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Fluorine in PDB 5e2m: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2m 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) 61.52 / 1.41
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.264, 71.710, 119.722, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.7

Other elements in 5e2m:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5e2m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 5e2m

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Fluorine binding site 1 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.6
occ:0.50
 F20 A:V14302 0.0 20.6 0.5
C5 A:V14302 0.6 23.3 0.5
F20 A:V14302 0.8 22.2 0.5
C5 A:V14302 1.3 19.3 0.5
C6 A:V14302 1.7 28.5 0.5
C4 A:V14302 1.8 24.3 0.5
C4 A:V14302 2.4 17.0 0.5
N19 A:V14302 2.4 26.5 0.5
C6 A:V14302 2.4 20.5 0.5
O9 A:V14302 2.7 14.9 0.5
N19 A:V14302 2.9 21.7 0.5
C1 A:V14302 2.9 28.5 0.5
C14 A:V14302 2.9 24.9 0.5
C3 A:V14302 3.0 26.2 0.5
S7 A:V14302 3.0 23.7 0.5
O9 A:V14302 3.0 24.3 0.5
S7 A:V14302 3.0 17.0 0.5
C14 A:V14302 3.3 31.5 0.5
C28 A:V14302 3.3 24.3 0.5
C2 A:V14302 3.3 25.0 0.5
C3 A:V14302 3.6 18.1 0.5
O8 A:V14302 3.6 15.0 0.5
C1 A:V14302 3.7 20.9 0.5
CD2 A:LEU198 3.7 16.6 1.0
C28 A:V14302 3.8 29.9 0.5
O8 A:V14302 3.9 22.3 0.5
CE1 A:HIS94 4.0 12.3 1.0
C2 A:V14302 4.1 19.3 0.5
F12 A:V14302 4.2 24.3 0.5
N10 A:V14302 4.2 17.0 0.5
C22 A:V14302 4.3 25.4 0.5
C27 A:V14302 4.4 26.5 0.5
OE1 A:GLN92 4.5 15.8 1.0
N10 A:V14302 4.5 16.6 0.5
S11 A:V14302 4.6 34.6 0.5
C22 A:V14302 4.7 31.3 0.5
F13 A:V14302 4.7 26.9 0.5
F12 A:V14302 4.7 21.1 0.5
ND1 A:HIS94 4.8 13.0 1.0
NE2 A:HIS94 4.9 12.5 1.0
O17 A:V14302 4.9 32.5 0.5
CB A:ALA121 4.9 12.4 1.0
CZ A:PHE91 4.9 13.8 1.0
CG A:LEU198 5.0 16.8 1.0

Fluorine binding site 2 out of 9 in 5e2m

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Fluorine binding site 2 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:22.2
occ:0.50
 F20 A:V14302 0.0 22.2 0.5
F20 A:V14302 0.8 20.6 0.5
C5 A:V14302 1.4 23.3 0.5
C5 A:V14302 1.9 19.3 0.5
C6 A:V14302 2.3 28.5 0.5
C4 A:V14302 2.4 24.3 0.5
N19 A:V14302 2.6 26.5 0.5
O9 A:V14302 2.7 14.9 0.5
C4 A:V14302 2.8 17.0 0.5
O9 A:V14302 2.8 24.3 0.5
C6 A:V14302 2.9 20.5 0.5
N19 A:V14302 3.2 21.7 0.5
S7 A:V14302 3.2 23.7 0.5
S7 A:V14302 3.3 17.0 0.5
C14 A:V14302 3.3 24.9 0.5
C14 A:V14302 3.5 31.5 0.5
CE1 A:HIS94 3.6 12.3 1.0
C1 A:V14302 3.6 28.5 0.5
C3 A:V14302 3.7 26.2 0.5
OE1 A:GLN92 3.9 15.8 1.0
C28 A:V14302 4.0 24.3 0.5
C3 A:V14302 4.0 18.1 0.5
O8 A:V14302 4.1 15.0 0.5
C1 A:V14302 4.1 20.9 0.5
C2 A:V14302 4.1 25.0 0.5
C28 A:V14302 4.1 29.9 0.5
CB A:ALA121 4.2 12.4 1.0
O8 A:V14302 4.2 22.3 0.5
ND1 A:HIS94 4.3 13.0 1.0
CD2 A:LEU198 4.3 16.6 1.0
N10 A:V14302 4.4 17.0 0.5
CZ A:PHE91 4.5 13.8 1.0
C22 A:V14302 4.5 25.4 0.5
C2 A:V14302 4.6 19.3 0.5
NE2 A:HIS94 4.6 12.5 1.0
N10 A:V14302 4.7 16.6 0.5
CE2 A:PHE91 4.8 14.2 1.0
C22 A:V14302 4.8 31.3 0.5
CD A:GLN92 4.8 15.7 1.0
F12 A:V14302 4.8 24.3 0.5
C27 A:V14302 4.9 26.5 0.5

Fluorine binding site 3 out of 9 in 5e2m

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Fluorine binding site 3 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.1
occ:0.50
 F12 A:V14302 0.0 21.1 0.5
C3 A:V14302 1.3 18.1 0.5
C2 A:V14302 2.3 19.3 0.5
F12 A:V14302 2.4 24.3 0.5
C4 A:V14302 2.4 17.0 0.5
F13 A:V14302 2.5 21.4 0.5
N10 A:V14302 2.5 17.0 0.5
C3 A:V14302 2.7 26.2 0.5
N10 A:V14302 2.7 16.6 0.5
S7 A:V14302 3.1 17.0 0.5
C4 A:V14302 3.2 24.3 0.5
CB A:HIS200 3.3 21.4 1.0
S7 A:V14302 3.4 23.7 0.5
C2 A:V14302 3.4 25.0 0.5
CE1 A:HIS96 3.5 12.2 1.0
OG1 A:THR199 3.5 15.6 1.0
C1 A:V14302 3.6 20.9 0.5
ZN A:ZN301 3.6 12.4 1.0
C5 A:V14302 3.6 19.3 0.5
O8 A:V14302 3.7 15.0 0.5
O A:HOH489 3.8 24.0 1.0
F13 A:V14302 3.8 26.9 0.5
NE2 A:HIS96 3.9 12.3 1.0
N A:HIS200 4.0 16.7 1.0
C6 A:V14302 4.1 20.5 0.5
O A:HOH409 4.2 16.3 1.0
NE2 A:HIS94 4.2 12.5 1.0
C5 A:V14302 4.2 23.3 0.5
CG A:HIS200 4.3 25.4 1.0
CA A:HIS200 4.3 20.6 1.0
O A:HOH529 4.3 18.5 1.0
O8 A:V14302 4.3 22.3 0.5
C A:THR199 4.3 17.9 1.0
O9 A:V14302 4.4 14.9 0.5
C1 A:V14302 4.5 28.5 0.5
OH A:TYR7 4.5 16.3 1.0
O9 A:V14302 4.6 24.3 0.5
CE1 A:HIS94 4.6 12.3 1.0
N A:THR199 4.6 15.3 1.0
CB A:THR199 4.7 17.2 1.0
ND1 A:HIS96 4.7 13.1 1.0
F20 A:V14302 4.7 20.6 0.5
O A:HOH437 4.8 15.1 1.0
C6 A:V14302 4.8 28.5 0.5
CA A:THR199 4.8 17.1 1.0
ND1 A:HIS200 4.8 28.1 1.0
O A:THR199 4.8 17.3 1.0
S11 A:V14302 4.9 22.8 0.5

Fluorine binding site 4 out of 9 in 5e2m

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Fluorine binding site 4 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:24.3
occ:0.50
 F12 A:V14302 0.0 24.3 0.5
C3 A:V14302 1.4 26.2 0.5
O8 A:V14302 2.3 15.0 0.5
C3 A:V14302 2.3 18.1 0.5
C2 A:V14302 2.3 25.0 0.5
F12 A:V14302 2.4 21.1 0.5
C4 A:V14302 2.4 24.3 0.5
C4 A:V14302 2.4 17.0 0.5
F13 A:V14302 2.6 26.9 0.5
S7 A:V14302 2.7 17.0 0.5
N A:HIS200 2.8 16.7 1.0
S7 A:V14302 2.9 23.7 0.5
N A:THR199 3.0 15.3 1.0
N10 A:V14302 3.1 17.0 0.5
N10 A:V14302 3.2 16.6 0.5
C2 A:V14302 3.2 19.3 0.5
CB A:HIS200 3.2 21.4 1.0
O8 A:V14302 3.2 22.3 0.5
C5 A:V14302 3.4 19.3 0.5
C A:THR199 3.5 17.9 1.0
CA A:HIS200 3.5 20.6 1.0
OG1 A:THR199 3.6 15.6 1.0
CB A:LEU198 3.6 14.6 1.0
C1 A:V14302 3.7 28.5 0.5
CA A:THR199 3.7 17.1 1.0
C5 A:V14302 3.7 23.3 0.5
C A:LEU198 3.7 15.4 1.0
O A:HIS200 3.7 18.6 1.0
F13 A:V14302 3.8 21.4 0.5
CA A:LEU198 3.9 15.4 1.0
C1 A:V14302 4.0 20.9 0.5
C A:HIS200 4.1 18.9 1.0
C6 A:V14302 4.1 20.5 0.5
O9 A:V14302 4.1 14.9 0.5
F20 A:V14302 4.2 20.6 0.5
C6 A:V14302 4.2 28.5 0.5
CB A:THR199 4.2 17.2 1.0
CD2 A:LEU198 4.4 16.6 1.0
O9 A:V14302 4.4 24.3 0.5
O A:THR199 4.5 17.3 1.0
CG A:LEU198 4.5 16.8 1.0
CG A:HIS200 4.6 25.4 1.0
O A:LEU198 4.7 14.4 1.0
F20 A:V14302 4.8 22.2 0.5
ZN A:ZN301 4.9 12.4 1.0

Fluorine binding site 5 out of 9 in 5e2m

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Fluorine binding site 5 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.4
occ:0.50
 F13 A:V14302 0.0 21.4 0.5
C2 A:V14302 1.4 19.3 0.5
C3 A:V14302 2.3 18.1 0.5
C1 A:V14302 2.4 20.9 0.5
F12 A:V14302 2.5 21.1 0.5
O17 A:V14302 2.9 24.0 0.5
S11 A:V14302 2.9 22.8 0.5
O A:HOH489 3.1 24.0 1.0
C18 A:V14302 3.1 47.6 0.5
CB A:HIS200 3.1 21.4 1.0
CG A:HIS200 3.2 25.4 1.0
CE1 A:HIS64 3.3 21.1 1.0
C15 A:V14302 3.3 29.3 0.5
C2 A:V14302 3.4 25.0 0.5
F13 A:V14302 3.4 26.9 0.5
C4 A:V14302 3.6 17.0 0.5
ND1 A:HIS200 3.6 28.1 1.0
C3 A:V14302 3.6 26.2 0.5
C6 A:V14302 3.7 20.5 0.5
CD2 A:HIS200 3.7 26.0 1.0
O21 A:V14302 3.7 55.7 0.5
F12 A:V14302 3.8 24.3 0.5
O A:HOH529 3.9 18.5 1.0
C1 A:V14302 4.0 28.5 0.5
C5 A:V14302 4.1 19.3 0.5
NE2 A:HIS64 4.2 20.4 1.0
ND1 A:HIS64 4.2 18.4 1.0
C15 A:V14302 4.3 39.8 0.5
CE1 A:HIS200 4.3 21.2 1.0
NE2 A:HIS200 4.4 25.9 1.0
C18 A:V14302 4.4 35.7 0.5
C4 A:V14302 4.4 24.3 0.5
O16 A:V14302 4.4 22.4 0.5
OH A:TYR7 4.6 16.3 1.0
CA A:HIS200 4.7 20.6 1.0
O21 A:V14302 4.7 45.5 0.5
S11 A:V14302 4.7 34.6 0.5
C6 A:V14302 4.7 28.5 0.5
NE2 A:HIS67 4.8 20.5 1.0
N10 A:V14302 4.8 17.0 0.5
N19 A:V14302 4.9 21.7 0.5
C5 A:V14302 4.9 23.3 0.5
O A:HOH437 4.9 15.1 1.0

Fluorine binding site 6 out of 9 in 5e2m

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Fluorine binding site 6 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:26.9
occ:0.50
 F13 A:V14302 0.0 26.9 0.5
C2 A:V14302 1.4 25.0 0.5
C3 A:V14302 2.3 26.2 0.5
C1 A:V14302 2.4 28.5 0.5
F12 A:V14302 2.6 24.3 0.5
C2 A:V14302 2.9 19.3 0.5
CB A:HIS200 3.0 21.4 1.0
O A:HIS200 3.0 18.6 1.0
O21 A:V14302 3.0 45.5 0.5
S11 A:V14302 3.0 34.6 0.5
C1 A:V14302 3.2 20.9 0.5
C3 A:V14302 3.2 18.1 0.5
O A:PRO201 3.2 22.2 1.0
C15 A:V14302 3.2 39.8 0.5
C18 A:V14302 3.3 35.7 0.5
C A:HIS200 3.3 18.9 1.0
F13 A:V14302 3.4 21.4 0.5
C18 A:V14302 3.4 47.6 0.5
CA A:HIS200 3.5 20.6 1.0
O16 A:V14302 3.5 29.3 0.5
C6 A:V14302 3.6 20.5 0.5
C4 A:V14302 3.6 24.3 0.5
C15 A:V14302 3.6 29.3 0.5
C4 A:V14302 3.6 17.0 0.5
CG A:HIS200 3.6 25.4 1.0
C6 A:V14302 3.7 28.5 0.5
C5 A:V14302 3.7 19.3 0.5
N A:HIS200 3.7 16.7 1.0
CD2 A:HIS200 3.8 26.0 1.0
F12 A:V14302 3.8 21.1 0.5
C A:PRO201 3.9 18.4 1.0
S11 A:V14302 4.0 22.8 0.5
C28 A:V14302 4.0 24.3 0.5
C5 A:V14302 4.1 23.3 0.5
N A:PRO201 4.2 18.5 1.0
CB A:LEU198 4.2 14.6 1.0
CD1 A:LEU198 4.4 18.4 1.0
N A:PRO202 4.4 18.1 1.0
N19 A:V14302 4.4 21.7 0.5
CD A:PRO202 4.4 19.7 1.0
O8 A:V14302 4.5 15.0 0.5
O17 A:V14302 4.5 32.5 0.5
CA A:PRO201 4.7 19.8 1.0
F20 A:V14302 4.7 20.6 0.5
O21 A:V14302 4.7 55.7 0.5
CG A:LEU198 4.7 16.8 1.0
S7 A:V14302 4.8 17.0 0.5
C14 A:V14302 4.9 24.9 0.5
O16 A:V14302 4.9 22.4 0.5
CD2 A:LEU198 4.9 16.6 1.0
ND1 A:HIS200 4.9 28.1 1.0
C A:THR199 4.9 17.9 1.0
N19 A:V14302 5.0 26.5 0.5

Fluorine binding site 7 out of 9 in 5e2m

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Fluorine binding site 7 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 7 of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:25.9
occ:1.00
 F20 B:V14302 0.0 25.9 1.0
C5 B:V14302 1.3 23.5 1.0
C6 B:V14302 2.3 30.8 1.0
C4 B:V14302 2.4 21.4 1.0
O9 B:V14302 2.7 17.7 1.0
N19 B:V14302 2.8 33.0 1.0
S7 B:V14302 3.2 16.7 1.0
CE1 B:HIS94 3.3 10.7 1.0
C14 B:V14302 3.5 35.7 1.0
C1 B:V14302 3.6 32.5 1.0
C3 B:V14302 3.6 27.2 1.0
OE1 B:GLN92 3.6 15.7 1.0
C28 B:V14302 3.8 41.9 1.0
ND1 B:HIS94 4.0 11.9 1.0
C2 B:V14302 4.1 30.1 1.0
O8 B:V14302 4.2 16.9 1.0
N10 B:V14302 4.3 15.4 1.0
CB B:ALA121 4.3 10.1 1.0
NE2 B:HIS94 4.3 10.5 1.0
CD2 B:LEU198 4.5 16.1 1.0
CD B:GLN92 4.6 13.0 1.0
F12 B:V14302 4.8 21.9 1.0
CZ B:PHE91 4.8 13.9 1.0
C22 B:V14302 4.9 37.5 1.0
ZN B:ZN301 4.9 11.0 1.0
CE2 B:PHE91 5.0 13.4 1.0

Fluorine binding site 8 out of 9 in 5e2m

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Fluorine binding site 8 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 8 of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:21.9
occ:1.00
 F12 B:V14302 0.0 21.9 1.0
C3 B:V14302 1.3 27.2 1.0
C2 B:V14302 2.3 30.1 1.0
C4 B:V14302 2.4 21.4 1.0
F13 B:V14302 2.6 31.3 1.0
O8 B:V14302 2.8 16.9 1.0
N B:THR199 2.9 11.4 1.0
CD2 B:HIS200 2.9 24.3 1.0
N B:HIS200 2.9 15.8 1.0
S7 B:V14302 3.0 16.7 1.0
NE2 B:HIS200 3.0 32.1 1.0
N10 B:V14302 3.2 15.4 1.0
CG B:HIS200 3.3 23.5 1.0
CE1 B:HIS200 3.4 23.5 1.0
CB B:LEU198 3.5 13.2 1.0
ND1 B:HIS200 3.5 33.7 1.0
C1 B:V14302 3.6 32.5 1.0
C B:LEU198 3.6 12.9 1.0
C B:THR199 3.6 13.9 1.0
C5 B:V14302 3.6 23.5 1.0
O B:HIS200 3.7 16.1 1.0
OG1 B:THR199 3.7 12.2 1.0
CA B:THR199 3.7 12.8 1.0
CA B:LEU198 3.7 12.0 1.0
CA B:HIS200 3.8 16.9 1.0
C6 B:V14302 4.1 30.8 1.0
CB B:HIS200 4.1 21.1 1.0
C B:HIS200 4.1 15.0 1.0
CD2 B:LEU198 4.2 16.1 1.0
CG B:LEU198 4.3 12.8 1.0
CB B:THR199 4.3 12.0 1.0
O9 B:V14302 4.4 17.7 1.0
O B:LEU198 4.6 13.3 1.0
O B:THR199 4.7 15.5 1.0
F20 B:V14302 4.8 25.9 1.0
CD1 B:LEU198 4.8 16.1 1.0
ZN B:ZN301 4.9 11.0 1.0
S11 B:V14302 5.0 34.0 1.0

Fluorine binding site 9 out of 9 in 5e2m

Go back to Fluorine Binding Sites List in 5e2m
Fluorine binding site 9 out of 9 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 9 of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:31.3
occ:1.00
 F13 B:V14302 0.0 31.3 1.0
C2 B:V14302 1.4 30.1 1.0
C3 B:V14302 2.3 27.2 1.0
C1 B:V14302 2.4 32.5 1.0
F12 B:V14302 2.6 21.9 1.0
ND1 B:HIS200 2.8 33.7 1.0
S11 B:V14302 2.9 34.0 1.0
C15 B:V14302 3.0 35.1 1.0
O B:HIS200 3.1 16.1 1.0
CE1 B:HIS200 3.1 23.5 1.0
O B:PRO201 3.2 18.9 1.0
O16 B:V14302 3.3 36.9 1.0
CG B:HIS200 3.4 23.5 1.0
C4 B:V14302 3.6 21.4 1.0
C B:HIS200 3.6 15.0 1.0
C6 B:V14302 3.6 30.8 1.0
C18 B:V14302 3.7 28.4 1.0
NE2 B:HIS200 3.8 32.1 1.0
C B:PRO201 3.8 17.0 1.0
CD2 B:HIS200 4.0 24.3 1.0
N B:HIS200 4.0 15.8 1.0
C5 B:V14302 4.1 23.5 1.0
CA B:HIS200 4.1 16.9 1.0
CD B:PRO202 4.1 17.6 1.0
CB B:HIS200 4.1 21.1 1.0
CB B:LEU198 4.2 13.2 1.0
CD1 B:LEU198 4.2 16.1 1.0
N B:PRO202 4.3 17.2 1.0
O17 B:V14302 4.3 34.4 1.0
N B:PRO201 4.4 16.2 1.0
CG B:LEU198 4.6 12.8 1.0
CD2 B:LEU198 4.8 16.1 1.0
CA B:PRO201 4.8 16.9 1.0
N19 B:V14302 4.8 33.0 1.0
O21 B:V14302 4.9 45.2 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: Sun Dec 13 12:21:20 2020

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