Zinc in PDB 5wlt: Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide:
4.2.1.1;

The structure of Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide, PDB code: 5wlt was solved by C.L.Lomelino, J.T.Andring, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.30 / 1.57
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.684, 41.554, 72.660, 90.00, 104.50, 90.00
R / Rfree (%)	14.5 / 17.6

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide (pdb code 5wlt). 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 Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide, PDB code: 5wlt:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX-Mimic in Complex with Aryloxy-2- Hydroxypropylammine Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:9.6 occ:1.00 NE2 A:HIS94 2.0 8.0 1.0 ND1 A:HIS119 2.0 9.8 1.0 NE2 A:HIS96 2.1 9.5 1.0 N10 A:86B302 2.1 9.8 1.0 CE1 A:HIS119 2.9 6.7 1.0 CD2 A:HIS94 3.0 9.3 1.0 S07 A:86B302 3.0 9.6 1.0 CE1 A:HIS94 3.0 9.8 1.0 CD2 A:HIS96 3.0 8.4 1.0 O09 A:86B302 3.0 10.6 1.0 CE1 A:HIS96 3.1 11.2 1.0 CG A:HIS119 3.1 8.2 1.0 CB A:HIS119 3.6 7.9 1.0 OG1 A:THR199 3.9 9.6 1.0 OE1 A:GLU106 4.0 11.0 1.0 O08 A:86B302 4.0 8.6 1.0 NE2 A:HIS119 4.1 8.9 1.0 ND1 A:HIS94 4.1 9.1 1.0 CG A:HIS94 4.1 7.7 1.0 ND1 A:HIS96 4.2 10.4 1.0 CG A:HIS96 4.2 8.7 1.0 CD2 A:HIS119 4.2 9.5 1.0 C01 A:86B302 4.2 9.7 1.0 C3 A:GOL306 4.4 17.0 0.9 C06 A:86B302 4.9 10.7 1.0 CD A:GLU106 4.9 11.6 1.0 C02 A:86B302 5.0 13.3 1.0

A.Nocentini, M.Ceruso, S.Bua, C.L.Lomelino, J.T.Andring, R.Mckenna, C.Lanzi, S.Sgambellone, R.Pecori, R.Matucci, L.Filippi, P.Gratteri, F.Carta, E.Masini, S.Selleri, C.T.Supuran. Discovery of Beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids For Multitargeted Antiglaucoma Therapy. J. Med. Chem. V. 61 5380 2018.
ISSN: ISSN 1520-4804
PubMed: 29851481
DOI: 10.1021/ACS.JMEDCHEM.8B00625