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Fluorine in PDB 6yh7: Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6yh7 was solved by 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) 40.62 / 1.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.786, 40.969, 71.267, 90, 103.57, 90
R / Rfree (%) 13.3 / 16.3

Other elements in 6yh7:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 6yh7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6yh7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 1 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:12.9
occ:1.00
 F11 A:5EF303 0.0 12.9 1.0
C6 A:5EF303 1.3 12.2 1.0
C7 A:5EF303 2.3 14.3 1.0
C5 A:5EF303 2.4 10.9 1.0
F12 A:5EF303 2.6 17.3 1.0
N4 A:5EF303 2.7 9.3 1.0
ZN A:ZN301 2.9 8.1 1.0
NE2 A:HIS94 3.1 8.1 1.0
CE1 A:HIS96 3.2 8.7 1.0
S1 A:5EF303 3.2 10.1 1.0
CG2 A:THR200 3.2 13.2 1.0
NE2 A:HIS96 3.3 8.6 1.0
C10 A:5EF303 3.6 12.4 1.0
C8 A:5EF303 3.6 15.2 1.0
CD2 A:HIS94 3.6 8.5 1.0
OG1 A:THR200 3.7 15.3 1.0
CE1 A:HIS94 3.8 8.6 1.0
OG1 A:THR199 3.9 8.3 1.0
C9 A:5EF303 4.1 12.6 1.0
O2 A:5EF303 4.1 11.3 1.0
O3 A:5EF303 4.1 10.4 1.0
CB A:THR200 4.1 11.9 1.0
O A:HOH434 4.2 29.0 1.0
ND1 A:HIS96 4.4 9.4 1.0
CG A:HIS94 4.5 8.6 1.0
ND1 A:HIS94 4.5 9.0 1.0
CD2 A:HIS96 4.6 8.9 1.0
F13 A:5EF303 4.7 13.9 1.0
N A:THR200 4.7 9.5 1.0
O A:HOH438 4.8 11.9 1.0
ND1 A:HIS119 4.9 8.3 1.0
S14 A:5EF303 5.0 19.8 1.0
OH A:TYR7 5.0 14.2 1.0

Fluorine binding site 2 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 2 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:17.3
occ:1.00
 F12 A:5EF303 0.0 17.3 1.0
C7 A:5EF303 1.3 14.3 1.0
C6 A:5EF303 2.4 12.2 1.0
C8 A:5EF303 2.4 15.2 1.0
F11 A:5EF303 2.6 12.9 1.0
O15 A:5EF303 2.7 22.6 1.0
S14 A:5EF303 2.9 19.8 1.0
C17 A:5EF303 3.2 21.6 1.0
C9 A:5EF303 3.6 12.6 1.0
CG2 A:THR200 3.6 13.2 1.0
C5 A:5EF303 3.7 10.9 1.0
O A:HOH434 3.8 29.0 1.0
OG1 A:THR200 3.8 15.3 1.0
C10 A:5EF303 4.0 12.4 1.0
O16 A:5EF303 4.2 24.0 1.0
CB A:THR200 4.3 11.9 1.0
O19 A:5EF303 4.3 28.5 1.0
C18 A:5EF303 4.4 22.4 1.0
CD2 A:HIS94 4.4 8.5 1.0
NE2 A:HIS94 4.5 8.1 1.0
CG A:HIS94 4.7 8.6 1.0
CE1 A:HIS94 4.7 8.6 1.0
CB A:SER65 4.8 13.8 1.0
N20 A:5EF303 4.8 15.5 1.0
ND2 A:ASN62 4.8 19.7 1.0
ND1 A:HIS94 4.9 9.0 1.0
CB A:HIS64 4.9 15.5 1.0
CE1 A:HIS96 5.0 8.7 1.0

Fluorine binding site 3 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 3 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:13.9
occ:1.00
 F13 A:5EF303 0.0 13.9 1.0
C10 A:5EF303 1.3 12.4 1.0
C5 A:5EF303 2.3 10.9 1.0
C9 A:5EF303 2.4 12.6 1.0
N20 A:5EF303 2.8 15.5 1.0
O3 A:5EF303 2.9 10.4 1.0
S1 A:5EF303 2.9 10.1 1.0
C21 A:5EF303 3.0 14.3 1.0
O2 A:5EF303 3.0 11.3 1.0
CD2 A:LEU198 3.4 12.3 1.0
C22 A:5EF303 3.5 14.7 1.0
C26 A:5EF303 3.5 16.9 1.0
C6 A:5EF303 3.5 12.2 1.0
C8 A:5EF303 3.6 15.2 1.0
C7 A:5EF303 4.0 14.3 1.0
CG2 A:VAL121 4.1 10.2 1.0
N4 A:5EF303 4.4 9.3 1.0
C25 A:5EF303 4.4 15.8 1.0
CG1 A:VAL121 4.5 10.4 1.0
CE1 A:HIS94 4.5 8.6 1.0
CG A:LEU198 4.5 11.4 1.0
NE2 A:GLN92 4.5 17.4 1.0
F11 A:5EF303 4.7 12.9 1.0
C27 A:5EF303 4.7 18.8 1.0
C23 A:5EF303 4.7 15.4 1.0
CB A:LEU198 4.8 10.1 1.0
OG1 A:THR200 4.8 15.3 1.0
CD1 A:LEU198 4.8 12.5 1.0
CB A:VAL121 4.9 8.9 1.0

Fluorine binding site 4 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 4 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 4 of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:33.6
occ:1.00
 F11 A:5EF304 0.0 33.6 1.0
C6 A:5EF304 1.4 28.5 1.0
C7 A:5EF304 2.3 26.1 1.0
C5 A:5EF304 2.5 29.4 1.0
F12 A:5EF304 2.6 30.9 1.0
O A:HOH512 2.8 18.5 1.0
O2 A:5EF304 2.9 29.6 1.0
S1 A:5EF304 3.3 37.1 1.0
C8 A:5EF304 3.6 26.8 1.0
C10 A:5EF304 3.6 26.7 1.0
O A:HOH656 3.7 44.2 1.0
O A:PRO155 3.7 12.4 1.0
CA A:GLY156 4.0 13.4 1.0
C9 A:5EF304 4.1 26.5 1.0
C A:PRO155 4.2 11.4 1.0
O3 A:5EF304 4.3 26.8 1.0
N A:GLY156 4.4 11.9 1.0
N4 A:5EF304 4.5 22.6 1.0
O A:HOH620 4.5 31.8 1.0
C A:GLY156 4.8 11.7 1.0
F13 A:5EF304 4.8 35.6 1.0
O A:GLY156 4.9 14.1 1.0
S14 A:5EF304 5.0 33.1 1.0

Fluorine binding site 5 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 5 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 5 of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:30.9
occ:1.00
 F12 A:5EF304 0.0 30.9 1.0
C7 A:5EF304 1.3 26.1 1.0
C8 A:5EF304 2.4 26.8 1.0
C6 A:5EF304 2.4 28.5 1.0
F11 A:5EF304 2.6 33.6 1.0
O15 A:5EF304 2.8 46.0 1.0
S14 A:5EF304 2.9 33.1 1.0
C17 A:5EF304 3.0 49.1 1.0
C9 A:5EF304 3.6 26.5 1.0
C5 A:5EF304 3.7 29.4 1.0
CB A:PRO155 3.7 14.7 1.0
C A:PRO155 3.9 11.4 1.0
C10 A:5EF304 4.1 26.7 1.0
O A:PRO155 4.1 12.4 1.0
N A:GLY156 4.1 11.9 1.0
O16 A:5EF304 4.3 49.7 1.0
O A:HOH620 4.4 31.8 1.0
CA A:GLY156 4.4 13.4 1.0
CA A:PRO155 4.4 12.2 1.0
C18 A:5EF304 4.5 57.2 1.0
N20 A:5EF304 4.8 23.5 1.0
O A:HOH512 4.8 18.5 1.0
CG A:PRO155 5.0 18.8 1.0

Fluorine binding site 6 out of 6 in 6yh7

Go back to Fluorine Binding Sites List in 6yh7
Fluorine binding site 6 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-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 6 of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3- Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:35.6
occ:1.00
 F13 A:5EF304 0.0 35.6 1.0
C10 A:5EF304 1.4 26.7 1.0
C5 A:5EF304 2.3 29.4 1.0
C9 A:5EF304 2.4 26.5 1.0
N4 A:5EF304 2.7 22.6 1.0
S1 A:5EF304 2.8 37.1 1.0
N20 A:5EF304 2.9 23.5 1.0
C25 A:5EF304 2.9 37.8 1.0
O3 A:5EF304 2.9 26.8 1.0
C21 A:5EF304 3.0 23.9 1.0
O A:ASP180 3.2 10.6 1.0
CB A:ASP180 3.2 13.1 1.0
N A:GLY183 3.4 10.9 1.0
CA A:GLY183 3.5 12.3 1.0
C6 A:5EF304 3.6 28.5 1.0
C8 A:5EF304 3.7 26.8 1.0
CG A:ASP180 3.7 15.5 1.0
C A:ASP180 4.0 10.5 1.0
OD2 A:ASP180 4.0 25.4 1.0
C7 A:5EF304 4.1 26.1 1.0
CA A:ASP180 4.1 10.6 1.0
O2 A:5EF304 4.2 29.6 1.0
C22 A:5EF304 4.2 26.1 1.0
OD1 A:ASP180 4.3 13.5 1.0
C24 A:5EF304 4.5 30.8 1.0
N A:ASP180 4.5 10.1 1.0
C A:ARG182 4.5 10.3 1.0
F11 A:5EF304 4.8 33.6 1.0
C A:GLY183 4.8 12.5 1.0
CA A:GLY156 4.9 13.4 1.0
N A:ARG182 5.0 10.6 1.0
C23 A:5EF304 5.0 32.9 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-2,5, 6-Trifluoro-4-[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 04:36:13 2024

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