Zinc in PDB 5tfx: New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase

All present enzymatic activity of New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase:
4.2.1.1;

The structure of New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase, PDB code: 5tfx was solved by T.S.Peat, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.60 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.583, 41.549, 72.298, 90.00, 104.58, 90.00
R / Rfree (%)	18.7 / 24.6

The binding sites of Zinc atom in the New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase (pdb code 5tfx). 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 New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase, PDB code: 5tfx:

Zinc binding site 1 out of 1 in the New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of New Method For Synthesis of Benzoxazole Amide Inhibitors of Carbonic Anhydrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:6.3 occ:1.00 N14 A:7B1303 2.0 6.3 1.0 NE2 A:HIS94 2.0 6.6 1.0 NE2 A:HIS96 2.1 6.2 1.0 ND1 A:HIS119 2.1 4.7 1.0 CE1 A:HIS119 2.9 4.7 1.0 CD2 A:HIS94 3.0 6.9 1.0 O15 A:7B1303 3.0 6.4 1.0 CD2 A:HIS96 3.0 6.4 1.0 S12 A:7B1303 3.1 7.2 1.0 CE1 A:HIS96 3.1 6.0 1.0 CE1 A:HIS94 3.1 7.3 1.0 CG A:HIS119 3.2 4.9 1.0 CB A:HIS119 3.6 5.5 1.0 OG1 A:THR199 3.9 5.9 1.0 OE1 A:GLU106 4.0 7.3 1.0 NE2 A:HIS119 4.1 4.8 1.0 O13 A:7B1303 4.1 7.2 1.0 CG A:HIS94 4.1 6.9 1.0 ND1 A:HIS94 4.1 6.6 1.0 ND1 A:HIS96 4.2 7.0 1.0 C11 A:7B1303 4.2 7.2 1.0 CG A:HIS96 4.2 6.7 1.0 CD2 A:HIS119 4.2 4.6 1.0 C3 A:GOL302 4.4 12.1 1.0 C10 A:7B1303 4.8 7.8 1.0 C16 A:7B1303 4.9 8.2 1.0 CD A:GLU106 4.9 8.3 1.0

A.Angeli, T.S.Peat, G.Bartolucci, A.Nocentini, C.T.Supuran, F.Carta. Intramolecular Oxidative Deselenization of Acylselenoureas: A Facile Synthesis of Benzoxazole Amides and Carbonic Anhydrase Inhibitors. Org. Biomol. Chem. V. 14 11353 2016.
ISSN: ESSN 1477-0539
PubMed: 27892589
DOI: 10.1039/C6OB02299E