Chlorine in PDB 7qgx: Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid, PDB code: 7qgx 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) 39.85 / 1.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.219, 41.02, 72.01, 90, 104.31, 90
R / Rfree (%) 18.6 / 21.1

Other elements in 7qgx:

The structure of Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid (pdb code 7qgx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid, PDB code: 7qgx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7qgx

Go back to Chlorine Binding Sites List in 7qgx
Chlorine binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid


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 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:23.8
occ:1.00
 CL29 A:D85302 0.0 23.8 1.0
C26 A:D85302 1.7 18.5 1.0
C25 A:D85302 2.7 20.8 1.0
C28 A:D85302 2.7 19.2 1.0
C24 A:D85302 4.0 17.8 1.0
C27 A:D85302 4.0 15.6 1.0
C22 A:D85302 4.5 15.2 1.0

Chlorine binding site 2 out of 2 in 7qgx

Go back to Chlorine Binding Sites List in 7qgx
Chlorine binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Carbonic Anhydrase II in Complex with 3-((5-Chloro-4-(4- Chlorophenyl)Thiazol-2-Yl)(4-Sulfamoylphenyl)Amino)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:25.2
occ:1.00
 CL23 A:D85302 0.0 25.2 1.0
C21 A:D85302 1.7 13.2 1.0
C20 A:D85302 2.8 13.8 1.0
S18 A:D85302 2.9 13.1 1.0
O A:HOH755 3.1 26.5 1.0
C27 A:D85302 3.2 15.6 1.0
C22 A:D85302 3.3 15.2 1.0
CG A:PRO201 3.4 11.1 1.0
CG2 A:VAL134 3.7 10.3 1.0
CD A:PRO201 3.7 10.1 1.0
CD1 A:LEU197 3.8 11.1 1.0
CD1 A:LEU203 3.8 12.3 1.0
N19 A:D85302 3.9 13.1 1.0
CG1 A:VAL134 4.0 11.3 1.0
CB A:VAL134 4.0 10.6 1.0
C17 A:D85302 4.0 12.6 1.0
O A:HOH742 4.3 33.1 1.0
C28 A:D85302 4.4 19.2 1.0
C24 A:D85302 4.6 17.8 1.0
CG A:LEU203 4.8 10.7 1.0
CB A:PRO201 4.8 10.6 1.0
CE2 A:PHE130 4.8 13.4 1.0
O A:HOH602 4.9 24.8 1.0

Reference:

B.Balandis, T.Simkunas, V.Paketuryte-Latve, V.Michailoviene, A.Mickeviciute, E.Manakova, S.Grazulis, S.Belyakov, V.Kairys, V.Mickevicius, A.Zubriene, D.Matulis. Beta and Gamma Amino Acid-Substituted Benzenesulfonamides As Inhibitors of Human Carbonic Anhydrases. Pharmaceuticals V. 15 2022.
ISSN: ESSN 1424-8247
PubMed: 35455474
DOI: 10.3390/PH15040477
Page generated: Tue Jul 30 03:13:59 2024

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