Chlorine in PDB 7puu: Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate

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

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

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate, PDB code: 7puu 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) 73.20 / 1.51
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.321, 74.127, 91.588, 90, 108.79, 90
R / Rfree (%) 16.6 / 19.9

Other elements in 7puu:

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate (pdb code 7puu). 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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate, PDB code: 7puu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7puu

Go back to Chlorine Binding Sites List in 7puu
Chlorine binding site 1 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:13.2
occ:1.00
 CL1 A:84O302 0.0 13.2 1.0
C2 A:84O302 1.7 12.6 1.0
C1 A:84O302 2.6 14.6 1.0
C3 A:84O302 2.8 11.1 1.0
O13 A:84O302 3.3 10.7 1.0
S11 A:84O302 3.3 11.2 1.0
O12 A:84O302 3.3 10.7 1.0
CG2 A:VAL141 3.5 10.6 1.0
CG A:LEU197 3.8 12.8 1.0
CG1 A:VAL119 3.8 11.2 1.0
C6 A:84O302 3.9 15.3 1.0
CG2 A:VAL119 4.0 11.1 1.0
C4 A:84O302 4.0 12.2 1.0
CD1 A:LEU139 4.2 12.7 1.0
CD1 A:LEU197 4.2 15.3 1.0
CG2 A:VAL206 4.2 9.8 1.0
CA A:LEU197 4.5 10.7 1.0
C5 A:84O302 4.5 14.9 1.0
CB A:VAL119 4.5 10.4 1.0
CD2 A:LEU197 4.6 14.2 1.0
CB A:LEU197 4.7 11.9 1.0
N14 A:84O302 4.8 9.1 1.0
CB A:VAL141 4.9 9.9 1.0

Chlorine binding site 2 out of 4 in 7puu

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Chlorine binding site 2 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:12.8
occ:1.00
 CL1 B:84O302 0.0 12.8 1.0
C2 B:84O302 1.7 12.1 1.0
C1 B:84O302 2.7 14.3 1.0
C3 B:84O302 2.8 11.3 1.0
O13 B:84O302 3.2 9.2 1.0
O12 B:84O302 3.2 9.3 1.0
S11 B:84O302 3.3 9.4 1.0
CG2 B:VAL141 3.5 10.0 1.0
CG B:LEU197 3.9 10.2 1.0
C6 B:84O302 3.9 13.2 1.0
CG1 B:VAL119 4.0 10.7 1.0
CG2 B:VAL119 4.0 9.4 1.0
CD1 B:LEU197 4.0 13.2 1.0
C4 B:84O302 4.0 13.2 1.0
CD1 B:LEU139 4.1 12.9 1.0
CG2 B:VAL206 4.2 10.3 1.0
C5 B:84O302 4.5 14.0 1.0
CA B:LEU197 4.5 8.3 1.0
CB B:VAL119 4.6 8.8 1.0
CB B:LEU197 4.7 9.0 1.0
N14 B:84O302 4.9 9.7 1.0
CB B:VAL141 4.9 8.6 1.0
CD2 B:LEU197 4.9 12.0 1.0

Chlorine binding site 3 out of 4 in 7puu

Go back to Chlorine Binding Sites List in 7puu
Chlorine binding site 3 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:16.2
occ:1.00
 CL1 C:84O302 0.0 16.2 1.0
C2 C:84O302 1.7 15.7 1.0
C1 C:84O302 2.7 18.1 1.0
C3 C:84O302 2.8 13.4 1.0
S11 C:84O302 3.3 13.4 1.0
O12 C:84O302 3.3 12.7 1.0
O13 C:84O302 3.3 12.7 1.0
CG2 C:VAL141 3.5 13.8 1.0
CG C:LEU197 3.7 15.0 1.0
CG1 C:VAL119 3.8 14.4 1.0
C6 C:84O302 4.0 17.5 1.0
CG2 C:VAL119 4.0 15.0 1.0
C4 C:84O302 4.1 15.5 1.0
CG2 C:VAL206 4.1 11.2 1.0
CD1 C:LEU139 4.2 15.9 1.0
CD1 C:LEU197 4.4 16.4 1.0
CA C:LEU197 4.5 11.1 1.0
C5 C:84O302 4.5 20.3 1.0
CD2 C:LEU197 4.5 16.3 1.0
CB C:VAL119 4.5 13.0 1.0
CB C:LEU197 4.6 12.4 1.0
N14 C:84O302 4.9 13.4 1.0
CB C:VAL141 4.9 12.1 1.0

Chlorine binding site 4 out of 4 in 7puu

Go back to Chlorine Binding Sites List in 7puu
Chlorine binding site 4 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 4-Chloro-2- Cyclohexylsulfanyl-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 4-Chloro-2- Cyclohexylsulfanyl-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:13.6
occ:1.00
 CL1 D:84O302 0.0 13.6 1.0
C2 D:84O302 1.8 13.8 1.0
C1 D:84O302 2.7 17.0 1.0
C3 D:84O302 2.8 11.9 1.0
O13 D:84O302 3.2 10.0 1.0
O12 D:84O302 3.2 10.6 1.0
S11 D:84O302 3.3 10.5 1.0
CG2 D:VAL141 3.5 11.1 1.0
CG1 D:VAL119 3.9 10.3 1.0
CG D:LEU197 3.9 11.2 1.0
C6 D:84O302 4.0 15.6 1.0
CD1 D:LEU139 4.0 12.8 1.0
C4 D:84O302 4.1 15.1 1.0
CG2 D:VAL119 4.1 10.0 1.0
CG2 D:VAL206 4.1 12.6 1.0
CD1 D:LEU197 4.4 14.4 1.0
CA D:LEU197 4.5 10.0 1.0
C5 D:84O302 4.5 16.3 1.0
CB D:VAL119 4.6 9.8 1.0
CB D:LEU197 4.7 10.4 1.0
CD2 D:LEU197 4.8 12.5 1.0
N14 D:84O302 4.8 9.1 1.0
CB D:VAL141 4.9 10.3 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 Apr 4 21:15:23 2023

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