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Sodium in PDB 7aes: Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide, PDB code: 7aes 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) 40.91 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.165, 40.995, 71.752, 90, 104, 90
R / Rfree (%) 17 / 20.9

Other elements in 7aes:

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

Sodium binding site 1 out of 2 in 7aes

Go back to Sodium Binding Sites List in 7aes
Sodium binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na305

b:35.5
occ:1.00
 OE1 A:GLN53 2.4 40.4 1.0
CD A:GLN53 3.4 47.2 1.0
NE2 A:GLN53 3.7 49.7 1.0
O A:HOH537 3.7 35.8 1.0
O A:HOH531 4.7 39.9 1.0
CG A:GLN53 4.8 41.9 1.0

Sodium binding site 2 out of 2 in 7aes

Go back to Sodium Binding Sites List in 7aes
Sodium binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na306

b:35.3
occ:1.00
 O A:HOH490 2.5 21.9 1.0
O A:HOH567 2.6 34.3 1.0
O A:HOH503 2.9 35.1 1.0
CB A:PHE131 4.1 16.2 1.0
N A:PHE131 4.1 19.3 1.0
CB A:ASP130 4.2 23.1 1.0
OD2 A:ASP72 4.3 19.5 1.0
O A:HOH577 4.4 34.9 1.0
CD1 A:ILE91 4.5 20.8 1.0
CA A:PHE131 4.7 19.3 1.0
CG A:ASP130 4.8 22.6 1.0
N A:GLY132 4.8 18.6 1.0
O A:HOH460 4.9 40.6 1.0
OD2 A:ASP130 4.9 28.6 1.0
OD1 A:ASP72 4.9 20.8 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: Tue Oct 8 15:53:08 2024

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