Zinc in PDB 6t7u: Carborane Inhibitor of Carbonic Anhydrase IX

All present enzymatic activity of Carborane Inhibitor of Carbonic Anhydrase IX:
4.2.1.1;

The structure of Carborane Inhibitor of Carbonic Anhydrase IX, PDB code: 6t7u was solved by J.Brynda, P.Rezacova, M.Kugler, B.Gruner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.53 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.732, 41.130, 72.310, 90.00, 103.81, 90.00
R / Rfree (%)	13.7 / 16

The binding sites of Zinc atom in the Carborane Inhibitor of Carbonic Anhydrase IX (pdb code 6t7u). 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 Carborane Inhibitor of Carbonic Anhydrase IX, PDB code: 6t7u:

Zinc binding site 1 out of 1 in the Carborane Inhibitor of Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carborane Inhibitor of Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:6.3 occ:1.00 N A:X33302 2.0 7.3 1.0 NE2 A:HIS94 2.0 6.5 1.0 ND1 A:HIS119 2.1 6.1 1.0 NE2 A:HIS96 2.1 6.8 1.0 CE1 A:HIS119 2.9 6.5 1.0 CD2 A:HIS94 3.0 6.8 1.0 CE1 A:HIS94 3.0 7.3 1.0 CD2 A:HIS96 3.0 6.7 1.0 S A:X33302 3.1 8.0 1.0 CE1 A:HIS96 3.1 6.8 1.0 O2 A:X33302 3.1 7.8 1.0 CG A:HIS119 3.2 5.8 1.0 CB A:HIS119 3.6 6.0 1.0 OG1 A:THR198 3.9 6.9 1.0 OE1 A:GLU106 4.0 6.7 1.0 NE2 A:HIS119 4.1 6.7 1.0 O1 A:X33302 4.1 9.9 1.0 ND1 A:HIS94 4.1 7.5 1.0 CG A:HIS94 4.2 6.5 1.0 ND1 A:HIS96 4.2 7.1 1.0 CG A:HIS96 4.2 6.4 1.0 CD2 A:HIS119 4.2 6.5 1.0 C5 A:X33302 4.3 11.3 1.0 C4 A:X33302 4.3 13.3 1.0 CD A:GLU106 4.9 6.4 1.0

J.Dvoranova, M.Kugler, J.Holub, V.Sicha, V.Das, J.Nekvinda, S.El Anwar, M.Havranek, K.Pospisilova, M.Fabry, V.Kral, M.Medvedikova, S.Matejkova, B.Liskova, S.Gurska, P.Dzubak, J.Brynda, M.Hajduch, B.Gruner, P.Rezacova. Sulfonamido Carboranes As Highly Selective Inhibitors of Cancer-Specific Carbonic Anhydrase IX. Eur.J.Med.Chem. V. 200 12460 2020.
ISSN: ISSN 0223-5234
PubMed: 32505851
DOI: 10.1016/J.EJMECH.2020.112460