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Chlorine in PDB 6r6j: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6j 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) 34.69 / 1.55
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.949, 41.070, 71.542, 90.00, 104.14, 90.00
R / Rfree (%) 18.8 / 22.3

Other elements in 6r6j:

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

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r6j). 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 II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6r6j

Go back to Chlorine Binding Sites List in 6r6j
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:12.2
occ:0.50
 CL1 A:JTW304 0.0 12.2 0.5
CL1 A:JTW304 0.0 13.1 0.5
C6 A:JTW304 1.7 12.6 0.5
C6 A:JTW304 1.7 13.4 0.5
C7 A:JTW304 2.7 14.0 0.5
C7 A:JTW304 2.7 14.8 0.5
C5 A:JTW304 2.7 11.6 0.5
C5 A:JTW304 2.7 12.4 0.5
O3 A:JTW304 3.2 10.2 0.5
O3 A:JTW304 3.2 11.1 0.5
S2 A:JTW304 3.2 10.3 0.5
S2 A:JTW304 3.2 11.3 0.5
O4 A:JTW304 3.4 10.5 0.5
O4 A:JTW304 3.4 9.7 0.5
CG2 A:VAL143 3.7 9.9 1.0
CD1 A:LEU198 3.7 11.0 1.0
CD1 A:LEU141 3.8 15.2 1.0
CG A:LEU198 3.8 11.6 1.0
CG1 A:VAL121 3.8 11.1 1.0
C8 A:JTW304 3.9 15.6 0.5
C8 A:JTW304 4.0 16.3 0.5
C10 A:JTW304 4.0 13.7 0.5
C10 A:JTW304 4.0 14.7 0.5
CG2 A:VAL121 4.1 9.8 1.0
CG2 A:VAL207 4.4 11.1 1.0
CA A:LEU198 4.5 8.6 1.0
C9 A:JTW304 4.5 15.6 0.5
C9 A:JTW304 4.5 16.6 0.5
CB A:VAL121 4.6 9.8 1.0
CB A:LEU198 4.6 9.6 1.0
N1 A:JTW304 4.9 9.9 0.5
CD2 A:LEU198 4.9 12.2 1.0
N1 A:JTW304 4.9 10.8 0.5
CB A:VAL143 5.0 10.1 1.0

Chlorine binding site 2 out of 2 in 6r6j

Go back to Chlorine Binding Sites List in 6r6j
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:13.1
occ:0.50
 CL1 A:JTW304 0.0 13.1 0.5
CL1 A:JTW304 0.0 12.2 0.5
C6 A:JTW304 1.7 12.6 0.5
C6 A:JTW304 1.7 13.4 0.5
C7 A:JTW304 2.7 14.0 0.5
C7 A:JTW304 2.7 14.8 0.5
C5 A:JTW304 2.7 11.6 0.5
C5 A:JTW304 2.7 12.4 0.5
O3 A:JTW304 3.2 10.2 0.5
O3 A:JTW304 3.2 11.1 0.5
S2 A:JTW304 3.2 10.3 0.5
S2 A:JTW304 3.2 11.3 0.5
O4 A:JTW304 3.4 10.5 0.5
O4 A:JTW304 3.4 9.7 0.5
CG2 A:VAL143 3.7 9.9 1.0
CD1 A:LEU198 3.7 11.0 1.0
CD1 A:LEU141 3.8 15.2 1.0
CG A:LEU198 3.8 11.6 1.0
CG1 A:VAL121 3.9 11.1 1.0
C8 A:JTW304 3.9 15.6 0.5
C8 A:JTW304 4.0 16.3 0.5
C10 A:JTW304 4.0 13.7 0.5
C10 A:JTW304 4.0 14.7 0.5
CG2 A:VAL121 4.1 9.8 1.0
CG2 A:VAL207 4.4 11.1 1.0
CA A:LEU198 4.5 8.6 1.0
C9 A:JTW304 4.5 15.6 0.5
C9 A:JTW304 4.5 16.6 0.5
CB A:VAL121 4.6 9.8 1.0
CB A:LEU198 4.6 9.6 1.0
N1 A:JTW304 4.9 9.9 0.5
CD2 A:LEU198 4.9 12.2 1.0
N1 A:JTW304 4.9 10.8 0.5
CB A:VAL143 5.0 10.1 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: Mon Jul 29 14:23:41 2024

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