Zinc in PDB 6s03: Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379

All present enzymatic activity of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379:
4.2.1.1;

The structure of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379, PDB code: 6s03 was solved by M.Kugler, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.12 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.060, 41.520, 72.190, 90.00, 103.80, 90.00
R / Rfree (%)	17.1 / 19.6

The binding sites of Zinc atom in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379 (pdb code 6s03). 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 Caix Mimic in Complex with Inhibitor I39LT379, PDB code: 6s03:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor I39LT379 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.8 occ:1.00 N1 A:KPW302 2.0 10.4 1.0 ND1 A:HIS119 2.0 8.3 1.0 NE2 A:HIS96 2.1 9.3 1.0 NE2 A:HIS94 2.1 8.7 1.0 CE1 A:HIS119 2.9 8.8 1.0 CD2 A:HIS94 3.0 9.6 1.0 O3 A:KPW302 3.0 11.2 1.0 CD2 A:HIS96 3.0 9.7 1.0 CE1 A:HIS96 3.0 9.3 1.0 S2 A:KPW302 3.0 12.5 1.0 CE1 A:HIS94 3.1 9.3 1.0 CG A:HIS119 3.1 8.3 1.0 CB A:HIS119 3.6 8.1 1.0 O A:HOH512 3.7 13.5 1.0 OG1 A:THR198 3.9 8.3 1.0 OE1 A:GLU106 4.0 9.5 1.0 NE2 A:HIS119 4.1 9.0 1.0 O4 A:KPW302 4.1 11.1 1.0 ND1 A:HIS96 4.2 9.1 1.0 ND1 A:HIS94 4.2 9.9 1.0 CG A:HIS96 4.2 9.6 1.0 CG A:HIS94 4.2 9.2 1.0 CD2 A:HIS119 4.2 8.8 1.0 C5 A:KPW302 4.3 12.5 1.0 O A:HOH435 4.6 18.1 1.0 CD A:GLU106 4.9 9.4 1.0 C6 A:KPW302 4.9 14.1 1.0

J.Tykvart, V.Navratil, M.Kugler, P.Sacha, J.Schimer, A.Hlavackova, L.Tenora, J.Zemanova, M.Dejmek, V.Kral, M.Potacek, P.Majer, U.Jahn, J.Brynda, P.Rezacova, J.Konvalinka. Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries By Dna-Linked Inhibitor Antibody Assay (Diana). Slas Discov 1 2020.
PubMed: 32452709
DOI: 10.1177/2472555220918836