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Sodium in PDB 7aeq: Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide, PDB code: 7aeq was solved by V.Paketuryte, 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) 39.68 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.148, 41.024, 71.572, 90, 103.96, 90
R / Rfree (%) 17.2 / 21.4

Other elements in 7aeq:

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide (pdb code 7aeq). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide, PDB code: 7aeq:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in 7aeq

Go back to Sodium Binding Sites List in 7aeq
Sodium binding site 1 out of 3 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide


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 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na304

b:40.0
occ:1.00
O A:HOH593 2.6 37.7 1.0
O A:GLY235 2.8 30.1 1.0
C A:GLY235 3.6 33.0 1.0
O A:HOH422 3.7 30.1 1.0
CA A:GLY235 3.7 35.4 1.0
N A:GLU236 4.8 35.8 1.0

Sodium binding site 2 out of 3 in 7aeq

Go back to Sodium Binding Sites List in 7aeq
Sodium binding site 2 out of 3 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide


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 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na305

b:34.3
occ:1.00
O A:HOH500 2.2 30.4 1.0
OD1 A:ASP165 2.4 34.2 1.0
O A:ASP162 2.7 29.9 1.0
CG A:ASP165 3.0 27.3 1.0
CB A:ASP165 3.4 30.9 1.0
C A:ASP162 3.6 25.4 1.0
OD2 A:ASP165 4.0 36.8 1.0
CA A:ASP162 4.1 23.8 1.0
N A:ASP165 4.2 27.1 1.0
C7 A:MES303 4.2 32.3 1.0
O A:HOH461 4.2 35.8 1.0
CA A:ASP165 4.5 28.3 1.0
O A:VAL161 4.5 20.2 1.0
N A:VAL163 4.7 23.5 1.0
N4 A:MES303 4.8 34.4 1.0
OD1 A:ASP162 4.8 29.4 1.0
CB A:ASP162 4.9 24.3 1.0
N A:LEU164 5.0 22.7 1.0

Sodium binding site 3 out of 3 in 7aeq

Go back to Sodium Binding Sites List in 7aeq
Sodium binding site 3 out of 3 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide


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 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na306

b:30.2
occ:1.00
O A:HOH440 2.1 29.8 1.0
O A:HOH580 2.4 33.9 1.0
O A:HOH497 2.5 19.0 1.0
OG A:SER220 2.7 18.5 0.5
CB A:SER220 3.7 20.3 0.5
CB A:SER220 3.8 19.3 0.5
OE1 A:GLU221 3.8 30.0 1.0
O A:HOH551 4.0 35.2 1.0
N A:SER220 4.1 17.0 0.5
N A:SER220 4.1 16.7 0.5
OE2 A:GLU221 4.4 38.8 1.0
CD A:GLU221 4.4 33.5 1.0
CA A:SER220 4.5 17.8 0.5
CA A:SER220 4.6 17.3 0.5
O A:HOH460 4.6 50.8 1.0
O A:GLY151 4.8 17.6 1.0
OG A:SER220 4.8 21.2 0.5
CB A:SER219 4.9 18.2 1.0

Reference:

D.Baronas, V.Dudutiene, V.Paketuryte, V.Kairys, A.Smirnov, V.Juozapaitiene, A.Vaskevicius, E.Manakova, S.Grazulis, A.Zubriene, D.Matulis. Structure and Mechanism of Secondary Sulfonamide Binding to Carbonic Anhydrases. Eur.Biophys.J. 2021.
ISSN: ISSN 0175-7571
PubMed: 34328515
DOI: 10.1007/S00249-021-01561-1
Page generated: Fri Sep 24 16:25:46 2021

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