Chlorine in PDB 7q0e: Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0e 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) 40.86 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.161, 41.347, 71.99, 90, 104.26, 90
R / Rfree (%) 12.6 / 16.9

Other elements in 7q0e:

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

Zinc (Zn) 1 atom
Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate (pdb code 7q0e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0e:

Chlorine binding site 1 out of 1 in 7q0e

Go back to Chlorine Binding Sites List in 7q0e
Chlorine binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:5.9
occ:1.00
 CL1 A:84Z308 0.0 5.9 1.0
C1 A:84Z308 1.7 5.2 1.0
C2 A:84Z308 2.6 6.0 1.0
C6 A:84Z308 2.7 4.5 1.0
O8 A:84Z308 3.1 4.0 1.0
S7 A:84Z308 3.2 4.0 1.0
O9 A:84Z308 3.3 4.1 1.0
CG2 A:VAL142 3.4 5.8 1.0
CD2 A:LEU197 3.6 7.8 1.0
CD1 A:LEU140 3.8 5.7 1.0
CG1 A:VAL121 3.8 5.4 1.0
CG2 A:VAL121 3.9 4.9 1.0
C3 A:84Z308 3.9 5.7 1.0
C5 A:84Z308 4.0 5.5 1.0
CB A:VAL121 4.4 4.6 1.0
CG2 A:VAL206 4.4 4.7 1.0
C4 A:84Z308 4.5 5.5 1.0
CG A:LEU197 4.8 7.4 1.0
CB A:VAL142 4.8 3.9 1.0
N10 A:84Z308 4.8 3.4 1.0
CA A:LEU197 4.8 3.6 1.0
CB A:LEU197 5.0 5.5 1.0
CG1 A:VAL142 5.0 5.9 1.0

Reference:

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
Page generated: Tue Jul 30 02:55:31 2024

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