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Fluorine in PDB 6rmx: Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-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-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 6rmx 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) 29.02 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.260, 41.050, 71.770, 90.00, 104.14, 90.00
R / Rfree (%) 17 / 21.3

Other elements in 6rmx:

The structure of Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-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-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide (pdb code 6rmx). 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 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 6rmx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6rmx

Go back to Fluorine Binding Sites List in 6rmx
Fluorine binding site 1 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-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-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:33.7
occ:1.00
 F13 A:5DU303 0.0 33.7 1.0
C9 A:5DU303 1.4 27.2 1.0
C10 A:5DU303 2.4 22.0 1.0
C8 A:5DU303 2.4 25.2 1.0
C15 A:5DU303 2.7 33.9 1.0
N14 A:5DU303 2.7 28.9 1.0
NE2 A:GLN92 3.0 18.9 1.0
C25 A:5DU303 3.1 32.5 1.0
C19 A:5DU303 3.2 33.5 1.0
S24 A:5DU303 3.2 32.2 1.0
C20 A:5DU303 3.5 30.9 1.0
C5 A:5DU303 3.7 19.3 1.0
C7 A:5DU303 3.7 24.0 1.0
ND2 A:ASN67 3.7 28.5 1.0
O A:HOH564 3.8 40.7 1.0
C26 A:5DU303 4.0 32.8 1.0
OD1 A:ASN67 4.0 21.1 1.0
C16 A:5DU303 4.1 37.5 1.0
CD A:GLN92 4.1 15.0 1.0
C6 A:5DU303 4.1 20.0 1.0
C18 A:5DU303 4.2 37.7 1.0
CG A:ASN67 4.2 23.2 1.0
ND1 A:HIS94 4.4 9.3 1.0
C17 A:5DU303 4.4 43.1 1.0
CE1 A:HIS94 4.6 9.3 1.0
OE1 A:GLN92 4.6 13.9 1.0
O27 A:5DU303 4.7 30.5 1.0
C21 A:5DU303 4.7 30.8 1.0
O A:HOH572 4.8 41.4 1.0
F12 A:5DU303 4.8 24.7 1.0
ND2 A:ASN62 4.9 23.4 1.0
CG A:HIS94 5.0 8.5 1.0

Fluorine binding site 2 out of 3 in 6rmx

Go back to Fluorine Binding Sites List in 6rmx
Fluorine binding site 2 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-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-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:24.7
occ:1.00
 F12 A:5DU303 0.0 24.7 1.0
C7 A:5DU303 1.4 24.0 1.0
C6 A:5DU303 2.4 20.0 1.0
C8 A:5DU303 2.4 25.2 1.0
F11 A:5DU303 2.7 21.3 1.0
S24 A:5DU303 2.8 32.2 1.0
CG1 A:VAL200 3.4 14.0 1.0
C5 A:5DU303 3.6 19.3 1.0
C9 A:5DU303 3.7 27.2 1.0
CE1 A:HIS96 3.9 9.4 1.0
OH A:TYR7 3.9 15.1 1.0
C26 A:5DU303 4.0 32.8 1.0
CG2 A:VAL200 4.1 14.0 1.0
C10 A:5DU303 4.2 22.0 1.0
C25 A:5DU303 4.2 32.5 1.0
CB A:HIS64 4.3 17.4 1.0
CB A:VAL200 4.3 12.2 1.0
CB A:ALA65 4.3 13.1 1.0
NE2 A:HIS96 4.5 9.2 1.0
CD2 A:HIS94 4.6 8.8 1.0
ND1 A:HIS96 4.7 9.3 1.0
NE2 A:HIS94 4.7 7.4 1.0
F13 A:5DU303 4.8 33.7 1.0
N A:ALA65 4.9 13.7 1.0
C A:HIS64 5.0 14.0 1.0
ZN A:ZN301 5.0 9.0 1.0
CH2 A:TRP5 5.0 16.7 1.0

Fluorine binding site 3 out of 3 in 6rmx

Go back to Fluorine Binding Sites List in 6rmx
Fluorine binding site 3 out of 3 in the Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-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-[(1S)-2,3-Dihydro- 1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:21.3
occ:1.00
 F11 A:5DU303 0.0 21.3 1.0
C6 A:5DU303 1.4 20.0 1.0
C5 A:5DU303 2.4 19.3 1.0
C7 A:5DU303 2.4 24.0 1.0
N4 A:5DU303 2.5 16.1 1.0
F12 A:5DU303 2.7 24.7 1.0
CE1 A:HIS96 2.9 9.4 1.0
S1 A:5DU303 2.9 18.4 1.0
ZN A:ZN301 3.1 9.0 1.0
OG1 A:THR199 3.2 8.4 1.0
NE2 A:HIS96 3.2 9.2 1.0
CG1 A:VAL200 3.2 14.0 1.0
O3 A:5DU303 3.5 18.6 1.0
C8 A:5DU303 3.6 25.2 1.0
CG2 A:VAL200 3.7 14.0 1.0
C10 A:5DU303 3.7 22.0 1.0
NE2 A:HIS94 3.8 7.4 1.0
CB A:VAL200 4.0 12.2 1.0
O A:HOH457 4.1 10.8 1.0
C9 A:5DU303 4.1 27.2 1.0
ND1 A:HIS96 4.1 9.3 1.0
N A:VAL200 4.1 10.4 1.0
O2 A:5DU303 4.2 20.2 1.0
C A:THR199 4.3 9.1 1.0
CD2 A:HIS94 4.3 8.8 1.0
CB A:THR199 4.5 7.9 1.0
CE1 A:HIS94 4.5 9.3 1.0
OH A:TYR7 4.5 15.1 1.0
OE1 A:GLU106 4.5 8.5 1.0
CD2 A:HIS96 4.6 9.4 1.0
CA A:VAL200 4.7 10.8 1.0
N A:THR199 4.7 8.6 1.0
O A:THR199 4.7 10.4 1.0
CA A:THR199 4.7 8.6 1.0
N14 A:5DU303 4.8 28.9 1.0
ND1 A:HIS119 4.9 8.8 1.0

Reference:

A.Smirnov, E.Manakova, V.Paketuryte. Human Carbonic Anhydrase II Mutant T199V Bound By 2-[(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-3,5, 6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 01:17:30 2024

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