Chlorine 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:

Zinc

(Zn)

2 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302 b:35.1 occ:1.00 CL A:7VZ302 0.0 35.1 1.0 C10 A:7VZ302 1.7 15.3 1.0 C9 A:7VZ302 2.6 15.2 1.0 C11 A:7VZ302 2.7 10.2 1.0 ND2 A:ASN62 2.9 18.7 1.0 O15 A:7VZ302 2.9 14.9 1.0 NE2 A:GLN67 3.1 12.0 0.5 C14 A:7VZ302 3.2 9.8 1.0 O A:HOH506 3.2 41.7 1.0 OE1 A:GLN67 3.3 14.4 0.5 O A:HOH636 3.6 57.4 1.0 CG A:ASN62 3.9 19.4 1.0 C8 A:7VZ302 3.9 12.7 1.0 NE2 A:GLN92 4.0 12.0 0.5 C12 A:7VZ302 4.0 8.2 1.0 NE2 A:GLN92 4.1 12.6 0.5 OE1 A:GLN92 4.1 13.4 0.5 CD A:GLN67 4.3 11.4 0.5 O16 A:7VZ302 4.5 9.0 1.0 C7 A:7VZ302 4.5 8.3 1.0 CD A:GLN67 4.5 11.9 0.5 OD1 A:ASN62 4.5 15.9 1.0 CD A:GLN92 4.6 11.2 0.5 CB A:GLN67 4.7 9.7 0.5 CB A:ASN62 4.8 21.5 1.0 ND1 A:HIS94 4.9 8.0 1.0 CG A:GLN67 5.0 8.8 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302 b:43.1 occ:1.00 CL B:7VZ302 0.0 43.1 1.0 C10 B:7VZ302 1.7 16.7 1.0 C9 B:7VZ302 2.6 16.5 1.0 O B:HOH596 2.7 34.7 1.0 C11 B:7VZ302 2.8 11.4 1.0 O15 B:7VZ302 2.9 16.0 1.0 ND2 B:ASN62 2.9 20.0 1.0 C14 B:7VZ302 3.2 9.8 1.0 OE1 B:GLN67 3.2 13.3 0.5 O B:HOH557 3.3 34.8 1.0 OE1 B:GLN67 3.4 11.1 0.5 O B:HOH667 3.8 42.3 1.0 CG B:ASN62 3.9 19.6 1.0 C8 B:7VZ302 3.9 13.9 1.0 C12 B:7VZ302 4.0 8.6 1.0 NE2 B:GLN92 4.3 23.3 1.0 CD B:GLN67 4.3 11.4 0.5 O16 B:7VZ302 4.4 9.5 1.0 C7 B:7VZ302 4.5 9.4 1.0 OD1 B:ASN62 4.5 15.8 1.0 CD B:GLN67 4.6 9.7 0.5 CB B:ASN62 4.7 22.3 1.0 CB B:GLN67 4.8 8.7 0.5 ND1 B:HIS94 5.0 7.8 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