Cobalt in PDB 5ogp: Metalacarborane Inhibitors of Carbonic Anhydrase IX

All present enzymatic activity of Metalacarborane Inhibitors of Carbonic Anhydrase IX:
4.2.1.1;

The structure of Metalacarborane Inhibitors of Carbonic Anhydrase IX, PDB code: 5ogp was solved by J.Brynda, P.Rezacova, K.Pospisilova, M.Kugler, B.Gruner, V.Sicha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.60 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.835, 41.231, 72.395, 90.00, 103.95, 90.00
R / Rfree (%)	12.4 / 15

The structure of Metalacarborane Inhibitors of Carbonic Anhydrase IX also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Cobalt atom in the Metalacarborane Inhibitors of Carbonic Anhydrase IX (pdb code 5ogp). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Metalacarborane Inhibitors of Carbonic Anhydrase IX, PDB code: 5ogp:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Metalacarborane Inhibitors of Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Metalacarborane Inhibitors of Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:12.6 occ:0.50 CO A:9UK302 0.0 12.6 0.5 B94 A:9UK302 1.0 14.6 0.3 B17 A:9UK302 1.1 16.2 0.3 B12 A:9UK302 1.3 15.1 0.3 B11 A:9UK302 1.6 15.9 0.3 B16 A:9UK302 1.9 16.4 0.3 B95 A:9UK302 1.9 15.1 0.3 C2 A:9UK302 2.0 15.0 0.5 C94 A:9UK302 2.1 14.1 0.5 C94 A:9UK302 2.1 15.4 0.3 B12 A:9UK302 2.1 14.1 0.5 C93 A:9UK302 2.1 13.8 0.5 B15 A:9UK302 2.1 16.9 0.3 C95 A:9UK302 2.1 12.2 0.5 B95 A:9UK302 2.1 12.4 0.5 B94 A:9UK302 2.1 13.0 0.5 B3 A:9UK302 2.1 14.2 0.5 B93 A:9UK302 2.1 14.4 0.5 B2 A:9UK302 2.1 14.9 0.5 CO A:9UK302 2.2 13.5 0.3 C95 A:9UK302 2.4 15.5 0.3 B A:9UK302 2.4 16.5 0.3 B14 A:9UK302 2.5 16.6 0.3 C3 A:9UK302 3.0 12.5 0.5 B17 A:9UK302 3.3 13.9 0.5 B4 A:9UK302 3.3 15.3 0.5 B11 A:9UK302 3.3 13.5 0.5 B16 A:9UK302 3.3 14.1 0.5 B5 A:9UK302 3.3 14.2 0.5 B9 A:9UK302 3.3 15.8 0.5 B A:9UK302 3.4 13.0 0.5 B8 A:9UK302 3.4 14.6 0.5 B14 A:9UK302 3.4 13.4 0.5 B7 A:9UK302 3.4 14.0 0.5 B93 A:9UK302 3.4 15.9 0.3 B3 A:9UK302 3.7 16.1 0.3 B2 A:9UK302 3.8 15.3 0.3 C3 A:9UK302 3.9 15.1 0.3 B15 A:9UK302 3.9 13.7 0.5 B6 A:9UK302 3.9 15.2 0.5 NE2 A:GLN92 4.1 12.3 0.3 C93 A:9UK302 4.1 16.0 0.3 C2 A:9UK302 4.2 15.7 0.3 N1 A:9UK302 4.4 12.5 0.5 O A:HOH402 4.7 21.3 0.5 NE2 A:GLN92 4.7 14.3 0.7 N1 A:9UK302 4.7 14.0 0.3 B4 A:9UK302 4.9 17.2 0.3

Cobalt binding site 2 out of 2 in the Metalacarborane Inhibitors of Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Metalacarborane Inhibitors of Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:13.5 occ:0.30 CO A:9UK302 0.0 13.5 0.3 C95 A:9UK302 1.1 12.2 0.5 B A:9UK302 1.4 13.0 0.5 B14 A:9UK302 1.4 13.4 0.5 C94 A:9UK302 1.5 14.1 0.5 B95 A:9UK302 1.6 12.4 0.5 B15 A:9UK302 1.8 13.7 0.5 B16 A:9UK302 1.9 14.1 0.5 B11 A:9UK302 1.9 13.5 0.5 C94 A:9UK302 2.0 15.4 0.3 C2 A:9UK302 2.0 15.7 0.3 C93 A:9UK302 2.1 16.0 0.3 B12 A:9UK302 2.1 14.1 0.5 B12 A:9UK302 2.1 15.1 0.3 C95 A:9UK302 2.1 15.5 0.3 B3 A:9UK302 2.1 16.1 0.3 B95 A:9UK302 2.1 15.1 0.3 B94 A:9UK302 2.1 14.6 0.3 B94 A:9UK302 2.1 13.0 0.5 B93 A:9UK302 2.1 15.9 0.3 B2 A:9UK302 2.1 15.3 0.3 B17 A:9UK302 2.2 13.9 0.5 CO A:9UK302 2.2 12.6 0.5 C3 A:9UK302 2.6 12.5 0.5 C3 A:9UK302 3.0 15.1 0.3 O A:HOH402 3.1 21.3 0.5 B4 A:9UK302 3.3 17.2 0.3 B17 A:9UK302 3.3 16.2 0.3 B16 A:9UK302 3.3 16.4 0.3 B11 A:9UK302 3.3 15.9 0.3 B5 A:9UK302 3.3 17.1 0.3 B9 A:9UK302 3.3 17.0 0.3 B A:9UK302 3.3 16.5 0.3 B14 A:9UK302 3.4 16.6 0.3 B8 A:9UK302 3.4 16.4 0.3 B7 A:9UK302 3.4 16.4 0.3 N1 A:9UK302 3.4 12.5 0.5 C93 A:9UK302 3.9 13.8 0.5 B15 A:9UK302 3.9 16.9 0.3 B6 A:9UK302 3.9 17.4 0.3 C2 A:9UK302 3.9 15.0 0.5 B3 A:9UK302 4.0 14.2 0.5 B2 A:9UK302 4.0 14.9 0.5 B93 A:9UK302 4.1 14.4 0.5 OG1 A:THR199 4.3 15.7 1.0 O A:HOH639 4.3 20.6 0.5 NE2 A:GLN92 4.4 12.3 0.3 N1 A:9UK302 4.4 14.0 0.3 NE2 A:GLN92 4.7 14.3 0.7 CE1 A:HIS94 4.9 9.2 1.0 S A:9UK302 5.0 9.9 0.5

B.Gruner, J.Brynda, V.Das, V.Sicha, J.Stepankova, J.Nekvinda, J.Holub, K.Pospisilova, M.Fabry, P.Pachl, V.Kral, M.Kugler, V.Masek, M.Medvedikova, S.Matejkova, A.Nova, B.Liskova, S.Gurska, P.Dzubak, M.Hajduch, P.Rezacova. Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31568723
DOI: 10.1021/ACS.JMEDCHEM.9B00945