Zinc in PDB 7q0c: Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate

All present enzymatic activity of Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate:
4.2.1.1;

The structure of Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate, PDB code: 7q0c was solved by V.Paketuryte-Latve, A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.35 / 1.12
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.06, 41.348, 72.029, 90, 104.14, 90
R / Rfree (%)	16 / 19.4

The structure of Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate (pdb code 7q0c). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate, PDB code: 7q0c:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:5.8 occ:1.00 NE2 A:HIS94 2.0 5.5 1.0 N1 A:7VZ302 2.0 6.8 1.0 NE2 A:HIS96 2.0 5.5 1.0 ND1 A:HIS119 2.0 5.9 1.0 CE1 A:HIS119 2.9 5.3 1.0 CD2 A:HIS94 3.0 6.8 1.0 CD2 A:HIS96 3.0 6.1 1.0 CE1 A:HIS96 3.1 5.9 1.0 CE1 A:HIS94 3.1 7.0 1.0 S4 A:7VZ302 3.1 7.4 1.0 CG A:HIS119 3.1 6.2 1.0 O6 A:7VZ302 3.4 8.0 1.0 C12 A:7VZ302 3.5 8.2 1.0 CB A:HIS119 3.5 6.7 1.0 C7 A:7VZ302 3.7 8.3 1.0 OE1 A:GLU106 3.9 6.6 1.0 OG1 A:THR198 3.9 6.2 1.0 NE2 A:HIS119 4.1 6.0 1.0 CG A:HIS96 4.2 5.8 1.0 ND1 A:HIS94 4.2 8.0 1.0 CG A:HIS94 4.2 8.1 1.0 ND1 A:HIS96 4.2 5.9 1.0 CD2 A:HIS119 4.2 5.8 1.0 O5 A:7VZ302 4.3 9.6 1.0 O16 A:7VZ302 4.6 9.0 1.0 C11 A:7VZ302 4.6 10.2 1.0 CD A:GLU106 4.8 6.3 1.0 C8 A:7VZ302 4.8 12.7 1.0 C14 A:7VZ302 5.0 9.8 1.0

Zinc binding site 2 out of 2 in the Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Mimic Carbonic Anhydrase IX in Complex with Methyl 2-Chloro-4- (Cyclohexylsulfanyl)-5-Sulfamoylbenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:6.8 occ:1.00 N1 B:7VZ302 1.8 7.9 1.0 ND1 B:HIS119 2.0 7.0 1.0 NE2 B:HIS96 2.1 5.4 1.0 NE2 B:HIS94 2.1 6.2 1.0 CE1 B:HIS119 2.9 6.0 1.0 CE1 B:HIS96 3.0 6.0 1.0 CD2 B:HIS96 3.1 6.9 1.0 CD2 B:HIS94 3.1 8.0 1.0 S4 B:7VZ302 3.1 8.5 1.0 CG B:HIS119 3.1 5.8 1.0 CE1 B:HIS94 3.1 7.4 1.0 O5 B:7VZ302 3.4 8.5 1.0 C12 B:7VZ302 3.5 8.6 1.0 CB B:HIS119 3.6 6.5 1.0 C7 B:7VZ302 3.6 9.4 1.0 OE1 B:GLU106 3.9 7.2 1.0 OG1 B:THR198 3.9 7.4 1.0 NE2 B:HIS119 4.1 5.7 1.0 CD2 B:HIS119 4.2 6.2 1.0 CG B:HIS96 4.2 6.9 1.0 ND1 B:HIS96 4.2 7.0 1.0 CG B:HIS94 4.2 8.2 1.0 ND1 B:HIS94 4.2 7.8 1.0 O6 B:7VZ302 4.3 10.2 1.0 O16 B:7VZ302 4.5 9.5 1.0 C11 B:7VZ302 4.6 11.4 1.0 CD B:GLU106 4.8 7.2 1.0 C8 B:7VZ302 4.8 13.9 1.0 C14 B:7VZ302 5.0 9.8 1.0

A.Zaksauskas, E.Capkauskaite, V.Paketuryte-Latve, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, L.Stancaitis, A.Mickeviciute, J.Jachno, L.Jezepcikas, V.Linkuviene, A.Sakalauskas, E.Manakova, S.Grazulis, J.Matuliene, K.Tars, D.Matulis. Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates As High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci V. 23 2021.
ISSN: ESSN 1422-0067
PubMed: 35008553
DOI: 10.3390/IJMS23010130