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Fluorine in PDB 5ogj: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 5ogj was solved by E.Manakova, A.Smirnov, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.89 / 1.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.445, 57.244, 159.782, 90.00, 90.00, 90.00
R / Rfree (%) 13.2 / 15.5

Other elements in 5ogj:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide (pdb code 5ogj). 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 Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 5ogj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5ogj

Go back to Fluorine Binding Sites List in 5ogj
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F308

b:47.4
occ:1.00
 F18 B:V90308 0.0 47.4 1.0
C5 B:V90308 1.4 40.1 1.0
C6 B:V90308 2.4 38.4 1.0
C4 B:V90308 2.4 42.2 1.0
N7 B:V90308 2.8 40.8 1.0
C13 B:V90308 2.8 24.6 1.0
C14 B:V90308 2.9 41.5 1.0
S12 B:V90308 2.9 31.4 1.0
C19 B:V90308 3.0 39.3 1.0
O B:HOH566 3.1 31.7 1.0
C20 B:V90308 3.3 39.5 1.0
C1 B:V90308 3.7 29.8 1.0
C3 B:V90308 3.7 42.3 1.0
CD1 B:LEU200 3.8 10.4 1.0
O15 B:V90308 4.1 24.5 1.0
C2 B:V90308 4.2 32.3 1.0
CG2 B:VAL202 4.3 9.4 1.0
C21 B:V90308 4.4 32.2 1.0
C26 B:V90308 4.4 39.9 1.0
CD2 B:LEU200 4.5 9.8 1.0
O B:HOH601 4.5 36.1 1.0
F17 B:V90308 4.7 20.7 1.0
CG B:LEU200 4.7 8.7 1.0
CD B:PRO204 4.9 10.4 1.0
CZ B:PHE133 4.9 22.6 1.0
O B:PRO203 5.0 9.6 1.0
CE2 B:PHE133 5.0 26.3 1.0

Fluorine binding site 2 out of 6 in 5ogj

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Fluorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F308

b:20.7
occ:1.00
 F17 B:V90308 0.0 20.7 1.0
C1 B:V90308 1.3 29.8 1.0
C6 B:V90308 2.3 38.4 1.0
C2 B:V90308 2.3 32.3 1.0
F16 B:V90308 2.7 34.1 1.0
S12 B:V90308 2.9 31.4 1.0
NE2 B:GLN94 3.0 10.7 0.5
CD B:GLN94 3.2 7.6 0.5
CB B:GLN94 3.2 8.8 0.5
CD B:GLN94 3.4 18.1 0.5
OE1 B:GLN94 3.5 14.9 0.5
NE2 B:GLN94 3.5 19.0 0.5
CG1 B:VAL123 3.5 7.9 1.0
C5 B:V90308 3.6 40.1 1.0
CB B:GLN94 3.6 10.4 0.5
C3 B:V90308 3.6 42.3 1.0
OE1 B:GLN94 3.7 11.5 0.5
CB B:VAL123 3.7 6.0 1.0
CG2 B:VAL123 3.7 7.1 1.0
CZ B:PHE133 3.8 22.6 1.0
CG B:GLN94 3.8 9.6 0.5
CG B:GLN94 3.9 14.5 0.5
C4 B:V90308 4.1 42.2 1.0
CE1 B:PHE133 4.1 16.5 1.0
CG B:ARG93 4.3 15.8 1.0
C13 B:V90308 4.4 24.6 1.0
O15 B:V90308 4.4 24.5 1.0
CE2 B:PHE133 4.5 26.3 1.0
C14 B:V90308 4.5 41.5 1.0
O B:HOH601 4.6 36.1 1.0
CA B:GLN94 4.7 7.4 0.5
F18 B:V90308 4.7 47.4 1.0
CA B:GLN94 4.9 6.9 0.5
N B:GLN94 4.9 6.5 0.5
N11 B:V90308 4.9 50.4 1.0

Fluorine binding site 3 out of 6 in 5ogj

Go back to Fluorine Binding Sites List in 5ogj
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F308

b:34.1
occ:1.00
 F16 B:V90308 0.0 34.1 1.0
C2 B:V90308 1.4 32.3 1.0
N11 B:V90308 2.3 50.4 1.0
C1 B:V90308 2.4 29.8 1.0
C3 B:V90308 2.5 42.3 1.0
F17 B:V90308 2.7 20.7 1.0
NE B:ARG93 3.1 25.9 1.0
S8 B:V90308 3.1 59.0 1.0
CG B:ARG93 3.3 15.8 1.0
OE1 B:GLN94 3.3 14.9 0.5
O B:HOH415 3.3 32.7 1.0
C6 B:V90308 3.7 38.4 1.0
CD B:ARG93 3.7 22.6 1.0
C4 B:V90308 3.7 42.2 1.0
CE2 B:PHE133 3.8 26.3 1.0
CZ B:PHE133 3.9 22.6 1.0
CD B:GLN94 3.9 7.6 0.5
CB B:GLN94 3.9 8.8 0.5
CB B:GLN94 4.0 10.4 0.5
O10 B:V90308 4.0 0.8 1.0
CZ B:ARG93 4.1 30.1 1.0
O B:HOH601 4.1 36.1 1.0
CD2 B:PHE133 4.1 20.8 1.0
NH2 B:ARG93 4.2 44.7 1.0
C5 B:V90308 4.2 40.1 1.0
O9 B:V90308 4.3 0.8 1.0
CE1 B:PHE133 4.3 16.5 1.0
CG B:GLN94 4.3 14.5 0.5
CG B:GLN94 4.5 9.6 0.5
NE2 B:GLN94 4.5 10.7 0.5
CG B:PHE133 4.5 15.3 1.0
NE2 B:GLN94 4.6 19.0 0.5
CD B:GLN94 4.7 18.1 0.5
CD1 B:PHE133 4.7 15.1 1.0
CB B:ARG93 4.7 12.3 1.0
OD1 B:ASP71 4.8 20.5 1.0
N7 B:V90308 4.9 40.8 1.0

Fluorine binding site 4 out of 6 in 5ogj

Go back to Fluorine Binding Sites List in 5ogj
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:17.6
occ:1.00
 F18 A:V90308 0.0 17.6 1.0
C5 A:V90308 1.3 15.0 1.0
C6 A:V90308 2.3 14.2 1.0
C4 A:V90308 2.4 14.9 1.0
N7 A:V90308 2.8 17.8 1.0
C19 A:V90308 2.8 16.8 1.0
S12 A:V90308 2.9 16.3 1.0
C13 A:V90308 3.0 17.6 1.0
C20 A:V90308 3.1 19.4 1.0
C14 A:V90308 3.4 37.0 1.0
O A:HOH414 3.5 23.4 1.0
C1 A:V90308 3.5 14.7 1.0
C3 A:V90308 3.6 14.5 1.0
CD1 A:LEU200 3.8 11.9 1.0
C2 A:V90308 4.0 14.0 1.0
C21 A:V90308 4.1 27.9 1.0
C26 A:V90308 4.2 19.9 1.0
CD2 A:LEU200 4.5 12.2 1.0
O15 A:V90308 4.6 35.7 1.0
F17 A:V90308 4.6 15.3 1.0
O A:HOH616 4.7 46.1 1.0
CG A:LEU200 4.7 10.8 1.0
CZ A:PHE133 4.7 14.5 1.0
CG2 A:VAL202 4.9 9.8 1.0
C25 A:V90308 4.9 22.6 1.0

Fluorine binding site 5 out of 6 in 5ogj

Go back to Fluorine Binding Sites List in 5ogj
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:15.3
occ:1.00
 F17 A:V90308 0.0 15.3 1.0
C1 A:V90308 1.3 14.7 1.0
C2 A:V90308 2.3 14.0 1.0
C6 A:V90308 2.3 14.2 1.0
F16 A:V90308 2.6 18.1 1.0
S12 A:V90308 3.0 16.3 1.0
CD A:GLN94 3.2 13.0 1.0
NE2 A:GLN94 3.2 21.7 1.0
CB A:GLN94 3.3 10.3 1.0
OE1 A:GLN94 3.4 12.8 1.0
CG2 A:VAL123 3.5 8.1 1.0
CG1 A:VAL123 3.5 8.7 1.0
CB A:VAL123 3.5 7.8 1.0
C5 A:V90308 3.6 15.0 1.0
C3 A:V90308 3.6 14.5 1.0
CG A:GLN94 3.7 10.8 1.0
C4 A:V90308 4.1 14.9 1.0
C14 A:V90308 4.2 37.0 1.0
O15 A:V90308 4.2 35.7 1.0
C13 A:V90308 4.2 17.6 1.0
CZ A:PHE133 4.4 14.5 1.0
CE1 A:PHE133 4.6 12.8 1.0
CA A:GLN94 4.6 8.0 1.0
F18 A:V90308 4.6 17.6 1.0
CG A:ARG93 4.7 10.3 1.0
ND1 A:HIS96 4.9 8.1 1.0
N A:GLN94 4.9 7.3 1.0
O A:GLN94 5.0 7.6 1.0
S8 A:V90308 5.0 17.3 1.0

Fluorine binding site 6 out of 6 in 5ogj

Go back to Fluorine Binding Sites List in 5ogj
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:18.1
occ:1.00
 F16 A:V90308 0.0 18.1 1.0
C2 A:V90308 1.3 14.0 1.0
C1 A:V90308 2.3 14.7 1.0
C3 A:V90308 2.4 14.5 1.0
F17 A:V90308 2.6 15.3 1.0
N11 A:V90308 2.7 19.1 1.0
S8 A:V90308 2.9 17.3 1.0
O10 A:V90308 3.2 29.9 1.0
O A:HOH578 3.2 15.2 1.0
CB A:GLN94 3.4 10.3 1.0
O A:HOH506 3.6 19.8 1.0
CG A:ARG93 3.6 10.3 1.0
C6 A:V90308 3.6 14.2 1.0
C4 A:V90308 3.6 14.9 1.0
CG A:GLN94 3.6 10.8 1.0
NE2 A:GLN94 3.7 21.7 1.0
NE A:ARG93 3.8 12.1 1.0
CD A:GLN94 3.9 13.0 1.0
C5 A:V90308 4.0 15.0 1.0
CZ A:PHE133 4.1 14.5 1.0
O9 A:V90308 4.3 23.3 1.0
CE2 A:PHE133 4.3 16.1 1.0
CD A:ARG93 4.3 11.2 1.0
CE1 A:PHE133 4.6 12.8 1.0
CB A:ARG93 4.7 9.5 1.0
OE1 A:GLN94 4.8 12.8 1.0
N7 A:V90308 4.8 17.8 1.0
CA A:GLN94 4.8 8.0 1.0
OD1 A:ASP71 4.8 17.4 1.0
CZ A:ARG93 4.9 11.4 1.0
CD2 A:PHE133 4.9 14.4 1.0
NH2 A:ARG93 5.0 14.3 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2-(Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide To Be Published.
Page generated: Thu Aug 1 12:23:11 2024

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