Zinc in PDB 5lmd: The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor

All present enzymatic activity of The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor:
4.2.1.1;

The structure of The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor, PDB code: 5lmd was solved by G.De Simone, V.Alterio, D.Esposito, A.Di Fiore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.427, 41.493, 72.149, 90.00, 104.40, 90.00
R / Rfree (%)	16.6 / 20.1

The binding sites of Zinc atom in the The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor (pdb code 5lmd). 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 The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor, PDB code: 5lmd:

Zinc binding site 1 out of 1 in the The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structure of Hca II in Complex with A Benzoxaborole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:7.8 occ:1.00 NE2 A:HIS94 2.0 7.8 1.0 O2 A:RC4302 2.0 10.6 1.0 ND1 A:HIS119 2.0 7.6 1.0 NE2 A:HIS96 2.0 7.8 1.0 O1 A:RC4302 2.3 10.1 1.0 B1 A:RC4302 2.7 12.5 1.0 CE1 A:HIS119 3.0 6.5 1.0 CD2 A:HIS94 3.0 6.7 1.0 CE1 A:HIS96 3.0 6.0 1.0 CE1 A:HIS94 3.1 6.5 1.0 CD2 A:HIS96 3.1 6.4 1.0 CG A:HIS119 3.1 6.0 1.0 C7 A:RC4302 3.6 12.7 1.0 CB A:HIS119 3.6 4.4 1.0 O A:HOH448 3.6 17.1 1.0 O3 A:RC4302 3.7 13.4 1.0 C1 A:RC4302 3.8 11.8 1.0 OG1 A:THR199 4.0 5.6 1.0 OE1 A:GLU106 4.0 6.9 1.0 CG A:HIS94 4.2 4.9 1.0 NE2 A:HIS119 4.2 5.6 1.0 ND1 A:HIS94 4.2 5.8 1.0 ND1 A:HIS96 4.2 7.8 1.0 C6 A:RC4302 4.2 11.7 1.0 CG A:HIS96 4.2 9.0 1.0 CD2 A:HIS119 4.3 5.9 1.0 O A:HOH599 4.5 19.9 1.0 C2 A:RC4302 4.9 13.6 1.0 CD A:GLU106 5.0 8.1 1.0

V.Alterio, R.Cadoni, D.Esposito, D.Vullo, A.D.Fiore, S.M.Monti, A.Caporale, M.Ruvo, M.Sechi, P.Dumy, C.T.Supuran, G.Simone, J.Y.Winum. Benzoxaborole As A New Chemotype For Carbonic Anhydrase Inhibition. Chem.Commun.(Camb.) V. 52 11983 2016.
ISSN: ESSN 1364-548X
PubMed: 27722534
DOI: 10.1039/C6CC06399C