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Fluorine in PDB 7aes: Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide, PDB code: 7aes 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) 40.91 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.165, 40.995, 71.752, 90, 104, 90
R / Rfree (%) 17 / 20.9

Other elements in 7aes:

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

Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 7aes

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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-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:36.8
occ:1.00
 F14 A:R8Q302 0.0 36.8 1.0
C5 A:R8Q302 1.4 38.2 1.0
C6 A:R8Q302 2.3 37.0 1.0
C4 A:R8Q302 2.4 50.7 1.0
F12 A:R8Q302 2.6 43.6 1.0
S15 A:R8Q302 3.0 61.4 1.0
CG1 A:VAL121 3.1 14.0 1.0
CD2 A:LEU198 3.5 21.8 1.0
C1 A:R8Q302 3.6 32.7 1.0
CZ A:PHE131 3.6 18.3 1.0
CE1 A:PHE131 3.6 16.3 1.0
C3 A:R8Q302 3.7 51.1 1.0
CG2 A:VAL121 3.7 13.0 1.0
CD1 A:LEU141 3.8 15.9 1.0
CB A:VAL121 3.9 11.9 1.0
NE2 A:GLN92 4.1 21.6 1.0
C2 A:R8Q302 4.1 46.0 1.0
O A:HOH660 4.4 39.7 1.0
C16 A:R8Q302 4.8 63.6 1.0
CE2 A:PHE131 4.9 23.1 1.0
CG A:LEU198 4.9 18.8 1.0
CD1 A:PHE131 4.9 15.9 1.0
F13 A:R8Q302 4.9 57.1 1.0

Fluorine binding site 2 out of 4 in 7aes

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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-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:43.6
occ:1.00
 F12 A:R8Q302 0.0 43.6 1.0
C6 A:R8Q302 1.4 37.0 1.0
C1 A:R8Q302 2.4 32.7 1.0
C5 A:R8Q302 2.4 38.2 1.0
F14 A:R8Q302 2.6 36.8 1.0
CD2 A:LEU198 2.7 21.8 1.0
C19 A:R8Q302 2.8 18.2 1.0
S7 A:R8Q302 3.0 28.1 1.0
O10 A:R8Q302 3.1 28.2 1.0
N9 A:R8Q302 3.2 17.0 1.0
C2 A:R8Q302 3.7 46.0 1.0
C4 A:R8Q302 3.7 50.7 1.0
CG A:LEU198 4.1 18.8 1.0
CG2 A:VAL121 4.2 13.0 1.0
C3 A:R8Q302 4.2 51.1 1.0
CB A:LEU198 4.3 15.2 1.0
CA A:LEU198 4.3 12.1 1.0
O8 A:R8Q302 4.4 29.9 1.0
CG2 A:VAL143 4.5 12.5 1.0
CE1 A:HIS94 4.6 11.4 1.0
CG1 A:VAL121 4.7 14.0 1.0
F11 A:R8Q302 4.7 55.2 1.0
CD1 A:LEU141 4.8 15.9 1.0
N A:THR199 4.9 11.3 1.0
ZN A:ZN301 4.9 11.7 1.0
CD1 A:LEU198 4.9 20.4 1.0

Fluorine binding site 3 out of 4 in 7aes

Go back to Fluorine Binding Sites List in 7aes
Fluorine binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:57.1
occ:1.00
 F13 A:R8Q302 0.0 57.1 1.0
C3 A:R8Q302 1.4 51.1 1.0
C2 A:R8Q302 2.4 46.0 1.0
C4 A:R8Q302 2.5 50.7 1.0
F11 A:R8Q302 2.7 55.2 1.0
O A:HOH470 2.9 29.2 1.0
NE2 A:GLN92 2.9 21.6 1.0
ND2 A:ASN67 3.2 17.8 0.5
C16 A:R8Q302 3.2 63.6 1.0
S15 A:R8Q302 3.4 61.4 1.0
ND2 A:ASN67 3.4 26.0 0.5
C1 A:R8Q302 3.7 32.7 1.0
C5 A:R8Q302 3.7 38.2 1.0
OD1 A:ASN67 3.9 19.1 0.5
CD A:GLN92 3.9 17.2 1.0
OD1 A:ASN67 4.0 16.9 0.5
CG A:ASN67 4.0 19.0 0.5
CG A:ASN67 4.1 23.7 0.5
C6 A:R8Q302 4.2 37.0 1.0
ND2 A:ASN62 4.3 24.5 1.0
ND1 A:HIS94 4.5 12.2 1.0
O A:HOH575 4.5 38.6 1.0
OE1 A:GLN92 4.5 15.2 1.0
O A:HOH475 4.6 24.0 1.0
CE1 A:HIS94 4.7 11.4 1.0
C17 A:R8Q302 4.7 63.8 1.0
NE2 A:HIS64 4.7 22.2 0.5
O A:HOH660 4.9 39.7 1.0
CG A:GLN92 4.9 16.4 1.0
F14 A:R8Q302 4.9 36.8 1.0
O8 A:R8Q302 5.0 29.9 1.0
O A:HOH474 5.0 34.4 1.0

Fluorine binding site 4 out of 4 in 7aes

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Fluorine binding site 4 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-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-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:55.2
occ:1.00
 F11 A:R8Q302 0.0 55.2 1.0
C2 A:R8Q302 1.4 46.0 1.0
O8 A:R8Q302 2.3 29.9 1.0
C1 A:R8Q302 2.4 32.7 1.0
C3 A:R8Q302 2.4 51.1 1.0
O A:HOH475 2.4 24.0 1.0
O A:HOH470 2.7 29.2 1.0
F13 A:R8Q302 2.7 57.1 1.0
S7 A:R8Q302 3.0 28.1 1.0
C6 A:R8Q302 3.6 37.0 1.0
CE1 A:HIS94 3.6 11.4 1.0
C4 A:R8Q302 3.7 50.7 1.0
NE2 A:HIS94 3.7 11.0 1.0
OG1 A:THR200 3.8 19.7 1.0
ND1 A:HIS94 4.0 12.2 1.0
C5 A:R8Q302 4.1 38.2 1.0
NE2 A:HIS64 4.1 22.2 0.5
O10 A:R8Q302 4.1 28.2 1.0
CD2 A:HIS94 4.2 13.1 1.0
N9 A:R8Q302 4.2 17.0 1.0
CD2 A:HIS64 4.2 22.2 0.5
CG A:HIS94 4.3 11.8 1.0
CG2 A:THR200 4.5 16.8 1.0
O A:HOH474 4.5 34.4 1.0
ZN A:ZN301 4.6 11.7 1.0
NE2 A:GLN92 4.6 21.6 1.0
F12 A:R8Q302 4.7 43.6 1.0
CB A:THR200 4.7 15.0 1.0
OD1 A:ASN67 4.9 19.1 0.5
OD1 A:ASN67 4.9 16.9 0.5
O A:HOH447 5.0 19.5 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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