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Fluorine 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:

Zinc (Zn) 4 atoms
Sodium (Na) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 16 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 7agn

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Fluorine binding site 1 out of 16 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 Fluorine with other atoms in the F 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:F302

b:17.5
occ:1.00
 F19 A:RAK302 0.0 17.5 1.0
C10 A:RAK302 1.3 13.6 1.0
C9 A:RAK302 2.3 16.5 1.0
C11 A:RAK302 2.4 10.5 1.0
F16 A:RAK302 2.6 22.3 1.0
O4 A:RAK302 2.6 11.3 1.0
O A:HOH615 2.7 19.2 1.0
O A:HOH499 3.1 19.6 1.0
S2 A:RAK302 3.1 10.6 1.0
CE1 A:HIS94 3.2 9.0 1.0
NE2 A:HIS94 3.4 8.5 1.0
ND1 A:HIS94 3.5 9.1 1.0
C8 A:RAK302 3.6 15.9 1.0
C6 A:RAK302 3.6 13.5 1.0
O A:HOH638 3.6 29.4 1.0
O A:HOH642 3.7 36.6 1.0
CD2 A:HIS94 3.7 8.2 1.0
CG A:HIS94 3.8 8.9 1.0
N1 A:RAK302 4.1 10.2 1.0
C7 A:RAK302 4.1 14.2 1.0
O3 A:RAK302 4.2 11.9 1.0
ZN A:ZN301 4.3 8.2 1.0
OD1 A:ASN67 4.3 15.2 1.0
OG1 A:THR200 4.4 14.0 1.0
F18 A:RAK302 4.7 18.9 1.0
NE2 A:GLN92 4.8 16.4 1.0
CB A:HIS94 4.9 9.9 1.0
O A:HOH495 4.9 38.1 1.0
OE1 A:GLN92 5.0 11.8 1.0

Fluorine binding site 2 out of 16 in 7agn

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Fluorine binding site 2 out of 16 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 Fluorine with other atoms in the F 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
A:F302

b:18.9
occ:1.00
 F18 A:RAK302 0.0 18.9 1.0
C6 A:RAK302 1.3 13.5 1.0
C7 A:RAK302 2.3 14.2 1.0
C11 A:RAK302 2.3 10.5 1.0
F17 A:RAK302 2.6 17.5 1.0
O3 A:RAK302 2.8 11.9 1.0
S2 A:RAK302 3.0 10.6 1.0
C5 A:RAK302 3.0 11.4 1.0
CD2 A:LEU198 3.1 14.8 1.0
N1 A:RAK302 3.3 10.2 1.0
C8 A:RAK302 3.5 15.9 1.0
C10 A:RAK302 3.6 13.6 1.0
C9 A:RAK302 4.0 16.5 1.0
CB A:LEU198 4.1 10.4 1.0
CG A:LEU198 4.1 12.3 1.0
CA A:LEU198 4.1 8.6 1.0
O4 A:RAK302 4.3 11.3 1.0
CG2 A:VAL121 4.5 10.7 1.0
CG2 A:VAL143 4.6 9.7 1.0
F19 A:RAK302 4.7 17.5 1.0
N A:THR199 4.8 8.7 1.0
CD1 A:LEU141 4.8 11.5 1.0
CD1 A:LEU198 4.8 14.8 1.0
CE1 A:HIS94 4.8 9.0 1.0
CG1 A:VAL121 5.0 11.1 1.0
S12 A:RAK302 5.0 20.5 1.0

Fluorine binding site 3 out of 16 in 7agn

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Fluorine binding site 3 out of 16 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 Fluorine with other atoms in the F 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
A:F302

b:22.3
occ:1.00
 F16 A:RAK302 0.0 22.3 1.0
C9 A:RAK302 1.3 16.5 1.0
C10 A:RAK302 2.3 13.6 1.0
C8 A:RAK302 2.3 15.9 1.0
F19 A:RAK302 2.6 17.5 1.0
NE2 A:GLN92 2.8 16.4 1.0
C13 A:RAK302 2.9 25.7 1.0
O A:HOH642 3.0 36.6 1.0
S12 A:RAK302 3.1 20.5 1.0
CD A:GLN92 3.3 12.2 1.0
C11 A:RAK302 3.6 10.5 1.0
C7 A:RAK302 3.6 14.2 1.0
OE1 A:GLN92 3.6 11.8 1.0
OD1 A:ASN67 3.7 15.2 1.0
O A:HOH499 3.7 19.6 1.0
ND1 A:HIS94 3.8 9.1 1.0
C6 A:RAK302 4.0 13.5 1.0
CE1 A:HIS94 4.1 9.0 1.0
C14 A:RAK302 4.2 30.6 1.0
CG A:GLN92 4.2 12.8 1.0
O A:HOH582 4.4 42.6 1.0
CG A:ASN67 4.5 19.2 1.0
CG A:HIS94 4.6 8.9 1.0
F17 A:RAK302 4.7 17.5 1.0
O A:HOH615 4.9 19.2 1.0
O A:HOH638 4.9 29.4 1.0
NE2 A:HIS94 5.0 8.5 1.0

Fluorine binding site 4 out of 16 in 7agn

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Fluorine binding site 4 out of 16 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 Fluorine with other atoms in the F 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
A:F302

b:17.5
occ:1.00
 F17 A:RAK302 0.0 17.5 1.0
C7 A:RAK302 1.3 14.2 1.0
C6 A:RAK302 2.3 13.5 1.0
C8 A:RAK302 2.4 15.9 1.0
F18 A:RAK302 2.6 18.9 1.0
S12 A:RAK302 2.9 20.5 1.0
CG1 A:VAL121 3.2 11.1 1.0
CD1 A:LEU141 3.6 11.5 1.0
C9 A:RAK302 3.6 16.5 1.0
C11 A:RAK302 3.6 10.5 1.0
CZ A:PHE131 3.7 14.9 1.0
CD2 A:LEU198 3.7 14.8 1.0
CE1 A:PHE131 3.8 13.4 1.0
CG2 A:VAL121 3.9 10.7 1.0
CB A:VAL121 4.1 9.8 1.0
C10 A:RAK302 4.1 13.6 1.0
C13 A:RAK302 4.3 25.7 1.0
F16 A:RAK302 4.7 22.3 1.0
CG A:LEU141 5.0 10.6 1.0

Fluorine binding site 5 out of 16 in 7agn

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Fluorine binding site 5 out of 16 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 Fluorine with other atoms in the F binding site number 5 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:F302

b:16.2
occ:1.00
 F19 B:RAK302 0.0 16.2 1.0
C10 B:RAK302 1.3 12.3 1.0
C9 B:RAK302 2.3 13.1 1.0
C11 B:RAK302 2.4 11.2 1.0
F16 B:RAK302 2.6 18.3 1.0
O4 B:RAK302 2.6 10.7 1.0
O B:HOH614 2.7 18.2 1.0
O B:HOH554 3.0 18.6 1.0
S2 B:RAK302 3.1 9.6 1.0
CE1 B:HIS94 3.1 8.0 1.0
NE2 B:HIS94 3.3 7.8 1.0
ND1 B:HIS94 3.4 8.2 1.0
C6 B:RAK302 3.6 11.9 1.0
C8 B:RAK302 3.6 14.8 1.0
CD2 B:HIS94 3.7 7.5 1.0
O B:HOH627 3.7 24.7 1.0
O B:HOH630 3.7 37.2 1.0
CG B:HIS94 3.8 7.7 1.0
N1 B:RAK302 4.1 8.6 1.0
C7 B:RAK302 4.1 12.2 1.0
O3 B:RAK302 4.2 10.7 1.0
ZN B:ZN301 4.3 7.4 1.0
OD1 B:ASN67 4.4 12.0 1.0
OG1 B:THR200 4.5 13.0 1.0
F18 B:RAK302 4.7 17.7 1.0
CB B:HIS94 4.9 8.4 1.0
NE2 B:GLN92 5.0 14.0 1.0
OE1 B:GLN92 5.0 10.8 1.0

Fluorine binding site 6 out of 16 in 7agn

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Fluorine binding site 6 out of 16 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 Fluorine with other atoms in the F binding site number 6 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:F302

b:17.7
occ:1.00
 F18 B:RAK302 0.0 17.7 1.0
C6 B:RAK302 1.3 11.9 1.0
C7 B:RAK302 2.3 12.2 1.0
C11 B:RAK302 2.3 11.2 1.0
F17 B:RAK302 2.6 16.8 1.0
O3 B:RAK302 2.8 10.7 1.0
S2 B:RAK302 3.0 9.6 1.0
C5 B:RAK302 3.0 12.1 1.0
CD2 B:LEU198 3.1 13.4 1.0
N1 B:RAK302 3.3 8.6 1.0
C8 B:RAK302 3.5 14.8 1.0
C10 B:RAK302 3.5 12.3 1.0
C9 B:RAK302 4.0 13.1 1.0
CB B:LEU198 4.1 9.3 1.0
CA B:LEU198 4.1 7.2 1.0
CG B:LEU198 4.2 10.7 1.0
O4 B:RAK302 4.3 10.7 1.0
CG2 B:VAL121 4.6 9.8 1.0
F19 B:RAK302 4.7 16.2 1.0
CG2 B:VAL143 4.7 9.3 1.0
CD1 B:LEU141 4.8 10.5 1.0
N B:THR199 4.8 7.3 1.0
CD1 B:LEU198 4.8 13.0 1.0
CE1 B:HIS94 4.9 8.0 1.0
O B:HOH731 4.9 50.8 1.0
S12 B:RAK302 5.0 16.6 1.0
CG1 B:VAL121 5.0 9.7 1.0

Fluorine binding site 7 out of 16 in 7agn

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Fluorine binding site 7 out of 16 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 Fluorine with other atoms in the F binding site number 7 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:F302

b:18.3
occ:1.00
 F16 B:RAK302 0.0 18.3 1.0
C9 B:RAK302 1.3 13.1 1.0
C10 B:RAK302 2.3 12.3 1.0
C8 B:RAK302 2.4 14.8 1.0
F19 B:RAK302 2.6 16.2 1.0
NE2 B:GLN92 2.9 14.0 1.0
C13 B:RAK302 3.0 26.7 1.0
O B:HOH630 3.0 37.2 1.0
S12 B:RAK302 3.1 16.6 1.0
CD B:GLN92 3.3 11.9 1.0
C7 B:RAK302 3.6 12.2 1.0
OE1 B:GLN92 3.6 10.8 1.0
C11 B:RAK302 3.6 11.2 1.0
O B:HOH554 3.6 18.6 1.0
OD1 B:ASN67 3.6 12.0 1.0
ND1 B:HIS94 3.8 8.2 1.0
C6 B:RAK302 4.0 11.9 1.0
CE1 B:HIS94 4.0 8.0 1.0
C14 B:RAK302 4.3 34.3 1.0
CG B:GLN92 4.3 10.8 1.0
O B:HOH565 4.5 33.3 1.0
CG B:HIS94 4.6 7.7 1.0
CG B:ASN67 4.6 15.3 1.0
F17 B:RAK302 4.7 16.8 1.0
NE2 B:HIS94 4.9 7.8 1.0
O B:HOH731 4.9 50.8 1.0
O B:HOH614 4.9 18.2 1.0
O B:HOH627 5.0 24.7 1.0

Fluorine binding site 8 out of 16 in 7agn

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Fluorine binding site 8 out of 16 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 Fluorine with other atoms in the F binding site number 8 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:F302

b:16.8
occ:1.00
 F17 B:RAK302 0.0 16.8 1.0
C7 B:RAK302 1.3 12.2 1.0
C8 B:RAK302 2.3 14.8 1.0
C6 B:RAK302 2.3 11.9 1.0
F18 B:RAK302 2.6 17.7 1.0
S12 B:RAK302 2.9 16.6 1.0
CG1 B:VAL121 3.2 9.7 1.0
C9 B:RAK302 3.6 13.1 1.0
CD1 B:LEU141 3.6 10.5 1.0
C11 B:RAK302 3.6 11.2 1.0
CZ B:PHE131 3.7 12.7 1.0
CE2 B:PHE131 3.7 12.8 1.0
CD2 B:LEU198 3.8 13.4 1.0
CG2 B:VAL121 3.9 9.8 1.0
C10 B:RAK302 4.0 12.3 1.0
O B:HOH731 4.1 50.8 1.0
CB B:VAL121 4.2 8.2 1.0
C13 B:RAK302 4.3 26.7 1.0
F16 B:RAK302 4.7 18.3 1.0
CE1 B:PHE131 5.0 13.4 1.0
CG B:LEU141 5.0 9.8 1.0

Fluorine binding site 9 out of 16 in 7agn

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Fluorine binding site 9 out of 16 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 Fluorine with other atoms in the F binding site number 9 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:F302

b:17.6
occ:1.00
 F19 C:RAK302 0.0 17.6 1.0
C10 C:RAK302 1.3 12.5 1.0
C9 C:RAK302 2.3 12.7 1.0
C11 C:RAK302 2.4 10.9 1.0
F16 C:RAK302 2.7 15.6 1.0
O3 C:RAK302 2.8 10.9 1.0
S2 C:RAK302 3.0 9.8 1.0
C5 C:RAK302 3.0 12.3 1.0
CD2 C:LEU198 3.1 12.9 1.0
N1 C:RAK302 3.3 8.8 1.0
C6 C:RAK302 3.6 11.9 1.0
C8 C:RAK302 3.6 15.2 1.0
CB C:LEU198 4.0 9.0 1.0
C7 C:RAK302 4.1 12.9 1.0
CA C:LEU198 4.1 7.4 1.0
CG C:LEU198 4.1 11.0 1.0
O4 C:RAK302 4.4 10.4 1.0
CG2 C:VAL121 4.6 9.0 1.0
CG2 C:VAL143 4.7 9.7 1.0
N C:THR199 4.7 7.5 1.0
F18 C:RAK302 4.8 14.9 1.0
CD1 C:LEU141 4.8 9.8 1.0
CD1 C:LEU198 4.8 13.7 1.0
CE1 C:HIS94 4.9 7.2 1.0
C C:LEU198 4.9 7.0 1.0

Fluorine binding site 10 out of 16 in 7agn

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Fluorine binding site 10 out of 16 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 Fluorine with other atoms in the F binding site number 10 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:F302

b:14.9
occ:1.00
 F18 C:RAK302 0.0 14.9 1.0
C6 C:RAK302 1.3 11.9 1.0
C7 C:RAK302 2.3 12.9 1.0
C11 C:RAK302 2.4 10.9 1.0
F17 C:RAK302 2.6 17.6 1.0
O4 C:RAK302 2.7 10.4 1.0
O C:HOH610 2.7 17.9 1.0
O C:HOH529 3.1 17.9 1.0
CE1 C:HIS94 3.1 7.2 1.0
S2 C:RAK302 3.1 9.8 1.0
NE2 C:HIS94 3.3 7.4 1.0
ND1 C:HIS94 3.4 7.8 1.0
C8 C:RAK302 3.6 15.2 1.0
C10 C:RAK302 3.6 12.5 1.0
CD2 C:HIS94 3.7 6.5 1.0
O C:HOH628 3.7 38.6 1.0
O C:HOH595 3.8 25.9 1.0
CG C:HIS94 3.8 7.4 1.0
C9 C:RAK302 4.1 12.7 1.0
N1 C:RAK302 4.1 8.8 1.0
O3 C:RAK302 4.2 10.9 1.0
OD1 C:ASN67 4.3 7.5 0.5
ZN C:ZN301 4.3 7.3 1.0
OG1 C:THR200 4.5 12.4 1.0
ND2 C:ASN67 4.5 21.4 0.5
OD1 C:ASN67 4.6 14.8 0.5
F19 C:RAK302 4.8 17.6 1.0
CB C:HIS94 4.9 8.2 1.0
NE2 C:GLN92 4.9 13.9 1.0
CG C:ASN67 4.9 15.0 0.5
OE1 C:GLN92 4.9 10.6 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 05:40:28 2024

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