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Fluorine in PDB 5dog: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide, PDB code: 5dog 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) 22.87 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.228, 41.249, 72.351, 90.00, 104.29, 90.00
R / Rfree (%) 16.2 / 21.4

Other elements in 5dog:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide (pdb code 5dog). 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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide, PDB code: 5dog:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:39.2
occ:0.50
 F32 A:5DT304 0.0 39.2 0.5
F32 A:5DT304 0.2 43.2 0.5
C6 A:5DT304 1.2 35.3 0.5
C6 A:5DT304 1.4 33.2 0.5
C1 A:5DT304 2.2 34.6 0.5
C5 A:5DT304 2.2 30.8 0.5
C1 A:5DT304 2.4 31.7 0.5
C5 A:5DT304 2.4 29.0 0.5
O A:HOH600 2.5 31.5 1.0
N25 A:5DT304 2.6 22.7 0.5
N25 A:5DT304 2.7 21.6 0.5
S11 A:5DT304 2.9 39.0 0.5
S11 A:5DT304 2.9 34.1 0.5
C14 A:5DT304 3.0 25.4 0.5
C14 A:5DT304 3.1 26.0 0.5
O A:HOH472 3.1 22.0 1.0
C2 A:5DT304 3.5 32.9 0.5
OG1 A:THR200 3.5 11.2 1.0
C4 A:5DT304 3.5 28.6 0.5
C2 A:5DT304 3.6 31.4 0.5
C4 A:5DT304 3.7 28.1 0.5
C24 A:5DT304 3.7 22.5 0.5
C21 A:5DT304 3.8 27.5 0.5
O A:HOH441 3.8 27.3 1.0
C21 A:5DT304 3.9 30.1 0.5
C3 A:5DT304 4.0 31.2 0.5
C15 A:5DT304 4.0 23.9 0.5
C16 A:5DT304 4.0 26.4 0.5
C15 A:5DT304 4.0 23.7 0.5
C16 A:5DT304 4.0 26.9 0.5
O A:HOH646 4.1 32.7 1.0
C3 A:5DT304 4.1 30.4 0.5
NE2 A:GLN92 4.2 16.7 1.0
O A:HOH650 4.3 40.1 1.0
F13 A:5DT304 4.6 34.9 0.5
CB A:THR200 4.7 10.1 1.0
F13 A:5DT304 4.8 32.9 0.5

Fluorine binding site 2 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:43.2
occ:0.50
 F32 A:5DT304 0.0 43.2 0.5
F32 A:5DT304 0.2 39.2 0.5
C6 A:5DT304 1.4 35.3 0.5
C6 A:5DT304 1.5 33.2 0.5
O A:HOH600 2.3 31.5 1.0
C5 A:5DT304 2.4 30.8 0.5
C1 A:5DT304 2.4 34.6 0.5
C5 A:5DT304 2.5 29.0 0.5
C1 A:5DT304 2.5 31.7 0.5
N25 A:5DT304 2.7 22.7 0.5
N25 A:5DT304 2.7 21.6 0.5
S11 A:5DT304 2.9 39.0 0.5
C14 A:5DT304 2.9 25.4 0.5
S11 A:5DT304 3.0 34.1 0.5
C14 A:5DT304 3.0 26.0 0.5
O A:HOH472 3.2 22.0 1.0
OG1 A:THR200 3.6 11.2 1.0
O A:HOH441 3.6 27.3 1.0
C2 A:5DT304 3.6 32.9 0.5
C4 A:5DT304 3.7 28.6 0.5
C4 A:5DT304 3.8 28.1 0.5
C2 A:5DT304 3.8 31.4 0.5
C16 A:5DT304 3.9 26.4 0.5
C24 A:5DT304 3.9 22.5 0.5
C16 A:5DT304 3.9 26.9 0.5
C15 A:5DT304 3.9 23.9 0.5
C15 A:5DT304 3.9 23.7 0.5
C21 A:5DT304 3.9 30.1 0.5
C21 A:5DT304 3.9 27.5 0.5
O A:HOH646 4.0 32.7 1.0
NE2 A:GLN92 4.1 16.7 1.0
C3 A:5DT304 4.1 31.2 0.5
O A:HOH650 4.2 40.1 1.0
C3 A:5DT304 4.3 30.4 0.5
F13 A:5DT304 4.8 34.9 0.5
CB A:THR200 4.8 10.1 1.0
F13 A:5DT304 4.9 32.9 0.5

Fluorine binding site 3 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:30.1
occ:0.50
 F12 A:5DT304 0.0 30.1 0.5
F12 A:5DT304 0.3 30.4 0.5
C3 A:5DT304 1.4 30.4 0.5
C3 A:5DT304 1.6 31.2 0.5
C2 A:5DT304 2.4 31.4 0.5
C4 A:5DT304 2.4 28.1 0.5
C4 A:5DT304 2.4 28.6 0.5
C2 A:5DT304 2.7 32.9 0.5
O9 A:5DT304 2.8 22.0 0.5
S7 A:5DT304 2.8 27.7 0.5
F13 A:5DT304 2.8 32.9 0.5
O8 A:5DT304 2.9 19.6 0.5
O9 A:5DT304 2.9 24.7 0.5
S7 A:5DT304 2.9 27.1 0.5
O8 A:5DT304 3.0 20.2 0.5
F13 A:5DT304 3.0 34.9 0.5
CD2 A:LEU198 3.2 19.6 1.0
CG2 A:VAL143 3.4 8.3 1.0
C1 A:5DT304 3.6 31.7 0.5
C5 A:5DT304 3.7 29.0 0.5
CG2 A:VAL121 3.8 8.4 1.0
C5 A:5DT304 3.8 30.8 0.5
C1 A:5DT304 3.9 34.6 0.5
CG1 A:VAL121 4.0 6.9 1.0
C6 A:5DT304 4.1 33.2 0.5
CD1 A:LEU141 4.2 9.0 1.0
C6 A:5DT304 4.3 35.3 0.5
CA A:LEU198 4.5 9.3 1.0
N10 A:5DT304 4.5 18.6 0.5
CG A:LEU198 4.5 16.7 1.0
CB A:VAL121 4.5 7.5 1.0
N10 A:5DT304 4.6 19.6 0.5
CB A:LEU198 4.6 11.9 1.0
CB A:VAL143 4.6 8.0 1.0
CG1 A:VAL143 4.6 8.2 1.0
CG2 A:VAL207 4.6 8.5 1.0
N25 A:5DT304 4.9 22.7 0.5
N25 A:5DT304 4.9 21.6 0.5
CE1 A:HIS94 5.0 7.5 1.0

Fluorine binding site 4 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:30.4
occ:0.50
 F12 A:5DT304 0.0 30.4 0.5
F12 A:5DT304 0.3 30.1 0.5
C3 A:5DT304 1.2 30.4 0.5
C3 A:5DT304 1.4 31.2 0.5
C2 A:5DT304 2.1 31.4 0.5
C4 A:5DT304 2.4 28.6 0.5
C4 A:5DT304 2.4 28.1 0.5
C2 A:5DT304 2.4 32.9 0.5
F13 A:5DT304 2.5 32.9 0.5
F13 A:5DT304 2.7 34.9 0.5
O9 A:5DT304 2.9 22.0 0.5
S7 A:5DT304 2.9 27.7 0.5
O9 A:5DT304 3.0 24.7 0.5
S7 A:5DT304 3.1 27.1 0.5
O8 A:5DT304 3.1 19.6 0.5
CD2 A:LEU198 3.3 19.6 1.0
O8 A:5DT304 3.3 20.2 0.5
C1 A:5DT304 3.4 31.7 0.5
CG2 A:VAL143 3.5 8.3 1.0
CG2 A:VAL121 3.6 8.4 1.0
C5 A:5DT304 3.6 29.0 0.5
C1 A:5DT304 3.7 34.6 0.5
C5 A:5DT304 3.7 30.8 0.5
CG1 A:VAL121 3.8 6.9 1.0
C6 A:5DT304 4.0 33.2 0.5
CD1 A:LEU141 4.1 9.0 1.0
C6 A:5DT304 4.1 35.3 0.5
CB A:VAL121 4.3 7.5 1.0
CG A:LEU198 4.6 16.7 1.0
N10 A:5DT304 4.6 18.6 0.5
CA A:LEU198 4.7 9.3 1.0
N10 A:5DT304 4.7 19.6 0.5
CB A:LEU198 4.7 11.9 1.0
CB A:VAL143 4.7 8.0 1.0
CG1 A:VAL143 4.7 8.2 1.0
CG2 A:VAL207 4.8 8.5 1.0
S11 A:5DT304 4.9 34.1 0.5
CE1 A:HIS94 4.9 7.5 1.0
N25 A:5DT304 4.9 22.7 0.5
N25 A:5DT304 4.9 21.6 0.5

Fluorine binding site 5 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:32.9
occ:0.50
 F13 A:5DT304 0.0 32.9 0.5
F13 A:5DT304 0.4 34.9 0.5
C2 A:5DT304 1.4 31.4 0.5
C2 A:5DT304 1.4 32.9 0.5
C3 A:5DT304 2.2 31.2 0.5
C1 A:5DT304 2.4 31.7 0.5
C3 A:5DT304 2.4 30.4 0.5
F12 A:5DT304 2.5 30.4 0.5
C1 A:5DT304 2.6 34.6 0.5
F12 A:5DT304 2.8 30.1 0.5
S11 A:5DT304 3.0 34.1 0.5
CG1 A:VAL121 3.2 6.9 1.0
CD1 A:LEU141 3.2 9.0 1.0
CZ A:PHE131 3.3 16.4 1.0
C21 A:5DT304 3.3 27.5 0.5
CD2 A:LEU198 3.4 19.6 1.0
S11 A:5DT304 3.4 39.0 0.5
CE1 A:PHE131 3.5 14.4 1.0
C4 A:5DT304 3.6 28.6 0.5
C6 A:5DT304 3.7 33.2 0.5
C4 A:5DT304 3.7 28.1 0.5
C6 A:5DT304 3.8 35.3 0.5
C21 A:5DT304 3.9 30.1 0.5
C5 A:5DT304 4.2 30.8 0.5
C5 A:5DT304 4.2 29.0 0.5
CG2 A:VAL121 4.2 8.4 1.0
CB A:VAL121 4.3 7.5 1.0
C24 A:5DT304 4.5 28.8 0.5
CE2 A:PHE131 4.6 14.4 1.0
CG A:LEU198 4.6 16.7 1.0
CG A:LEU141 4.7 11.0 1.0
CD1 A:LEU198 4.7 18.1 1.0
C24 A:5DT304 4.7 22.5 0.5
F32 A:5DT304 4.8 39.2 0.5
CD1 A:PHE131 4.8 11.4 1.0
CD2 A:LEU141 4.9 11.9 1.0
F32 A:5DT304 4.9 43.2 0.5
S7 A:5DT304 5.0 27.7 0.5

Fluorine binding site 6 out of 6 in 5dog

Go back to Fluorine Binding Sites List in 5dog
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:34.9
occ:0.50
 F13 A:5DT304 0.0 34.9 0.5
F13 A:5DT304 0.4 32.9 0.5
C2 A:5DT304 1.4 32.9 0.5
C2 A:5DT304 1.4 31.4 0.5
C1 A:5DT304 2.3 31.7 0.5
C3 A:5DT304 2.4 31.2 0.5
C1 A:5DT304 2.4 34.6 0.5
C3 A:5DT304 2.6 30.4 0.5
F12 A:5DT304 2.7 30.4 0.5
S11 A:5DT304 2.8 34.1 0.5
F12 A:5DT304 3.0 30.1 0.5
CZ A:PHE131 3.1 16.4 1.0
S11 A:5DT304 3.1 39.0 0.5
CG1 A:VAL121 3.2 6.9 1.0
C21 A:5DT304 3.2 27.5 0.5
CE1 A:PHE131 3.3 14.4 1.0
CD1 A:LEU141 3.5 9.0 1.0
C21 A:5DT304 3.5 30.1 0.5
C6 A:5DT304 3.6 33.2 0.5
C6 A:5DT304 3.7 35.3 0.5
C4 A:5DT304 3.7 28.6 0.5
CD2 A:LEU198 3.7 19.6 1.0
C4 A:5DT304 3.8 28.1 0.5
C24 A:5DT304 4.2 28.8 0.5
CG2 A:VAL121 4.2 8.4 1.0
C5 A:5DT304 4.2 30.8 0.5
CB A:VAL121 4.2 7.5 1.0
C5 A:5DT304 4.3 29.0 0.5
CE2 A:PHE131 4.4 14.4 1.0
F32 A:5DT304 4.6 39.2 0.5
C24 A:5DT304 4.6 22.5 0.5
CD1 A:PHE131 4.7 11.4 1.0
NE2 A:GLN92 4.8 16.7 1.0
F32 A:5DT304 4.8 43.2 0.5
CG A:LEU141 4.9 11.0 1.0
CG A:LEU198 4.9 16.7 1.0
CD1 A:LEU198 4.9 18.1 1.0
CD2 A:LEU141 5.0 11.9 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 08:48:14 2024

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