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Zinc 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
Sodium (Na) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-4-(2- Hydroxyethylsulfanyl)-N-Methyl-Benzenesulfonamide, PDB code: 7aeq:

Zinc binding site 1 out of 1 in 7aeq

Go back to Zinc Binding Sites List in 7aeq
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn301

b:12.8
occ:1.00
 N1 A:R8N302 1.9 12.2 1.0
NE2 A:HIS94 2.0 11.2 1.0
NE2 A:HIS96 2.0 13.8 1.0
ND1 A:HIS119 2.1 11.8 1.0
CE1 A:HIS94 2.9 10.9 1.0
CE1 A:HIS119 2.9 12.8 1.0
CD2 A:HIS96 3.0 13.0 1.0
O4 A:R8N302 3.0 14.8 1.0
S2 A:R8N302 3.0 14.4 1.0
CE1 A:HIS96 3.1 13.0 1.0
C5 A:R8N302 3.1 13.5 1.0
CD2 A:HIS94 3.1 14.1 1.0
CG A:HIS119 3.2 12.4 1.0
CB A:HIS119 3.6 11.7 1.0
OG1 A:THR199 3.8 12.9 1.0
OE1 A:GLU106 3.9 12.9 1.0
C11 A:R8N302 4.0 14.7 1.0
ND1 A:HIS94 4.1 12.9 1.0
NE2 A:HIS119 4.1 12.6 1.0
CG A:HIS94 4.1 12.8 1.0
CG A:HIS96 4.1 11.4 1.0
ND1 A:HIS96 4.2 12.6 1.0
CD2 A:HIS119 4.3 11.4 1.0
O3 A:R8N302 4.3 14.6 1.0
F19 A:R8N302 4.3 20.0 1.0
C10 A:R8N302 4.5 15.5 1.0
C6 A:R8N302 4.8 16.0 1.0
O A:HOH558 4.9 20.8 1.0
CD A:GLU106 4.9 12.6 1.0
F18 A:R8N302 5.0 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: Tue Oct 29 16:46:26 2024

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