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Fluorine in PDB 5e2n: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2n 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) 54.18 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.087, 57.597, 159.749, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 21.2

Other elements in 5e2n:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5e2n). 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 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:28.4
occ:1.00
 F20 A:V14307 0.0 28.4 1.0
C5 A:V14307 1.3 28.9 1.0
C4 A:V14307 2.4 29.6 1.0
C6 A:V14307 2.4 31.8 1.0
N10 A:V14307 2.6 20.6 1.0
N19 A:V14307 2.7 30.8 1.0
C14 A:V14307 2.8 37.1 1.0
S7 A:V14307 2.9 23.2 1.0
C28 A:V14307 3.0 26.4 1.0
NE2 A:HIS96 3.2 10.5 1.0
ZN A:ZN301 3.3 11.4 1.0
CE1 A:HIS96 3.4 11.6 1.0
CG2 A:VAL202 3.4 13.1 1.0
CG1 A:VAL202 3.6 14.9 1.0
C1 A:V14307 3.6 41.1 1.0
C3 A:V14307 3.7 30.8 1.0
O9 A:V14307 3.8 22.4 1.0
CD2 A:HIS96 3.8 9.8 1.0
C27 A:V14307 3.9 38.1 1.0
O8 A:V14307 4.1 28.2 1.0
ND1 A:HIS96 4.1 12.1 1.0
CB A:VAL202 4.1 14.2 1.0
NE2 A:HIS98 4.1 9.8 1.0
CE1 A:HIS98 4.1 10.8 1.0
C2 A:V14307 4.2 39.3 1.0
C22 A:V14307 4.3 36.3 1.0
CG A:HIS96 4.4 10.1 1.0
OG1 A:THR201 4.6 12.0 1.0
O A:HOH474 4.6 20.8 1.0
F12 A:V14307 4.7 37.9 1.0
O17 A:V14307 4.8 30.5 1.0
N A:VAL202 4.8 12.3 1.0

Fluorine binding site 2 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:37.9
occ:1.00
 F12 A:V14307 0.0 37.9 1.0
C3 A:V14307 1.4 30.8 1.0
C4 A:V14307 2.3 29.6 1.0
C2 A:V14307 2.4 39.3 1.0
O9 A:V14307 2.6 22.4 1.0
O8 A:V14307 2.7 28.2 1.0
S7 A:V14307 2.8 23.2 1.0
F13 A:V14307 2.8 43.4 1.0
CD2 A:LEU200 3.0 15.8 1.0
CG2 A:VAL123 3.6 11.6 1.0
C1 A:V14307 3.6 41.1 1.0
C5 A:V14307 3.6 28.9 1.0
CG2 A:VAL145 3.9 13.8 1.0
CG1 A:VAL123 4.0 10.9 1.0
C6 A:V14307 4.2 31.8 1.0
CG A:LEU200 4.3 15.3 1.0
CB A:VAL123 4.5 11.1 1.0
N10 A:V14307 4.6 20.6 1.0
CA A:LEU200 4.6 12.0 1.0
CB A:LEU200 4.6 13.2 1.0
F20 A:V14307 4.7 28.4 1.0
CE1 A:HIS96 4.7 11.6 1.0
CD1 A:LEU143 4.8 12.1 1.0

Fluorine binding site 3 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:43.4
occ:1.00
 F13 A:V14307 0.0 43.4 1.0
C2 A:V14307 1.4 39.3 1.0
C3 A:V14307 2.4 30.8 1.0
C1 A:V14307 2.4 41.1 1.0
F12 A:V14307 2.8 37.9 1.0
O16 A:V14307 2.9 57.5 1.0
S11 A:V14307 2.9 57.2 1.0
C18 A:V14307 3.1 54.3 1.0
CZ A:PHE133 3.2 30.8 1.0
C15 A:V14307 3.6 56.1 1.0
C4 A:V14307 3.6 29.6 1.0
C6 A:V14307 3.7 31.8 1.0
CG1 A:VAL123 3.7 10.9 1.0
CD2 A:LEU200 3.8 15.8 1.0
CE1 A:PHE133 3.8 22.6 1.0
C5 A:V14307 4.2 28.9 1.0
CG2 A:VAL123 4.2 11.6 1.0
CE2 A:PHE133 4.3 33.1 1.0
O21 A:V14307 4.3 63.3 1.0
O17 A:V14307 4.3 30.5 1.0
CB A:VAL123 4.5 11.1 1.0
CD1 A:LEU143 4.7 12.1 1.0
CD1 A:LEU200 4.9 16.6 1.0
CG A:LEU200 4.9 15.3 1.0
N19 A:V14307 4.9 30.8 1.0
S7 A:V14307 5.0 23.2 1.0

Fluorine binding site 4 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F306

b:29.1
occ:1.00
 F20 B:V14306 0.0 29.1 1.0
C5 B:V14306 1.3 36.5 1.0
C4 B:V14306 2.3 34.6 1.0
C6 B:V14306 2.4 38.0 1.0
C14 B:V14306 2.6 46.6 1.0
N19 B:V14306 2.7 40.9 1.0
N10 B:V14306 2.8 24.9 1.0
C28 B:V14306 2.9 35.6 1.0
S7 B:V14306 2.9 29.2 1.0
NE2 B:HIS96 3.1 14.2 1.0
CG2 B:VAL202 3.2 17.0 1.0
CE1 B:HIS96 3.3 12.7 1.0
ZN B:ZN301 3.4 13.6 1.0
C3 B:V14306 3.6 36.4 1.0
C1 B:V14306 3.6 49.0 1.0
CG1 B:VAL202 3.7 17.1 1.0
O9 B:V14306 3.7 27.7 1.0
C27 B:V14306 3.9 47.8 1.0
CD2 B:HIS96 3.9 11.1 1.0
C22 B:V14306 4.0 47.7 1.0
C2 B:V14306 4.0 39.3 1.0
ND1 B:HIS96 4.1 11.9 1.0
CB B:VAL202 4.1 16.9 1.0
O8 B:V14306 4.2 39.0 1.0
NE2 B:HIS98 4.3 10.3 1.0
CE1 B:HIS98 4.4 14.6 1.0
CG B:HIS96 4.5 11.0 1.0
F12 B:V14306 4.6 32.9 1.0
OG1 B:THR201 4.7 12.7 1.0
N B:VAL202 4.8 14.2 1.0
O B:HOH500 4.8 22.4 1.0
O21 B:V14306 5.0 66.4 1.0

Fluorine binding site 5 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 5 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F306

b:32.9
occ:1.00
 F12 B:V14306 0.0 32.9 1.0
C3 B:V14306 1.4 36.4 1.0
C4 B:V14306 2.3 34.6 1.0
C2 B:V14306 2.5 39.3 1.0
O8 B:V14306 2.6 39.0 1.0
F13 B:V14306 2.7 37.1 1.0
S7 B:V14306 2.7 29.2 1.0
CD2 B:LEU200 2.9 18.1 1.0
O9 B:V14306 2.9 27.7 1.0
C5 B:V14306 3.6 36.5 1.0
C1 B:V14306 3.7 49.0 1.0
CG2 B:VAL123 3.7 12.6 1.0
CG2 B:VAL145 3.8 13.2 1.0
CG1 B:VAL123 4.0 12.9 1.0
C6 B:V14306 4.2 38.0 1.0
CG B:LEU200 4.3 17.7 1.0
CB B:VAL123 4.5 11.6 1.0
CA B:LEU200 4.6 13.0 1.0
CB B:LEU200 4.6 13.7 1.0
F20 B:V14306 4.6 29.1 1.0
N10 B:V14306 4.6 24.9 1.0
CG2 B:VAL209 4.7 12.8 1.0
CD1 B:LEU143 4.8 14.0 1.0
CE1 B:HIS96 4.8 12.7 1.0
CG1 B:VAL145 5.0 14.2 1.0
CB B:VAL145 5.0 11.9 1.0
CD1 B:LEU200 5.0 18.9 1.0

Fluorine binding site 6 out of 6 in 5e2n

Go back to Fluorine Binding Sites List in 5e2n
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 6 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F306

b:37.1
occ:1.00
 F13 B:V14306 0.0 37.1 1.0
C2 B:V14306 1.3 39.3 1.0
C3 B:V14306 2.3 36.4 1.0
C1 B:V14306 2.4 49.0 1.0
O17 B:V14306 2.7 72.2 1.0
F12 B:V14306 2.7 32.9 1.0
O16 B:V14306 2.8 62.2 1.0
S11 B:V14306 2.9 65.5 1.0
CG1 B:VAL123 3.4 12.9 1.0
C4 B:V14306 3.5 34.6 1.0
CD2 B:LEU200 3.6 18.1 1.0
CZ B:PHE133 3.6 21.0 1.0
C6 B:V14306 3.7 38.0 1.0
CE1 B:PHE133 4.0 22.0 1.0
C5 B:V14306 4.0 36.5 1.0
CG2 B:VAL123 4.1 12.6 1.0
CB B:VAL123 4.3 11.6 1.0
CD1 B:LEU143 4.4 14.0 1.0
CD1 B:LEU200 4.7 18.9 1.0
C15 B:V14306 4.7 72.1 1.0
CG B:LEU200 4.7 17.7 1.0
CE2 B:PHE133 4.8 23.6 1.0
S7 B:V14306 4.9 29.2 1.0

Reference:

A.Zubriene, A.Smirnov, V.Dudutiene, D.D.Timm, J.Matuliene, V.Michailoviene, A.Zaksauskas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. Chemmedchem V. 12 161 2017.
ISSN: ESSN 1860-7187
PubMed: 28001003
DOI: 10.1002/CMDC.201600509
Page generated: Thu Aug 1 08:59:03 2024

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