Chlorine in PDB 7puv: Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

Enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

All present enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7puv 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) 73.24 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.434, 74.46, 91.913, 90, 108.95, 90
R / Rfree (%) 15.9 / 21.7

Other elements in 7puv:

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate (pdb code 7puv). 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 Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7puv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7puv

Go back to Chlorine Binding Sites List in 7puv
Chlorine binding site 1 out of 4 in the Crystal Structure of Carbonic Anhydrase XII 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 Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:11.1
occ:1.00
 CL1 A:84Z304 0.0 11.1 1.0
C1 A:84Z304 1.7 10.5 1.0
C2 A:84Z304 2.6 12.0 1.0
C6 A:84Z304 2.7 8.4 1.0
O8 A:84Z304 3.2 9.1 1.0
S7 A:84Z304 3.3 9.8 1.0
CG2 A:VAL141 3.4 9.7 1.0
O9 A:84Z304 3.5 9.0 1.0
CG A:LEU197 3.9 13.3 1.0
C3 A:84Z304 3.9 12.1 1.0
CG1 A:VAL119 3.9 12.1 1.0
CG2 A:VAL119 4.0 11.8 1.0
C5 A:84Z304 4.0 10.6 1.0
CG2 A:VAL206 4.0 11.5 1.0
CD1 A:LEU139 4.1 13.9 1.0
C4 A:84Z304 4.5 11.1 1.0
CD1 A:LEU197 4.5 18.2 1.0
CB A:VAL119 4.6 9.9 1.0
CA A:LEU197 4.6 9.1 1.0
CB A:LEU197 4.7 11.0 1.0
CD2 A:LEU197 4.7 15.4 1.0
CB A:VAL141 4.8 9.1 1.0
CG1 A:VAL206 4.9 10.8 1.0
CB A:LEU139 5.0 11.8 1.0

Chlorine binding site 2 out of 4 in 7puv

Go back to Chlorine Binding Sites List in 7puv
Chlorine binding site 2 out of 4 in the Crystal Structure of Carbonic Anhydrase XII 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 2 of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:9.8
occ:1.00
 CL1 B:84Z304 0.0 9.8 1.0
C1 B:84Z304 1.7 9.0 1.0
C2 B:84Z304 2.7 10.9 1.0
C6 B:84Z304 2.8 10.2 1.0
O8 B:84Z304 3.2 8.7 1.0
S7 B:84Z304 3.3 9.3 1.0
O9 B:84Z304 3.3 8.4 1.0
CG2 B:VAL141 3.3 11.4 1.0
CD1 B:LEU197 3.9 15.0 1.0
CG2 B:VAL119 3.9 9.8 1.0
C3 B:84Z304 3.9 9.4 1.0
CG1 B:VAL119 3.9 9.9 1.0
C5 B:84Z304 4.0 10.0 1.0
CG2 B:VAL206 4.0 10.3 1.0
CD1 B:LEU139 4.1 14.5 1.0
CG B:LEU197 4.1 12.9 1.0
C4 B:84Z304 4.5 10.7 1.0
CB B:VAL119 4.6 7.5 1.0
CA B:LEU197 4.7 7.4 1.0
CB B:VAL141 4.7 8.0 1.0
CG1 B:VAL206 4.9 10.8 1.0
CB B:LEU139 4.9 10.5 1.0
CB B:LEU197 5.0 10.2 1.0

Chlorine binding site 3 out of 4 in 7puv

Go back to Chlorine Binding Sites List in 7puv
Chlorine binding site 3 out of 4 in the Crystal Structure of Carbonic Anhydrase XII 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 3 of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:12.7
occ:1.00
 CL1 C:84Z305 0.0 12.7 1.0
C1 C:84Z305 1.7 12.2 1.0
C2 C:84Z305 2.6 12.5 1.0
C6 C:84Z305 2.8 11.0 1.0
S7 C:84Z305 3.2 10.8 1.0
O8 C:84Z305 3.3 9.3 1.0
O9 C:84Z305 3.4 11.8 1.0
CG2 C:VAL141 3.4 11.2 1.0
CG1 C:VAL119 3.8 14.0 1.0
CG C:LEU197 3.9 12.4 1.0
C3 C:84Z305 3.9 13.9 1.0
CG2 C:VAL206 4.0 11.0 1.0
C5 C:84Z305 4.0 13.2 1.0
CG2 C:VAL119 4.1 11.7 1.0
CD1 C:LEU139 4.1 14.3 1.0
CD2 C:LEU197 4.5 17.6 1.0
C4 C:84Z305 4.5 13.2 1.0
CB C:VAL119 4.5 11.4 1.0
CA C:LEU197 4.6 9.7 1.0
CB C:LEU197 4.7 13.2 1.0
CD1 C:LEU197 4.7 16.5 1.0
CB C:VAL141 4.8 8.2 1.0
N10 C:84Z305 4.9 11.3 1.0
CB C:LEU139 4.9 11.8 1.0
CG1 C:VAL206 5.0 10.9 1.0

Chlorine binding site 4 out of 4 in 7puv

Go back to Chlorine Binding Sites List in 7puv
Chlorine binding site 4 out of 4 in the Crystal Structure of Carbonic Anhydrase XII 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 4 of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:10.2
occ:1.00
 CL1 D:84Z303 0.0 10.2 1.0
C1 D:84Z303 1.7 10.7 1.0
C2 D:84Z303 2.6 10.3 1.0
C6 D:84Z303 2.7 8.9 1.0
S7 D:84Z303 3.3 8.7 1.0
O8 D:84Z303 3.3 9.5 1.0
O9 D:84Z303 3.3 8.7 1.0
CG2 D:VAL141 3.4 11.0 1.0
CG1 D:VAL119 3.9 10.9 1.0
CG D:LEU197 3.9 10.4 1.0
C3 D:84Z303 4.0 10.3 1.0
C5 D:84Z303 4.0 10.7 1.0
CG2 D:VAL206 4.1 9.4 1.0
CD1 D:LEU139 4.1 11.2 1.0
CG2 D:VAL119 4.1 8.5 1.0
C4 D:84Z303 4.5 12.2 1.0
CB D:VAL119 4.5 8.8 1.0
CD1 D:LEU197 4.6 14.9 1.0
CA D:LEU197 4.6 8.3 1.0
CD2 D:LEU197 4.7 14.2 1.0
CB D:LEU197 4.8 10.2 1.0
CB D:VAL141 4.8 7.7 1.0
N10 D:84Z303 4.8 10.7 1.0
CB D:LEU139 4.9 11.6 1.0
CG1 D:VAL206 4.9 9.4 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 02:44:11 2024

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