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Fluorine in PDB 6rof: Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide, PDB code: 6rof was solved by A.Smirnov, V.Paketuryte, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.16 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.350, 41.460, 71.950, 90.00, 104.26, 90.00
R / Rfree (%) 15.5 / 19.2

Other elements in 6rof:

The structure of Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide (pdb code 6rof). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide, PDB code: 6rof:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 1 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:11.6
occ:0.70
 F18 A:V90304 0.0 11.6 0.7
C21 A:V90304 1.0 9.3 0.3
C5 A:V90304 1.4 9.9 0.7
C20 A:V90304 1.9 9.1 0.3
C6 A:V90304 2.4 10.1 0.7
C4 A:V90304 2.4 9.3 0.7
C22 A:V90304 2.4 8.9 0.3
F18 A:V90304 2.5 8.8 0.3
N7 A:V90304 2.7 8.8 0.7
C19 A:V90304 3.0 9.5 0.7
C13 A:V90304 3.0 12.7 0.7
C5 A:V90304 3.0 9.1 0.3
C19 A:V90304 3.1 8.9 0.3
S12 A:V90304 3.1 11.5 0.7
O A:HOH665 3.1 20.9 1.0
NE2 A:GLN92 3.2 14.3 1.0
ND2 A:ASN67 3.4 19.9 1.0
C23 A:V90304 3.6 8.7 0.3
C4 A:V90304 3.6 8.1 0.3
C1 A:V90304 3.6 9.6 0.7
C3 A:V90304 3.7 7.6 0.7
C20 A:V90304 3.7 10.5 0.7
C6 A:V90304 3.8 9.5 0.3
N7 A:V90304 3.8 7.9 0.3
O A:HOH644 3.9 18.7 1.0
C14 A:V90304 3.9 14.1 0.7
OD1 A:ASN67 4.0 11.5 1.0
C21 A:V90304 4.1 11.9 0.7
C2 A:V90304 4.1 8.8 0.7
CG A:ASN67 4.1 11.6 1.0
S12 A:V90304 4.2 12.5 0.3
C26 A:V90304 4.2 10.8 0.7
CD A:GLN92 4.2 9.9 1.0
C26 A:V90304 4.3 8.9 0.3
C24 A:V90304 4.4 9.1 0.3
ND1 A:HIS94 4.5 5.4 1.0
O15 A:V90304 4.6 17.0 0.7
CE1 A:HIS94 4.6 4.9 1.0
C3 A:V90304 4.7 7.2 0.3
OE1 A:GLN92 4.7 8.7 1.0
C1 A:V90304 4.8 8.8 0.3
F17 A:V90304 4.8 12.1 0.7
ND2 A:ASN62 4.8 13.4 1.0
C25 A:V90304 4.8 9.3 0.3
C23 A:V90304 4.8 13.5 0.7
O A:HOH615 4.9 23.2 1.0
CG A:HIS94 5.0 5.5 1.0

Fluorine binding site 2 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 2 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:8.8
occ:0.30
 F18 A:V90304 0.0 8.8 0.3
C5 A:V90304 1.3 9.1 0.3
C20 A:V90304 1.5 10.5 0.7
C21 A:V90304 1.9 11.9 0.7
C19 A:V90304 2.1 9.5 0.7
C4 A:V90304 2.2 9.3 0.7
C5 A:V90304 2.2 9.9 0.7
C4 A:V90304 2.3 8.1 0.3
C6 A:V90304 2.4 9.5 0.3
N7 A:V90304 2.5 8.8 0.7
F18 A:V90304 2.5 11.6 0.7
C19 A:V90304 2.8 8.9 0.3
C21 A:V90304 2.8 9.3 0.3
N7 A:V90304 2.8 7.9 0.3
C20 A:V90304 2.9 9.1 0.3
C6 A:V90304 3.0 10.1 0.7
C3 A:V90304 3.0 7.6 0.7
S12 A:V90304 3.0 12.5 0.3
C22 A:V90304 3.3 13.6 0.7
C13 A:V90304 3.5 15.3 0.3
CG2 A:VAL200 3.5 8.5 1.0
O15 A:V90304 3.5 18.2 0.3
C26 A:V90304 3.5 10.8 0.7
C3 A:V90304 3.6 7.2 0.3
C14 A:V90304 3.6 14.1 0.7
C1 A:V90304 3.6 8.8 0.3
C2 A:V90304 3.6 8.8 0.7
C1 A:V90304 3.7 9.6 0.7
C13 A:V90304 3.7 12.7 0.7
C23 A:V90304 3.8 13.5 0.7
C14 A:V90304 3.8 17.0 0.3
C22 A:V90304 3.9 8.9 0.3
O15 A:V90304 4.0 17.0 0.7
C2 A:V90304 4.1 7.9 0.3
C25 A:V90304 4.1 12.0 0.7
C23 A:V90304 4.2 8.7 0.3
S8 A:V90304 4.2 8.0 0.7
C26 A:V90304 4.2 8.9 0.3
S12 A:V90304 4.2 11.5 0.7
O9 A:V90304 4.3 6.9 0.7
O A:HOH665 4.4 20.9 1.0
C24 A:V90304 4.5 13.8 0.7
O10 A:V90304 4.6 7.6 0.7
C25 A:V90304 4.7 9.3 0.3
F16 A:V90304 4.7 9.2 0.7
F17 A:V90304 4.8 9.0 0.3
NE2 A:GLN92 4.8 14.3 1.0
F17 A:V90304 4.8 12.1 0.7
O A:HOH404 4.8 18.1 1.0
CB A:VAL200 4.9 7.8 1.0
C24 A:V90304 5.0 9.1 0.3

Fluorine binding site 3 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 3 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:12.1
occ:0.70
 F17 A:V90304 0.0 12.1 0.7
C25 A:V90304 0.6 9.3 0.3
C26 A:V90304 1.1 8.9 0.3
C1 A:V90304 1.3 9.6 0.7
C24 A:V90304 1.8 9.1 0.3
C2 A:V90304 2.3 8.8 0.7
C19 A:V90304 2.3 8.9 0.3
C6 A:V90304 2.4 10.1 0.7
F16 A:V90304 2.6 9.2 0.7
C23 A:V90304 2.9 8.7 0.3
S12 A:V90304 2.9 11.5 0.7
C20 A:V90304 3.1 9.1 0.3
N7 A:V90304 3.4 7.9 0.3
CG1 A:VAL200 3.4 8.9 1.0
C3 A:V90304 3.6 7.6 0.7
OH A:TYR7 3.6 10.3 1.0
C5 A:V90304 3.6 9.9 0.7
C22 A:V90304 3.7 8.9 0.3
CE1 A:HIS96 3.8 6.1 1.0
C21 A:V90304 3.9 9.3 0.3
C4 A:V90304 4.1 9.3 0.7
CG2 A:VAL200 4.2 8.5 1.0
C14 A:V90304 4.2 14.1 0.7
C13 A:V90304 4.3 12.7 0.7
CB A:HIS64 4.3 10.6 1.0
CB A:VAL200 4.4 7.8 1.0
CB A:ALA65 4.4 8.2 1.0
NE2 A:HIS96 4.5 5.5 1.0
ND1 A:HIS96 4.6 5.9 1.0
CD2 A:HIS94 4.6 5.6 1.0
N11 A:V90304 4.7 5.6 0.3
NE2 A:HIS94 4.7 4.8 1.0
C4 A:V90304 4.7 8.1 0.3
F18 A:V90304 4.8 11.6 0.7
CZ A:TYR7 4.8 9.5 1.0
F18 A:V90304 4.8 8.8 0.3
O A:HOH477 4.9 7.7 1.0
ZN A:ZN301 5.0 6.0 1.0

Fluorine binding site 4 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 4 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:9.0
occ:0.30
 F17 A:V90304 0.0 9.0 0.3
C1 A:V90304 1.4 8.8 0.3
C26 A:V90304 1.7 10.8 0.7
C25 A:V90304 1.9 12.0 0.7
C2 A:V90304 2.4 7.9 0.3
C6 A:V90304 2.4 9.5 0.3
F16 A:V90304 2.7 7.8 0.3
C19 A:V90304 2.9 9.5 0.7
S12 A:V90304 3.0 12.5 0.3
CD1 A:LEU141 3.0 8.9 1.0
CD2 A:LEU198 3.2 10.1 1.0
C24 A:V90304 3.4 13.8 0.7
N7 A:V90304 3.5 8.8 0.7
C20 A:V90304 3.6 10.5 0.7
CG1 A:VAL121 3.6 6.3 1.0
C3 A:V90304 3.6 7.2 0.3
CZ A:PHE131 3.7 18.0 0.5
C5 A:V90304 3.7 9.1 0.3
CE1 A:PHE131 3.8 17.0 0.5
CZ A:PHE131 4.0 10.8 0.5
CE1 A:PHE131 4.0 10.8 0.5
C13 A:V90304 4.1 15.3 0.3
O10 A:V90304 4.1 7.6 0.7
C4 A:V90304 4.2 8.1 0.3
CG A:LEU141 4.4 8.8 1.0
CG A:LEU198 4.5 7.8 1.0
C23 A:V90304 4.5 13.5 0.7
CG2 A:VAL121 4.6 6.0 1.0
CD1 A:LEU198 4.7 9.5 1.0
C21 A:V90304 4.7 11.9 0.7
CB A:VAL121 4.7 5.9 1.0
CG1 A:VAL135 4.8 13.8 1.0
C22 A:V90304 4.8 13.6 0.7
F18 A:V90304 4.8 8.8 0.3
CD2 A:LEU141 4.8 11.0 1.0
C4 A:V90304 4.8 9.3 0.7
CE2 A:PHE131 4.9 18.5 0.5

Fluorine binding site 5 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 5 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:9.2
occ:0.70
 F16 A:V90304 0.0 9.2 0.7
C2 A:V90304 1.3 8.8 0.7
C26 A:V90304 1.8 8.9 0.3
N7 A:V90304 2.2 7.9 0.3
C3 A:V90304 2.3 7.6 0.7
N11 A:V90304 2.3 5.6 0.3
C1 A:V90304 2.4 9.6 0.7
C19 A:V90304 2.4 8.9 0.3
F17 A:V90304 2.6 12.1 0.7
N11 A:V90304 2.7 6.6 0.7
CE1 A:HIS96 2.9 6.1 1.0
S8 A:V90304 3.0 8.0 0.7
C25 A:V90304 3.0 9.3 0.3
OG1 A:THR199 3.1 6.1 1.0
ZN A:ZN301 3.2 6.0 1.0
NE2 A:HIS96 3.3 5.5 1.0
CG1 A:VAL200 3.3 8.9 1.0
O9 A:V90304 3.4 6.9 0.7
C4 A:V90304 3.5 8.1 0.3
C6 A:V90304 3.6 10.1 0.7
C4 A:V90304 3.6 9.3 0.7
C20 A:V90304 3.7 9.1 0.3
CG2 A:VAL200 3.7 8.5 1.0
S8 A:V90304 3.8 6.2 0.3
NE2 A:HIS94 3.9 4.8 1.0
O A:HOH477 3.9 7.7 1.0
CB A:VAL200 4.0 7.8 1.0
C5 A:V90304 4.1 9.9 0.7
C3 A:V90304 4.1 7.2 0.3
ND1 A:HIS96 4.1 5.9 1.0
N A:VAL200 4.2 7.3 1.0
OH A:TYR7 4.3 10.3 1.0
C A:THR199 4.3 6.7 1.0
O10 A:V90304 4.3 7.6 0.7
C24 A:V90304 4.3 9.1 0.3
CB A:THR199 4.4 6.2 1.0
CD2 A:HIS94 4.5 5.6 1.0
O9 A:V90304 4.5 5.9 0.3
OE1 A:GLU106 4.6 7.3 1.0
C5 A:V90304 4.6 9.1 0.3
CD2 A:HIS96 4.7 6.2 1.0
CE1 A:HIS94 4.7 4.9 1.0
O A:THR199 4.7 7.2 1.0
CA A:THR199 4.7 6.4 1.0
N A:THR199 4.7 5.7 1.0
CA A:VAL200 4.7 7.6 1.0
F18 A:V90304 4.7 8.8 0.3
N7 A:V90304 4.8 8.8 0.7
O10 A:V90304 4.9 5.6 0.3
C21 A:V90304 5.0 9.3 0.3
OE2 A:GLU106 5.0 7.5 1.0

Fluorine binding site 6 out of 6 in 6rof

Go back to Fluorine Binding Sites List in 6rof
Fluorine binding site 6 out of 6 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]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 Mutant T199V Bound By 2-(Cyclooctylamino)- 3,5,6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:7.8
occ:0.30
 F16 A:V90304 0.0 7.8 0.3
C2 A:V90304 1.3 7.9 0.3
O10 A:V90304 2.2 7.6 0.7
C3 A:V90304 2.3 7.2 0.3
C1 A:V90304 2.4 8.8 0.3
F17 A:V90304 2.7 9.0 0.3
S8 A:V90304 2.8 6.2 0.3
O10 A:V90304 2.8 5.6 0.3
O9 A:V90304 3.0 5.9 0.3
S8 A:V90304 3.3 8.0 0.7
CD2 A:LEU198 3.3 10.1 1.0
CG2 A:VAL143 3.4 7.1 1.0
O9 A:V90304 3.5 6.9 0.7
C6 A:V90304 3.6 9.5 0.3
C4 A:V90304 3.6 8.1 0.3
C26 A:V90304 3.6 10.8 0.7
N7 A:V90304 3.7 8.8 0.7
CG2 A:VAL121 3.8 6.0 1.0
CG1 A:VAL121 4.0 6.3 1.0
CD1 A:LEU141 4.0 8.9 1.0
C19 A:V90304 4.1 9.5 0.7
C5 A:V90304 4.1 9.1 0.3
C25 A:V90304 4.4 12.0 0.7
N11 A:V90304 4.5 6.6 0.7
CB A:VAL121 4.5 5.9 1.0
N11 A:V90304 4.5 5.6 0.3
C20 A:V90304 4.5 10.5 0.7
C3 A:V90304 4.5 7.6 0.7
C4 A:V90304 4.5 9.3 0.7
CG2 A:VAL207 4.5 8.0 1.0
CG A:LEU198 4.7 7.8 1.0
CA A:LEU198 4.7 6.5 1.0
CB A:VAL143 4.7 6.1 1.0
N7 A:V90304 4.7 7.9 0.3
CG1 A:VAL143 4.8 6.8 1.0
CB A:LEU198 4.9 7.5 1.0

Reference:

A.Smirnov, E.Manakova, V.Paketuryte. Human Carbonic Anhydrase II Mutant T199V Bound By 2-(Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 01:17:31 2024

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