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Sodium in PDB 7q0e: Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0e 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) 40.86 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.161, 41.347, 71.99, 90, 104.26, 90
R / Rfree (%) 12.6 / 16.9

Other elements in 7q0e:

The structure of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate (pdb code 7q0e). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 4 binding sites of Sodium where determined in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7q0e:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in 7q0e

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Sodium binding site 1 out of 4 in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na302

b:26.3
occ:1.00
 O A:HOH606 2.0 34.4 1.0
O A:HOH562 2.2 24.0 1.0
OG A:SER73 2.2 19.8 1.0
NE2 A:GLN74 2.8 56.4 1.0
CB A:SER73 3.2 23.3 1.0
CD A:GLN74 3.8 29.7 1.0
O A:SER73 3.9 19.9 1.0
CG A:GLN74 4.0 32.7 1.0
C A:SER73 4.0 22.1 1.0
CA A:SER73 4.2 16.4 1.0
O A:HOH673 4.3 20.0 1.0
N A:GLN74 4.5 23.8 1.0
OD1 A:ASP71 4.6 19.4 1.0
OD2 A:ASP71 4.7 37.6 1.0
CB A:GLN74 4.9 26.5 1.0
OE1 A:GLN74 5.0 43.1 1.0

Sodium binding site 2 out of 4 in 7q0e

Go back to Sodium Binding Sites List in 7q0e
Sodium binding site 2 out of 4 in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na303

b:34.6
occ:1.00
 O A:HOH447 2.1 34.9 1.0
O A:HOH737 2.2 26.5 1.0
O A:HOH624 2.3 22.7 1.0
O A:HOH622 2.6 25.2 1.0
CB A:PHE130 3.9 8.6 1.0
O A:HOH437 4.0 46.7 1.0
N A:PHE130 4.1 9.3 1.0
CB A:ASP129 4.2 8.9 0.5
OD2 A:ASP72 4.5 15.0 1.0
CB A:ASP129 4.6 6.8 0.5
CD1 A:ILE91 4.6 10.8 1.0
CA A:PHE130 4.6 8.2 1.0
CG A:ASP129 4.7 8.5 0.5
OD2 A:ASP129 4.8 11.3 0.5
O A:HOH692 4.9 31.1 1.0
N A:GLY131 4.9 9.8 1.0
OD1 A:ASP72 5.0 17.0 1.0

Sodium binding site 3 out of 4 in 7q0e

Go back to Sodium Binding Sites List in 7q0e
Sodium binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na304

b:43.6
occ:1.00
 O A:HOH458 2.1 27.6 1.0
O A:HIS36 2.5 16.3 0.5
O A:HOH449 2.5 33.3 1.0
O A:ALA38 2.5 21.4 1.0
O A:HIS36 2.5 16.3 0.5
C A:HIS36 3.2 13.3 0.5
C A:HIS36 3.2 13.5 0.5
O A:THR35 3.3 13.5 1.0
C A:ALA38 3.7 14.9 1.0
CA A:HIS36 3.8 12.9 0.5
CA A:HIS36 3.8 13.2 0.5
N A:THR37 3.9 13.1 1.0
N A:ALA38 3.9 10.9 1.0
C A:THR37 4.1 11.4 1.0
C A:THR35 4.2 13.0 1.0
O A:HOH660 4.3 27.9 1.0
CA A:THR37 4.3 15.6 1.0
CA A:ALA38 4.4 10.6 1.0
O A:HOH650 4.4 34.9 1.0
N A:HIS36 4.5 12.9 0.5
N A:HIS36 4.5 12.6 0.5
O A:THR37 4.6 15.1 1.0
N A:LYS39 4.6 13.3 1.0
CA A:LYS39 4.6 18.3 1.0
O A:HOH593 4.9 13.6 1.0
CB A:ALA38 4.9 10.8 1.0

Sodium binding site 4 out of 4 in 7q0e

Go back to Sodium Binding Sites List in 7q0e
Sodium binding site 4 out of 4 in the Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Human Carbonic Anhydrase II in Complex with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na305

b:40.6
occ:1.00
 O A:HOH696 2.1 34.0 1.0
CG A:PRO249 3.7 13.9 1.0
CD A:PRO249 4.0 10.6 1.0
N A:PRO249 4.1 7.1 1.0
CA A:PRO249 4.3 8.4 1.0
CB A:PRO249 4.4 11.2 1.0
C A:GLN248 4.5 5.8 1.0
O A:HOH725 4.5 12.6 1.0
O A:ALA247 4.7 5.9 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 Oct 8 18:33:40 2024

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