Zinc in PDB 6yj3: Metala-Carborane Di-Propyl-Sulfonamide

All present enzymatic activity of Metala-Carborane Di-Propyl-Sulfonamide:
4.2.1.1;

The structure of Metala-Carborane Di-Propyl-Sulfonamide, PDB code: 6yj3 was solved by J.Brynda, P.Rezacova, K.Pospisilova, M.Kugler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.02 / 1.55
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	100.479, 100.479, 42.468, 90.00, 90.00, 120.00
R / Rfree (%)	13.4 / 15.5

The structure of Metala-Carborane Di-Propyl-Sulfonamide also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Zinc atom in the Metala-Carborane Di-Propyl-Sulfonamide (pdb code 6yj3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Metala-Carborane Di-Propyl-Sulfonamide, PDB code: 6yj3:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Metala-Carborane Di-Propyl-Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Metala-Carborane Di-Propyl-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.5 occ:1.00 N1 A:OSW302 2.0 9.5 1.0 ND1 A:HIS119 2.1 8.2 1.0 NE2 A:HIS94 2.1 8.1 1.0 NE2 A:HIS96 2.1 9.0 1.0 CE1 A:HIS119 2.9 8.1 1.0 CD2 A:HIS94 3.0 8.5 1.0 S1 A:OSW302 3.0 10.1 1.0 O12 A:OSW302 3.0 9.5 1.0 CE1 A:HIS94 3.1 8.3 1.0 CD2 A:HIS96 3.1 8.6 1.0 CE1 A:HIS96 3.1 8.9 1.0 CG A:HIS119 3.2 8.1 1.0 CB A:HIS119 3.6 8.3 1.0 OG1 A:THR198 3.9 9.0 1.0 OE1 A:GLU106 4.0 9.4 1.0 O11 A:OSW302 4.1 10.8 1.0 NE2 A:HIS119 4.1 8.0 1.0 CG A:HIS94 4.2 8.3 1.0 ND1 A:HIS94 4.2 8.7 1.0 ND1 A:HIS96 4.2 8.9 1.0 CD2 A:HIS119 4.2 7.8 1.0 CG A:HIS96 4.2 8.8 1.0 C5 A:OSW302 4.4 11.6 1.0 C4 A:OSW302 4.5 11.2 1.0

Zinc binding site 2 out of 2 in the Metala-Carborane Di-Propyl-Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Metala-Carborane Di-Propyl-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn304 b:10.6 occ:1.00 N1 A:OSW303 1.9 11.0 1.0 NE2 A:HIS3 2.1 11.6 1.0 CE1 A:HIS3 3.0 11.1 1.0 CD2 A:HIS3 3.1 11.8 1.0 O11 A:OSW303 3.1 11.4 1.0 S1 A:OSW303 3.1 11.2 1.0 C4 A:OSW303 4.0 10.5 1.0 ND1 A:HIS3 4.2 11.6 1.0 C5 A:OSW303 4.2 10.9 1.0 CG A:HIS3 4.2 12.0 1.0 O12 A:OSW303 4.3 11.5 1.0

B.Gruner, M.Kugler, S.El Anwar, J.Holub, J.Nekvinda, D.Bavol, Z.Ruzickova, K.Pospisilova, M.Fabry, V.Kral, J.Brynda, P.Rezacova. Cobalt Bis(Dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem 2020.
ISSN: ESSN 2192-6506
PubMed: 32955786
DOI: 10.1002/CPLU.202000574