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Chlorine in PDB 6r6y: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6y 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) 73.28 / 1.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.335, 74.192, 91.634, 90.00, 108.65, 90.00
R / Rfree (%) 16.2 / 18.7

Other elements in 6r6y:

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

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r6y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6y:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6r6y

Go back to Chlorine Binding Sites List in 6r6y
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:10.1
occ:1.00
 CL1 A:EA3305 0.0 10.1 1.0
C6 A:EA3305 1.7 9.7 1.0
C7 A:EA3305 2.6 11.1 1.0
C3 A:EA3305 2.7 7.7 1.0
O5 A:EA3305 3.2 7.3 1.0
S2 A:EA3305 3.3 8.1 1.0
O4 A:EA3305 3.3 8.1 1.0
CG2 A:VAL141 3.4 10.4 1.0
CG A:LEU197 3.7 11.7 1.0
CG1 A:VAL119 3.9 10.4 1.0
C8 A:EA3305 3.9 10.1 1.0
CG2 A:VAL206 4.0 8.8 1.0
C10 A:EA3305 4.0 8.9 1.0
CG2 A:VAL119 4.1 9.4 1.0
CD1 A:LEU139 4.1 11.0 1.0
CD1 A:LEU197 4.2 14.7 1.0
CA A:LEU197 4.5 7.9 1.0
C9 A:EA3305 4.5 11.1 1.0
CB A:LEU197 4.6 10.7 1.0
CD2 A:LEU197 4.6 13.9 1.0
CB A:VAL119 4.7 8.4 1.0
N1 A:EA3305 4.8 7.5 1.0
CB A:VAL141 4.8 8.2 1.0

Chlorine binding site 2 out of 4 in 6r6y

Go back to Chlorine Binding Sites List in 6r6y
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:9.7
occ:1.00
 CL1 B:EA3305 0.0 9.7 1.0
C6 B:EA3305 1.7 8.8 1.0
C7 B:EA3305 2.6 9.8 1.0
C3 B:EA3305 2.7 7.7 1.0
O5 B:EA3305 3.2 6.8 1.0
S2 B:EA3305 3.3 7.1 1.0
O4 B:EA3305 3.3 7.7 1.0
CG2 B:VAL141 3.5 9.7 1.0
CG B:LEU197 3.8 10.4 1.0
C8 B:EA3305 3.9 9.0 1.0
C10 B:EA3305 4.0 9.3 1.0
CG2 B:VAL206 4.0 9.6 1.0
CG1 B:VAL119 4.0 9.5 1.0
CD1 B:LEU197 4.0 14.0 1.0
CD1 B:LEU139 4.1 11.3 1.0
CG2 B:VAL119 4.2 8.3 1.0
CA B:LEU197 4.4 8.0 1.0
C9 B:EA3305 4.5 10.7 1.0
CB B:LEU197 4.6 9.0 1.0
CB B:VAL119 4.7 7.9 1.0
N1 B:EA3305 4.8 7.6 1.0
CB B:VAL141 4.9 8.2 1.0
CD2 B:LEU197 4.9 11.8 1.0
CG1 B:VAL206 5.0 10.0 1.0

Chlorine binding site 3 out of 4 in 6r6y

Go back to Chlorine Binding Sites List in 6r6y
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 3 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:11.5
occ:1.00
 CL1 C:EA3305 0.0 11.5 1.0
C6 C:EA3305 1.7 11.2 1.0
C7 C:EA3305 2.6 13.0 1.0
C3 C:EA3305 2.7 9.6 1.0
O5 C:EA3305 3.2 9.3 1.0
S2 C:EA3305 3.2 9.7 1.0
O4 C:EA3305 3.3 8.8 1.0
CG2 C:VAL141 3.4 12.0 1.0
CG C:LEU197 3.7 11.9 1.0
CG1 C:VAL119 3.9 11.6 1.0
CG2 C:VAL206 3.9 11.0 1.0
C8 C:EA3305 3.9 12.3 1.0
C10 C:EA3305 4.0 11.3 1.0
CD1 C:LEU139 4.1 13.2 1.0
CG2 C:VAL119 4.1 11.9 1.0
CA C:LEU197 4.4 9.1 1.0
CD2 C:LEU197 4.4 14.7 1.0
CB C:LEU197 4.5 10.8 1.0
C9 C:EA3305 4.5 13.8 1.0
CD1 C:LEU197 4.5 13.4 1.0
CB C:VAL119 4.6 10.0 1.0
N1 C:EA3305 4.8 8.5 1.0
CB C:VAL141 4.9 9.8 1.0
CG1 C:VAL206 4.9 9.7 1.0
CB C:LEU139 4.9 10.9 1.0

Chlorine binding site 4 out of 4 in 6r6y

Go back to Chlorine Binding Sites List in 6r6y
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:10.0
occ:1.00
 CL1 D:EA3303 0.0 10.0 1.0
C6 D:EA3303 1.7 9.3 1.0
C7 D:EA3303 2.6 10.8 1.0
C3 D:EA3303 2.8 8.5 1.0
O5 D:EA3303 3.2 8.0 1.0
S2 D:EA3303 3.3 7.7 1.0
O4 D:EA3303 3.3 7.6 1.0
CG2 D:VAL141 3.4 9.4 1.0
CG D:LEU197 3.8 9.7 1.0
C8 D:EA3303 3.9 9.9 1.0
CG2 D:VAL206 4.0 10.6 1.0
CG1 D:VAL119 4.0 8.8 1.0
C10 D:EA3303 4.0 9.4 1.0
CD1 D:LEU139 4.0 12.4 1.0
CG2 D:VAL119 4.2 8.1 1.0
CD1 D:LEU197 4.3 12.0 1.0
CA D:LEU197 4.4 8.7 1.0
C9 D:EA3303 4.5 10.2 1.0
CB D:LEU197 4.6 8.8 1.0
CB D:VAL119 4.7 8.0 1.0
CD2 D:LEU197 4.8 10.8 1.0
N1 D:EA3303 4.8 7.4 1.0
CG1 D:VAL206 4.8 11.1 1.0
CB D:VAL141 4.9 8.3 1.0
CB D:LEU139 4.9 10.5 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: Mon Jul 29 14:23:41 2024

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