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Fluorine in PDB 5ohh: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- [(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- [(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide, PDB code: 5ohh 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) 54.04 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.501, 57.419, 159.909, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 18.5

Other elements in 5ohh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- [(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide also contains other interesting chemical elements:

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

Fluorine binding site 1 out of 3 in 5ohh

Go back to Fluorine Binding Sites List in 5ohh
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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
B:F313

b:48.0
occ:1.00
 F13 B:5DU313 0.0 48.0 1.0
C9 B:5DU313 1.4 43.9 1.0
C8 B:5DU313 2.4 36.8 1.0
C10 B:5DU313 2.4 46.7 1.0
C25 B:5DU313 2.7 23.5 1.0
N14 B:5DU313 2.7 57.5 1.0
S24 B:5DU313 2.9 31.1 1.0
O B:HOH425 3.2 30.9 1.0
C16 B:5DU313 3.2 57.6 1.0
C15 B:5DU313 3.4 61.0 1.0
C7 B:5DU313 3.7 39.0 1.0
C5 B:5DU313 3.7 38.2 1.0
CD1 B:LEU200 3.8 11.8 1.0
C26 B:5DU313 3.9 32.3 1.0
O27 B:5DU313 4.1 33.1 1.0
C19 B:5DU313 4.2 66.5 1.0
C6 B:5DU313 4.2 35.1 1.0
CD2 B:LEU200 4.6 11.0 1.0
C17 B:5DU313 4.6 61.8 1.0
CD B:PRO204 4.6 12.7 1.0
CG2 B:VAL202 4.7 12.3 1.0
CG B:LEU200 4.7 11.0 1.0
F12 B:5DU313 4.8 31.9 1.0
C18 B:5DU313 4.8 66.4 1.0
CZ B:PHE133 4.9 17.5 1.0
C20 B:5DU313 4.9 64.1 1.0

Fluorine binding site 2 out of 3 in 5ohh

Go back to Fluorine Binding Sites List in 5ohh
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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
B:F313

b:31.9
occ:1.00
 F12 B:5DU313 0.0 31.9 1.0
C7 B:5DU313 1.3 39.0 1.0
C6 B:5DU313 2.3 35.1 1.0
C8 B:5DU313 2.4 36.8 1.0
F11 B:5DU313 2.6 29.2 1.0
S24 B:5DU313 3.0 31.1 1.0
CG1 B:VAL123 3.4 9.6 1.0
CB B:GLN94 3.5 11.7 1.0
CD B:GLN94 3.6 19.4 1.0
C5 B:5DU313 3.6 38.2 1.0
CB B:VAL123 3.6 7.5 1.0
C9 B:5DU313 3.7 43.9 1.0
CG2 B:VAL123 3.7 9.0 1.0
NE2 B:GLN94 3.7 23.5 1.0
OE1 B:GLN94 3.8 14.9 1.0
CG B:GLN94 3.9 14.4 1.0
CZ B:PHE133 4.0 17.5 1.0
C10 B:5DU313 4.2 46.7 1.0
CE1 B:PHE133 4.3 16.2 1.0
C25 B:5DU313 4.4 23.5 1.0
O27 B:5DU313 4.5 33.1 1.0
CG B:ARG93 4.5 15.2 1.0
C26 B:5DU313 4.6 32.3 1.0
F13 B:5DU313 4.8 48.0 1.0
CA B:GLN94 4.8 8.7 1.0
CE2 B:PHE133 4.8 18.2 1.0
S1 B:5DU313 4.9 35.8 1.0

Fluorine binding site 3 out of 3 in 5ohh

Go back to Fluorine Binding Sites List in 5ohh
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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
B:F313

b:29.2
occ:1.00
 F11 B:5DU313 0.0 29.2 1.0
C6 B:5DU313 1.4 35.1 1.0
C7 B:5DU313 2.4 39.0 1.0
C5 B:5DU313 2.5 38.2 1.0
F12 B:5DU313 2.6 31.9 1.0
S1 B:5DU313 2.9 35.8 1.0
N4 B:5DU313 3.1 46.5 1.0
O2 B:5DU313 3.2 46.1 1.0
O B:HOH626 3.2 23.0 1.0
NE B:ARG93 3.5 16.6 1.0
CG B:ARG93 3.5 15.2 1.0
C8 B:5DU313 3.7 36.8 1.0
CB B:GLN94 3.7 11.7 1.0
C10 B:5DU313 3.9 46.7 1.0
CG B:GLN94 3.9 14.4 1.0
CD B:ARG93 4.1 16.6 1.0
CZ B:PHE133 4.1 17.5 1.0
CE2 B:PHE133 4.1 18.2 1.0
C9 B:5DU313 4.3 43.9 1.0
CD B:GLN94 4.4 19.4 1.0
NE2 B:GLN94 4.4 23.5 1.0
O3 B:5DU313 4.4 43.6 1.0
CZ B:ARG93 4.5 16.1 1.0
NH2 B:ARG93 4.5 18.5 1.0
CE1 B:PHE133 4.6 16.2 1.0
CD2 B:PHE133 4.7 17.6 1.0
CB B:ARG93 4.9 12.1 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-Inden-1-Ylamino]-3,5, 6-Trifluoro-4-[(2-Hydroxyethyl)Thio]Benzenesulfonamide To Be Published.
Page generated: Thu Aug 1 12:24:08 2024

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