Atomistry » Sodium » PDB 7a33-7ap3 » 7agn
Atomistry »
  Sodium »
    PDB 7a33-7ap3 »
      7agn »

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

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide, PDB code: 7agn 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) 69.65 / 1.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 73.888, 41.141, 84.258, 90, 109.51, 90
R / Rfree (%) 14.7 / 18.6

Other elements in 7agn:

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

Zinc (Zn) 4 atoms
Fluorine (F) 16 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide (pdb code 7agn). 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 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide, PDB code: 7agn:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in 7agn

Go back to Sodium Binding Sites List in 7agn
Sodium binding site 1 out of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-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 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na303

b:34.9
occ:1.00
O A:HOH610 2.4 35.6 1.0
OG A:SER48 2.7 19.9 1.0
CB A:SER48 3.5 18.5 1.0
O A:HOH548 3.7 33.1 1.0
CA A:SER48 3.7 14.9 1.0
OG A:SER50 3.9 27.9 1.0
N A:VAL49 4.2 14.3 1.0
C A:SER48 4.2 13.4 1.0
O A:HOH469 4.5 20.3 1.0
O A:VAL49 4.5 23.1 1.0
C A:VAL49 4.8 17.6 1.0

Sodium binding site 2 out of 4 in 7agn

Go back to Sodium Binding Sites List in 7agn
Sodium binding site 2 out of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-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 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na303

b:33.0
occ:1.00
O A:HOH546 2.4 26.7 1.0
OG B:SER48 2.7 19.4 1.0
CG A:PRO21 3.1 22.0 0.5
CB B:SER48 3.5 17.1 1.0
O B:HOH654 3.7 43.1 1.0
CA B:SER48 3.7 15.0 1.0
CG A:PRO21 3.8 17.9 0.5
CD A:PRO21 3.8 16.4 0.5
OG B:SER50 3.8 24.1 1.0
CD A:PRO21 3.9 16.2 0.5
O B:HOH559 4.0 23.5 1.0
O A:LYS18 4.1 22.7 1.0
O A:HOH651 4.2 33.7 1.0
N B:VAL49 4.3 15.7 1.0
C B:SER48 4.3 14.0 1.0
CB A:PRO21 4.5 20.3 0.5
CB A:PRO21 4.5 17.8 0.5
O B:HOH427 4.6 19.0 1.0
O B:VAL49 4.6 23.8 1.0
C B:VAL49 4.9 17.0 1.0

Sodium binding site 3 out of 4 in 7agn

Go back to Sodium Binding Sites List in 7agn
Sodium binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-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 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na304

b:37.5
occ:1.00
O B:HOH704 1.8 33.1 1.0
O B:HIS17 2.7 13.5 1.0
O B:HOH498 2.8 19.0 1.0
C B:HIS17 3.6 12.3 1.0
O B:LYS18 3.7 20.6 1.0
CB B:PRO21 3.7 16.1 1.0
CA B:LYS18 3.8 13.1 1.0
C B:LYS18 4.0 14.9 1.0
CA B:PRO21 4.1 12.7 1.0
CG B:PRO21 4.1 22.1 1.0
ND1 B:HIS17 4.1 17.6 1.0
N B:LYS18 4.1 13.1 1.0
CD B:PRO21 4.2 14.9 1.0
O B:HOH736 4.3 36.3 1.0
O B:HOH586 4.4 27.6 1.0
N B:PRO21 4.4 13.0 1.0
CA B:HIS17 4.8 10.8 1.0
CB B:HIS17 4.9 13.3 1.0
CG B:HIS17 4.9 14.0 1.0
CE1 B:HIS17 4.9 18.9 1.0

Sodium binding site 4 out of 4 in 7agn

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


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 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Na303

b:42.1
occ:1.00
O D:HOH409 2.4 32.4 1.0
O D:THR35 3.0 17.1 1.0
O D:HOH705 3.1 44.4 1.0
O D:HOH625 3.5 29.7 1.0
CA D:HIS36 3.9 11.9 0.5
O D:HOH587 3.9 17.7 1.0
O D:HIS36 4.0 13.1 0.5
C D:THR35 4.0 13.5 1.0
C D:HIS36 4.2 11.4 0.5
CA D:HIS36 4.3 15.5 0.5
O D:ALA38 4.3 25.4 1.0
N D:HIS36 4.4 12.8 0.5
ND1 D:HIS36 4.5 15.3 0.5
N D:HIS36 4.6 15.2 0.5
C D:HIS36 4.9 19.6 0.5
CB D:HIS36 5.0 14.6 0.5
O D:HOH672 5.0 32.4 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 15:54:45 2024

Last articles

Cl in 5GY0
Cl in 5H0Z
Cl in 5H0Y
Cl in 5GZK
Cl in 5GXZ
Cl in 5GWF
Cl in 5GXY
Cl in 5GXX
Cl in 5GWI
Cl in 5GWJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy