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Zinc 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:

Sodium (Na) 4 atoms
Fluorine (F) 16 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7agn

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Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:8.2
occ:1.00
 N1 A:RAK302 1.9 10.2 1.0
NE2 A:HIS94 2.0 8.5 1.0
NE2 A:HIS96 2.0 8.6 1.0
ND1 A:HIS119 2.1 7.2 1.0
CE1 A:HIS119 2.9 8.2 1.0
C5 A:RAK302 3.0 11.4 1.0
O4 A:RAK302 3.0 11.3 1.0
CD2 A:HIS96 3.0 8.1 1.0
CD2 A:HIS94 3.0 8.2 1.0
CE1 A:HIS94 3.0 9.0 1.0
S2 A:RAK302 3.0 10.6 1.0
CE1 A:HIS96 3.1 8.8 1.0
CG A:HIS119 3.2 7.6 1.0
CB A:HIS119 3.6 8.3 1.0
OG1 A:THR199 3.8 8.8 1.0
OE1 A:GLU106 4.0 9.7 1.0
C11 A:RAK302 4.0 10.5 1.0
NE2 A:HIS119 4.1 8.0 1.0
ND1 A:HIS94 4.1 9.1 1.0
CG A:HIS96 4.2 8.3 1.0
ND1 A:HIS96 4.2 8.7 1.0
CG A:HIS94 4.2 8.9 1.0
CD2 A:HIS119 4.2 7.9 1.0
O3 A:RAK302 4.3 11.9 1.0
F19 A:RAK302 4.3 17.5 1.0
C10 A:RAK302 4.5 13.6 1.0
C6 A:RAK302 4.9 13.5 1.0
O A:HOH615 4.9 19.2 1.0
CD A:GLU106 4.9 9.2 1.0

Zinc binding site 2 out of 4 in 7agn

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Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:7.4
occ:1.00
 N1 B:RAK302 1.9 8.6 1.0
NE2 B:HIS96 2.0 7.8 1.0
NE2 B:HIS94 2.0 7.8 1.0
ND1 B:HIS119 2.1 6.6 1.0
O4 B:RAK302 3.0 10.7 1.0
CE1 B:HIS119 3.0 7.3 1.0
C5 B:RAK302 3.0 12.1 1.0
CD2 B:HIS96 3.0 7.7 1.0
CD2 B:HIS94 3.0 7.5 1.0
CE1 B:HIS96 3.0 8.3 1.0
S2 B:RAK302 3.0 9.6 1.0
CE1 B:HIS94 3.0 8.0 1.0
CG B:HIS119 3.2 6.8 1.0
CB B:HIS119 3.6 6.9 1.0
OG1 B:THR199 3.8 8.0 1.0
OE1 B:GLU106 4.0 8.4 1.0
C11 B:RAK302 4.0 11.2 1.0
ND1 B:HIS96 4.1 8.9 1.0
NE2 B:HIS119 4.1 7.9 1.0
CG B:HIS96 4.2 7.9 1.0
ND1 B:HIS94 4.2 8.2 1.0
CG B:HIS94 4.2 7.7 1.0
CD2 B:HIS119 4.2 7.1 1.0
O3 B:RAK302 4.2 10.7 1.0
F19 B:RAK302 4.3 16.2 1.0
C10 B:RAK302 4.5 12.3 1.0
O B:HOH614 4.9 18.2 1.0
C6 B:RAK302 4.9 11.9 1.0
CD B:GLU106 4.9 8.1 1.0

Zinc binding site 3 out of 4 in 7agn

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Zinc 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 Zinc with other atoms in the Zn 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
C:Zn301

b:7.3
occ:1.00
 NE2 C:HIS94 2.0 7.4 1.0
N1 C:RAK302 2.0 8.8 1.0
NE2 C:HIS96 2.0 7.8 1.0
ND1 C:HIS119 2.1 6.3 1.0
O4 C:RAK302 2.9 10.4 1.0
CE1 C:HIS119 3.0 7.5 1.0
CD2 C:HIS96 3.0 7.3 1.0
CD2 C:HIS94 3.0 6.5 1.0
CE1 C:HIS94 3.0 7.2 1.0
CE1 C:HIS96 3.0 8.2 1.0
S2 C:RAK302 3.0 9.8 1.0
C5 C:RAK302 3.0 12.3 1.0
CG C:HIS119 3.2 6.8 1.0
CB C:HIS119 3.6 7.2 1.0
OG1 C:THR199 3.8 8.1 1.0
OE1 C:GLU106 4.0 8.2 1.0
C11 C:RAK302 4.0 10.9 1.0
NE2 C:HIS119 4.1 7.7 1.0
ND1 C:HIS94 4.1 7.8 1.0
ND1 C:HIS96 4.1 8.6 1.0
CG C:HIS96 4.2 8.0 1.0
CG C:HIS94 4.2 7.4 1.0
CD2 C:HIS119 4.2 7.6 1.0
O3 C:RAK302 4.2 10.9 1.0
F18 C:RAK302 4.3 14.9 1.0
C6 C:RAK302 4.5 11.9 1.0
O C:HOH610 4.8 17.9 1.0
C10 C:RAK302 4.9 12.5 1.0
CD C:GLU106 4.9 8.0 1.0

Zinc binding site 4 out of 4 in 7agn

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Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:8.1
occ:1.00
 N1 D:RAK302 1.9 9.4 1.0
NE2 D:HIS94 2.0 8.7 1.0
NE2 D:HIS96 2.0 8.5 1.0
ND1 D:HIS119 2.0 8.0 1.0
CE1 D:HIS119 2.9 8.0 1.0
CD2 D:HIS94 3.0 9.6 1.0
O4 D:RAK302 3.0 12.0 1.0
CD2 D:HIS96 3.0 8.4 1.0
C5 D:RAK302 3.0 11.9 1.0
CE1 D:HIS94 3.0 8.7 1.0
S2 D:RAK302 3.0 10.8 1.0
CE1 D:HIS96 3.1 8.5 1.0
CG D:HIS119 3.1 7.1 1.0
CB D:HIS119 3.6 8.0 1.0
OG1 D:THR199 3.8 8.9 1.0
OE1 D:GLU106 4.0 9.2 1.0
C11 D:RAK302 4.0 11.3 1.0
NE2 D:HIS119 4.1 7.7 1.0
CG D:HIS94 4.1 8.4 1.0
ND1 D:HIS94 4.1 8.6 1.0
ND1 D:HIS96 4.2 9.0 1.0
CG D:HIS96 4.2 7.9 1.0
O3 D:RAK302 4.2 11.5 1.0
CD2 D:HIS119 4.2 7.3 1.0
F18 D:RAK302 4.3 16.6 1.0
C6 D:RAK302 4.5 12.8 1.0
O D:HOH586 4.9 18.8 1.0
CD D:GLU106 4.9 8.7 1.0
C10 D:RAK302 4.9 15.2 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 16:50:33 2024

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