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Chlorine in PDB 7puw: Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate

Enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate

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

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate, PDB code: 7puw 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) 86.79 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.257, 74.155, 91.655, 90, 108.75, 90
R / Rfree (%) 17.4 / 20.2

Other elements in 7puw:

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

Chlorine binding site 1 out of 4 in 7puw

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

b:67.1
occ:1.00
 CL1 A:84I302 0.0 67.1 1.0
C6 A:84I302 1.8 39.1 1.0
C1 A:84I302 2.7 38.3 1.0
C5 A:84I302 2.8 35.3 1.0
O13 A:84I302 2.9 38.1 1.0
ND2 A:ASN64 3.0 30.9 1.0
O A:HOH639 3.2 44.6 1.0
C12 A:84I302 3.3 26.7 1.0
O A:HOH411 3.9 43.2 1.0
C2 A:84I302 4.0 27.9 1.0
C4 A:84I302 4.1 28.2 1.0
CG A:ASN64 4.3 27.1 1.0
CD A:LYS69 4.4 28.3 1.0
NE2 A:GLN89 4.4 22.9 1.0
C3 A:84I302 4.5 27.6 1.0
O A:HOH611 4.5 47.5 1.0
O A:HOH448 4.7 25.9 1.0
O14 A:84I302 4.7 32.2 1.0
OD1 A:ASN64 4.8 23.5 1.0

Chlorine binding site 2 out of 4 in 7puw

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

b:50.0
occ:1.00
 CL1 B:84I302 0.0 50.0 1.0
C6 B:84I302 1.8 31.0 1.0
C1 B:84I302 2.7 30.4 1.0
ND2 B:ASN64 2.7 24.4 1.0
O B:HOH590 2.8 39.6 1.0
C5 B:84I302 2.8 29.1 1.0
O13 B:84I302 3.0 29.9 1.0
C12 B:84I302 3.4 26.1 1.0
C2 B:84I302 4.0 24.7 1.0
CG B:ASN64 4.1 21.6 1.0
C4 B:84I302 4.1 19.6 1.0
O B:HOH569 4.2 33.4 1.0
NE2 B:GLN89 4.2 23.8 1.0
C3 B:84I302 4.6 25.1 1.0
O B:HOH443 4.6 27.0 1.0
OD1 B:ASN64 4.7 15.3 1.0
O14 B:84I302 4.8 31.3 1.0
CD B:LYS69 4.8 24.1 1.0
C17 B:84I302 5.0 24.0 1.0

Chlorine binding site 3 out of 4 in 7puw

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

b:79.0
occ:1.00
 CL1 C:84I302 0.0 79.0 1.0
C6 C:84I302 1.8 46.6 1.0
C1 C:84I302 2.7 45.5 1.0
C5 C:84I302 2.8 41.9 1.0
O13 C:84I302 2.8 47.0 1.0
ND2 C:ASN64 3.1 32.7 1.0
C12 C:84I302 3.3 35.2 1.0
C2 C:84I302 4.0 32.3 1.0
C4 C:84I302 4.1 32.2 1.0
CG C:ASN64 4.3 27.4 1.0
O C:HOH447 4.5 27.0 1.0
NE2 C:GLN89 4.6 26.7 1.0
C3 C:84I302 4.6 31.7 1.0
CD C:LYS69 4.6 35.3 1.0
O14 C:84I302 4.6 36.0 1.0
OD1 C:ASN64 4.8 28.1 1.0

Chlorine binding site 4 out of 4 in 7puw

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

b:63.0
occ:1.00
 CL1 D:84I302 0.0 63.0 1.0
C6 D:84I302 1.8 38.1 1.0
ND2 D:ASN64 2.6 26.9 1.0
C1 D:84I302 2.7 32.8 1.0
C5 D:84I302 2.8 36.1 1.0
O13 D:84I302 2.9 36.6 1.0
O D:HOH614 3.0 31.8 1.0
C12 D:84I302 3.3 28.8 1.0
CG D:ASN64 3.9 23.6 1.0
C2 D:84I302 4.0 27.8 1.0
C4 D:84I302 4.1 25.9 1.0
O D:HOH605 4.4 34.6 1.0
OD1 D:ASN64 4.5 17.5 1.0
C3 D:84I302 4.5 26.9 1.0
NE2 D:GLN89 4.6 21.3 1.0
CD D:LYS69 4.6 23.9 1.0
O14 D:84I302 4.7 33.6 1.0
O D:HOH429 4.8 25.9 1.0
O D:HOH669 4.9 35.7 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: Sun Jul 13 05:56:13 2025

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