Atomistry » Fluorine » PDB 7adu-7ayj » 7aeq
Atomistry »
  Fluorine »
    PDB 7adu-7ayj »
      7aeq »

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

Go back to Fluorine Binding Sites List in 7aeq
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

Go back to Fluorine Binding Sites List in 7aeq
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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy