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Fluorine 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:

Zinc (Zn) 1 atom
Sodium (Na) 3 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 7aeq

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Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F302

b:20.0
occ:1.00
 F19 A:R8N302 0.0 20.0 1.0
C10 A:R8N302 1.4 15.5 1.0
C9 A:R8N302 2.3 16.4 1.0
C11 A:R8N302 2.4 14.7 1.0
F16 A:R8N302 2.6 20.2 1.0
O4 A:R8N302 2.7 14.8 1.0
O A:HOH558 2.8 20.8 1.0
O A:HOH479 3.1 21.4 1.0
S2 A:R8N302 3.2 14.4 1.0
CE1 A:HIS94 3.3 10.9 1.0
NE2 A:HIS94 3.3 11.2 1.0
ND1 A:HIS94 3.6 12.9 1.0
O A:HOH547 3.6 36.5 1.0
C6 A:R8N302 3.6 16.0 1.0
C8 A:R8N302 3.6 16.6 1.0
CD2 A:HIS94 3.7 14.1 1.0
CG A:HIS94 3.8 12.8 1.0
C7 A:R8N302 4.1 15.8 1.0
N1 A:R8N302 4.1 12.2 1.0
O3 A:R8N302 4.3 14.6 1.0
ZN A:ZN301 4.3 12.8 1.0
OD1 A:ASN67 4.3 18.7 1.0
OG1 A:THR200 4.5 16.9 1.0
F18 A:R8N302 4.7 18.2 1.0
CB A:HIS94 4.9 13.3 1.0
NE2 A:GLN92 4.9 18.1 1.0

Fluorine binding site 2 out of 4 in 7aeq

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Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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:F302

b:18.2
occ:1.00
 F18 A:R8N302 0.0 18.2 1.0
C6 A:R8N302 1.4 16.0 1.0
C7 A:R8N302 2.3 15.8 1.0
C11 A:R8N302 2.4 14.7 1.0
F17 A:R8N302 2.6 18.7 1.0
O3 A:R8N302 3.0 14.6 1.0
S2 A:R8N302 3.0 14.4 1.0
C5 A:R8N302 3.0 13.5 1.0
N1 A:R8N302 3.2 12.2 1.0
CD2 A:LEU198 3.3 16.1 1.0
C10 A:R8N302 3.6 15.5 1.0
C8 A:R8N302 3.6 16.6 1.0
C9 A:R8N302 4.0 16.4 1.0
CB A:LEU198 4.1 13.4 1.0
CA A:LEU198 4.2 12.8 1.0
CG A:LEU198 4.2 14.5 1.0
O4 A:R8N302 4.4 14.8 1.0
CG2 A:VAL121 4.5 13.4 1.0
CG2 A:VAL143 4.6 13.4 1.0
F19 A:R8N302 4.7 20.0 1.0
CD1 A:LEU141 4.7 18.0 1.0
CE1 A:HIS94 4.8 10.9 1.0
N A:THR199 4.8 12.0 1.0
CD1 A:LEU198 4.9 16.8 1.0
ZN A:ZN301 5.0 12.8 1.0

Fluorine binding site 3 out of 4 in 7aeq

Go back to Fluorine Binding Sites List in 7aeq
Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F 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:F302

b:20.2
occ:1.00
 F16 A:R8N302 0.0 20.2 1.0
C9 A:R8N302 1.4 16.4 1.0
C10 A:R8N302 2.3 15.5 1.0
C8 A:R8N302 2.4 16.6 1.0
F19 A:R8N302 2.6 20.0 1.0
NE2 A:GLN92 3.0 18.1 1.0
C13 A:R8N302 3.0 26.2 1.0
S12 A:R8N302 3.1 20.1 1.0
CD A:GLN92 3.4 17.2 1.0
OD1 A:ASN67 3.6 18.7 1.0
C7 A:R8N302 3.6 15.8 1.0
C11 A:R8N302 3.6 14.7 1.0
O A:HOH479 3.7 21.4 1.0
OE1 A:GLN92 3.8 16.4 1.0
ND1 A:HIS94 3.9 12.9 1.0
C6 A:R8N302 4.0 16.0 1.0
CE1 A:HIS94 4.2 10.9 1.0
O A:HOH545 4.4 31.8 1.0
C14 A:R8N302 4.4 27.7 1.0
CG A:GLN92 4.4 15.9 1.0
CG A:ASN67 4.6 21.8 1.0
CG A:HIS94 4.6 12.8 1.0
O15 A:R8N302 4.7 31.7 1.0
F17 A:R8N302 4.7 18.7 1.0
O A:HOH547 4.9 36.5 1.0
ND2 A:ASN62 4.9 25.4 1.0
O A:HOH558 4.9 20.8 1.0
NE2 A:HIS94 5.0 11.2 1.0

Fluorine binding site 4 out of 4 in 7aeq

Go back to Fluorine Binding Sites List in 7aeq
Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F302

b:18.7
occ:1.00
 F17 A:R8N302 0.0 18.7 1.0
C7 A:R8N302 1.4 15.8 1.0
C6 A:R8N302 2.3 16.0 1.0
C8 A:R8N302 2.3 16.6 1.0
F18 A:R8N302 2.6 18.2 1.0
S12 A:R8N302 2.9 20.1 1.0
CG1 A:VAL121 3.2 15.2 1.0
C9 A:R8N302 3.5 16.4 1.0
CD1 A:LEU141 3.6 18.0 1.0
C11 A:R8N302 3.6 14.7 1.0
CZ A:PHE131 3.7 18.8 1.0
CE1 A:PHE131 3.7 17.9 1.0
CG2 A:VAL121 3.8 13.4 1.0
CD2 A:LEU198 4.0 16.1 1.0
C10 A:R8N302 4.1 15.5 1.0
CB A:VAL121 4.1 13.8 1.0
C13 A:R8N302 4.3 26.2 1.0
O A:HOH621 4.5 36.3 1.0
F16 A:R8N302 4.7 20.2 1.0
CE2 A:PHE131 5.0 22.3 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 Aug 2 05:40:27 2024

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