632 4.3 19.7 1.0 O1 A:Q3T302 4.4 8.9 0.5 CD A:GLU106 4.9 6.6 1.0

M.Kugler, J.Holub, J.Brynda, K.Pospisilova, S.E.Anwar, D.Bavol, M.Havranek, V.Kral, M.Fabry, B.Gruner, P.Rezacova. The Structural Basis For the Selectivity of Sulfonamido Dicarbaboranes Toward Cancer-Associated Carbonic Anhydrase IX. J Enzyme Inhib Med Chem V. 35 1800 2020.
ISSN: ESSN 1475-6374
PubMed: 32962427
DOI: 10.1080/14756366.2020.1816996