Cobalt 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:

Zinc

(Zn)

2 atoms

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

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


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Metala-Carborane Di-Propyl-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:9.9 occ:1.00 CO A:OSW302 0.0 9.9 1.0 C56 A:OSW302 2.0 11.4 1.0 C50 A:OSW302 2.0 10.7 1.0 B14 A:OSW302 2.1 10.1 1.0 B1 A:OSW302 2.1 11.1 1.0 B3 A:OSW302 2.1 10.9 1.0 B10 A:OSW302 2.1 9.7 1.0 B2 A:OSW302 2.1 10.9 1.0 C51 A:OSW302 2.1 11.3 1.0 B18 A:OSW302 2.1 10.0 1.0 C52 A:OSW302 2.2 10.0 1.0 C7 A:OSW302 3.1 12.3 1.0 C3 A:OSW302 3.1 10.8 1.0 B15 A:OSW302 3.3 10.1 1.0 B7 A:OSW302 3.3 11.2 1.0 B11 A:OSW302 3.4 10.1 1.0 B4 A:OSW302 3.4 11.2 1.0 B5 A:OSW302 3.4 11.2 1.0 B9 A:OSW302 3.4 11.2 1.0 B8 A:OSW302 3.4 11.1 1.0 B17 A:OSW302 3.4 10.1 1.0 B13 A:OSW302 3.4 10.2 1.0 B12 A:OSW302 3.4 10.2 1.0 B6 A:OSW302 3.9 11.2 1.0 B16 A:OSW302 4.0 10.2 1.0 C4 A:OSW302 4.2 11.2 1.0 C8 A:OSW302 4.5 14.6 1.0

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


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Metala-Carborane Di-Propyl-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co303 b:10.3 occ:1.00 CO A:OSW303 0.0 10.3 1.0 C56 A:OSW303 2.0 11.5 1.0 C50 A:OSW303 2.1 9.9 1.0 B2 A:OSW303 2.1 10.9 1.0 B1 A:OSW303 2.1 10.7 1.0 B10 A:OSW303 2.1 10.0 1.0 B18 A:OSW303 2.1 9.8 1.0 C51 A:OSW303 2.1 11.1 1.0 B14 A:OSW303 2.1 9.9 1.0 C52 A:OSW303 2.1 10.0 1.0 B3 A:OSW303 2.1 11.1 1.0 C7 A:OSW303 3.0 11.7 1.0 C3 A:OSW303 3.0 10.2 1.0 B7 A:OSW303 3.3 11.2 1.0 B15 A:OSW303 3.4 10.0 1.0 B11 A:OSW303 3.4 9.7 1.0 B9 A:OSW303 3.4 11.0 1.0 B12 A:OSW303 3.4 9.8 1.0 B8 A:OSW303 3.4 11.1 1.0 B5 A:OSW303 3.4 11.2 1.0 B17 A:OSW303 3.4 9.9 1.0 B4 A:OSW303 3.4 11.1 1.0 B13 A:OSW303 3.4 10.0 1.0 B6 A:OSW303 4.0 11.1 1.0 B16 A:OSW303 4.0 10.0 1.0 C8 A:OSW303 4.4 12.1 1.0 C4 A:OSW303 4.4 10.5 1.0 O A:HIS10 4.7 14.6 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