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

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II Mutant T199V Bound By 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 6rmy 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) 39.80 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.190, 41.290, 71.970, 90.00, 104.22, 90.00
R / Rfree (%) 16.5 / 20.5

Other elements in 6rmy:

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

Zinc (Zn) 1 atom

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 3 in 6rmy

Go back to Fluorine Binding Sites List in 6rmy
Fluorine binding site 1 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]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 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:10.8
occ:1.00
 F20 A:V14302 0.0 10.8 1.0
C5 A:V14302 1.3 10.9 1.0
C4 A:V14302 2.3 10.0 1.0
C6 A:V14302 2.4 13.1 1.0
C14 A:V14302 2.7 12.2 1.0
N10 A:V14302 2.8 7.6 1.0
N19 A:V14302 2.8 12.5 1.0
S7 A:V14302 3.0 9.2 1.0
C28 A:V14302 3.3 14.2 1.0
CG2 A:VAL200 3.3 10.4 1.0
NE2 A:HIS94 3.4 5.7 1.0
ZN A:ZN301 3.5 7.3 1.0
C26 A:V14302 3.5 12.2 1.0
CG1 A:VAL200 3.5 11.7 1.0
CE1 A:HIS94 3.5 6.5 1.0
C1 A:V14302 3.6 13.4 1.0
C3 A:V14302 3.6 10.3 1.0
C27 A:V14302 3.9 13.4 1.0
O9 A:V14302 4.0 9.4 1.0
O8 A:V14302 4.0 9.2 1.0
C2 A:V14302 4.1 12.9 1.0
CB A:VAL200 4.1 9.9 1.0
C22 A:V14302 4.1 14.1 1.0
CD2 A:HIS94 4.2 6.8 1.0
CE1 A:HIS96 4.4 7.9 1.0
NE2 A:HIS96 4.4 7.4 1.0
ND1 A:HIS94 4.4 6.9 1.0
C25 A:V14302 4.5 13.2 1.0
OG1 A:THR199 4.5 7.3 1.0
C24 A:V14302 4.5 13.1 1.0
F12 A:V14302 4.7 12.7 1.0
CG A:HIS94 4.7 6.2 1.0
N A:VAL200 4.9 8.7 1.0
C23 A:V14302 4.9 13.5 1.0

Fluorine binding site 2 out of 3 in 6rmy

Go back to Fluorine Binding Sites List in 6rmy
Fluorine binding site 2 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]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 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:12.7
occ:1.00
 F12 A:V14302 0.0 12.7 1.0
C3 A:V14302 1.3 10.3 1.0
C2 A:V14302 2.3 12.9 1.0
C4 A:V14302 2.4 10.0 1.0
F13 A:V14302 2.6 14.1 1.0
O9 A:V14302 2.9 9.4 1.0
S7 A:V14302 2.9 9.2 1.0
O8 A:V14302 3.0 9.2 1.0
CD2 A:LEU198 3.3 9.5 1.0
C1 A:V14302 3.6 13.4 1.0
C5 A:V14302 3.6 10.9 1.0
CG2 A:VAL143 3.6 8.6 1.0
CG2 A:VAL121 3.7 8.7 1.0
CG1 A:VAL121 3.9 8.6 1.0
CD1 A:LEU141 4.0 11.2 1.0
C6 A:V14302 4.1 13.1 1.0
CB A:VAL121 4.4 8.4 1.0
N10 A:V14302 4.5 7.6 1.0
CG A:LEU198 4.6 9.0 1.0
F20 A:V14302 4.7 10.8 1.0
CA A:LEU198 4.8 8.0 1.0
CG2 A:VAL207 4.8 8.0 1.0
CB A:VAL143 4.9 8.0 1.0
CB A:LEU198 4.9 8.6 1.0
CG1 A:VAL143 5.0 8.6 1.0
CE1 A:HIS94 5.0 6.5 1.0
S11 A:V14302 5.0 17.4 1.0

Fluorine binding site 3 out of 3 in 6rmy

Go back to Fluorine Binding Sites List in 6rmy
Fluorine binding site 3 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]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 3-(Cyclooctylamino)- 2,5,6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:14.1
occ:1.00
 F13 A:V14302 0.0 14.1 1.0
C2 A:V14302 1.4 12.9 1.0
C3 A:V14302 2.3 10.3 1.0
C1 A:V14302 2.4 13.4 1.0
F12 A:V14302 2.6 12.7 1.0
O16 A:V14302 2.7 19.8 1.0
S11 A:V14302 2.9 17.4 1.0
CZ A:PHE131 3.4 17.0 1.0
C15 A:V14302 3.4 17.5 1.0
CG1 A:VAL121 3.4 8.6 1.0
C4 A:V14302 3.6 10.0 1.0
CD1 A:LEU141 3.6 11.2 1.0
C6 A:V14302 3.7 13.1 1.0
CD2 A:LEU198 3.7 9.5 1.0
CE2 A:PHE131 3.7 14.8 1.0
C5 A:V14302 4.1 10.9 1.0
C18 A:V14302 4.2 21.8 1.0
CG2 A:VAL121 4.2 8.7 1.0
O17 A:V14302 4.4 19.2 1.0
CB A:VAL121 4.4 8.4 1.0
CE1 A:PHE131 4.5 18.6 1.0
N19 A:V14302 4.8 12.5 1.0
S7 A:V14302 5.0 9.2 1.0
CG A:LEU198 5.0 9.0 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis, V.Paketuryte. Human Carbonic Anhydrase II Mutant T199V Bound By 3-(Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 01:17:30 2024

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