Chlorine in PDB 6r71: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r71 was solved by 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) 36.50 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.085, 70.835, 74.905, 90.00, 105.50, 90.00
R / Rfree (%) 15.3 / 21

Other elements in 6r71:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r71:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6r71

Go back to Chlorine Binding Sites List in 6r71
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:11.0
occ:1.00
 CL1 A:JTW303 0.0 11.0 1.0
C6 A:JTW303 1.7 11.6 1.0
C7 A:JTW303 2.7 13.8 1.0
C5 A:JTW303 2.8 10.6 1.0
O3 A:JTW303 3.2 8.8 1.0
S2 A:JTW303 3.3 9.3 1.0
CG2 A:VAL141 3.4 7.5 1.0
O4 A:JTW303 3.4 8.2 1.0
CD2 A:LEU197 3.6 11.5 1.0
CG1 A:VAL119 3.9 8.1 1.0
CG2 A:VAL206 3.9 10.8 1.0
C8 A:JTW303 4.0 16.3 1.0
C10 A:JTW303 4.0 12.4 1.0
CG2 A:VAL119 4.1 8.7 1.0
CD1 A:LEU139 4.2 10.6 1.0
CG A:LEU197 4.3 11.8 1.0
CD1 A:LEU197 4.4 12.2 1.0
CA A:LEU197 4.4 9.5 1.0
C9 A:JTW303 4.5 14.7 1.0
CB A:LEU197 4.6 10.4 1.0
CB A:VAL119 4.6 8.6 1.0
CB A:VAL141 4.8 7.5 1.0
CG1 A:VAL206 5.0 10.2 1.0
CB A:LEU139 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in 6r71

Go back to Chlorine Binding Sites List in 6r71
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:10.9
occ:1.00
 CL1 B:JTW302 0.0 10.9 1.0
C6 B:JTW302 1.8 12.1 1.0
C7 B:JTW302 2.7 13.1 1.0
C5 B:JTW302 2.8 12.0 1.0
S2 B:JTW302 3.3 11.7 1.0
CG2 B:VAL141 3.3 8.9 1.0
O3 B:JTW302 3.3 10.9 1.0
O4 B:JTW302 3.4 11.0 1.0
CG B:LEU197 3.8 9.3 1.0
CG2 B:VAL206 3.9 10.8 1.0
C8 B:JTW302 4.0 14.9 1.0
CG1 B:VAL119 4.1 7.9 1.0
C10 B:JTW302 4.1 12.5 1.0
CD1 B:LEU139 4.2 9.1 1.0
CG2 B:VAL119 4.2 8.3 1.0
CD2 B:LEU197 4.4 9.8 1.0
CA B:LEU197 4.4 9.0 1.0
CB B:LEU197 4.5 8.9 1.0
C9 B:JTW302 4.6 14.8 1.0
CD1 B:LEU197 4.7 8.5 1.0
CB B:VAL119 4.7 7.9 1.0
CB B:VAL141 4.7 9.3 1.0
CG1 B:VAL206 4.8 9.8 1.0
CB B:LEU139 4.8 9.0 1.0
CB B:VAL206 5.0 10.7 1.0
N1 B:JTW302 5.0 11.5 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, L.Jezepcikas, V.Linkuviene, V.Paketuryte, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, E.Manakova, S.Grazulis, K.Tars, D.Matulis. Halogenated and Di-Substituted Benzenesulfonamides As Selective Inhibitors of Carbonic Anhydrase Isoforms. Eur.J.Med.Chem. V. 185 11825 2020.
ISSN: ISSN 0223-5234
PubMed: 31740053
DOI: 10.1016/J.EJMECH.2019.111825
Page generated: Sat Dec 12 13:35:45 2020

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