Zinc in PDB 6e92: Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845

All present enzymatic activity of Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845:
4.2.1.1;

The structure of Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845, PDB code: 6e92 was solved by J.T.Andring, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.33 / 1.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.487, 41.733, 72.611, 90.00, 104.03, 90.00
R / Rfree (%)	15.1 / 18.9

The binding sites of Zinc atom in the Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845 (pdb code 6e92). 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 Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845, PDB code: 6e92:

Zinc binding site 1 out of 1 in the Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Ca IX Mimic Complexed with Steroidal Sulfamate Compound Stx 2845 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:13.9 occ:1.00 NAV A:HZY302 2.0 14.2 1.0 ND1 A:HIS119 2.0 10.5 1.0 NE2 A:HIS94 2.0 12.9 1.0 NE2 A:HIS96 2.1 12.5 1.0 CE1 A:HIS119 2.9 9.0 1.0 CD2 A:HIS96 2.9 15.1 1.0 CD2 A:HIS94 3.0 14.2 1.0 CE1 A:HIS94 3.0 15.1 1.0 SAS A:HZY302 3.1 15.0 1.0 CG A:HIS119 3.1 13.1 1.0 CE1 A:HIS96 3.1 16.1 1.0 OAU A:HZY302 3.2 17.3 1.0 CB A:HIS119 3.6 10.5 1.0 OAR A:HZY302 3.7 22.0 1.0 OE1 A:GLU106 3.9 11.5 1.0 OG1 A:THR199 4.0 14.2 1.0 NE2 A:HIS119 4.0 11.5 1.0 ND1 A:HIS94 4.1 12.0 1.0 CG A:HIS94 4.1 9.7 1.0 CG A:HIS96 4.1 11.9 1.0 CD2 A:HIS119 4.2 11.0 1.0 ND1 A:HIS96 4.2 13.2 1.0 OAT A:HZY302 4.4 20.5 1.0 CD A:GLU106 4.9 14.5 1.0

J.T.Andring, W.Dohle, C.Tu, B.V.L.Potter, R.Mckenna. 3,17 Beta-Bis-Sulfamoyloxy-2-Methoxyestra-1,3,5(10)-Triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization For Isoform Selectivity. J. Med. Chem. V. 62 2202 2019.
ISSN: ISSN 1520-4804
PubMed: 30721041
DOI: 10.1021/ACS.JMEDCHEM.8B01990