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Fluorine in PDB 4wuq: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide, PDB code: 4wuq 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) 61.23 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.601, 71.204, 119.935, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21

Other elements in 4wuq:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide 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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide (pdb code 4wuq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide, PDB code: 4wuq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4wuq

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Fluorine binding site 1 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:34.7
occ:1.00
 F14 A:3UG302 0.0 34.7 1.0
C10 A:3UG302 1.3 24.8 1.0
C11 A:3UG302 2.3 24.4 1.0
C9 A:3UG302 2.4 23.9 1.0
F13 A:3UG302 2.5 25.5 1.0
C15 A:3UG302 2.7 29.1 1.0
N20 A:3UG302 3.0 23.7 1.0
CZ A:PHE91 3.1 14.9 1.0
CE2 A:PHE91 3.4 14.7 1.0
C5 A:3UG302 3.6 19.3 1.0
C7 A:3UG302 3.6 23.2 1.0
C6 A:3UG302 4.1 20.1 1.0
C16 A:3UG302 4.1 31.2 1.0
C19 A:3UG302 4.3 27.6 1.0
CB A:ALA121 4.4 13.6 1.0
CD2 A:LEU198 4.4 17.9 1.0
CE1 A:PHE91 4.5 15.1 1.0
OE1 A:GLN92 4.6 15.5 1.0
F12 A:3UG302 4.8 22.6 1.0
CD2 A:PHE91 4.8 14.0 1.0
O A:HOH438 4.8 34.3 1.0
CD1 A:LEU141 4.9 20.3 1.0

Fluorine binding site 2 out of 8 in 4wuq

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Fluorine binding site 2 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:25.5
occ:1.00
 F13 A:3UG302 0.0 25.5 1.0
C11 A:3UG302 1.4 24.4 1.0
C10 A:3UG302 2.3 24.8 1.0
C5 A:3UG302 2.4 19.3 1.0
F14 A:3UG302 2.5 34.7 1.0
O3 A:3UG302 2.6 15.1 1.0
S1 A:3UG302 3.1 16.6 1.0
CB A:ALA121 3.4 13.6 1.0
C9 A:3UG302 3.6 23.9 1.0
C6 A:3UG302 3.6 20.1 1.0
CE1 A:HIS94 3.7 12.3 1.0
CG2 A:VAL143 4.1 13.8 1.0
C7 A:3UG302 4.1 23.2 1.0
O2 A:3UG302 4.1 16.0 1.0
CZ A:PHE91 4.4 14.9 1.0
N4 A:3UG302 4.4 15.7 1.0
CD2 A:LEU198 4.5 17.9 1.0
ND1 A:HIS94 4.6 12.0 1.0
NE2 A:HIS94 4.6 12.6 1.0
OE1 A:GLN92 4.6 15.5 1.0
CA A:ALA121 4.8 14.0 1.0
F8 A:3UG302 4.8 21.0 1.0
CG1 A:VAL143 4.9 12.6 1.0
N20 A:3UG302 4.9 23.7 1.0
CE2 A:PHE91 4.9 14.7 1.0

Fluorine binding site 3 out of 8 in 4wuq

Go back to Fluorine Binding Sites List in 4wuq
Fluorine binding site 3 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:22.6
occ:1.00
 F12 A:3UG302 0.0 22.6 1.0
C7 A:3UG302 1.4 23.2 1.0
C6 A:3UG302 2.4 20.1 1.0
C9 A:3UG302 2.4 23.9 1.0
F8 A:3UG302 2.6 21.0 1.0
C19 A:3UG302 2.8 27.6 1.0
N20 A:3UG302 2.9 23.7 1.0
CE1 A:HIS200 2.9 22.0 1.0
ND1 A:HIS200 3.2 19.1 1.0
NE2 A:HIS200 3.5 17.9 1.0
CD1 A:LEU198 3.6 18.1 1.0
C5 A:3UG302 3.6 19.3 1.0
C10 A:3UG302 3.6 24.8 1.0
O A:HIS200 3.7 14.1 1.0
O A:PRO201 3.8 17.1 1.0
CB A:LEU198 3.9 14.7 1.0
CG A:HIS200 3.9 17.4 1.0
CD A:PRO202 4.1 19.5 1.0
C11 A:3UG302 4.1 24.4 1.0
CD2 A:HIS200 4.1 21.9 1.0
CG A:LEU198 4.1 14.9 1.0
CD2 A:LEU198 4.2 17.9 1.0
C15 A:3UG302 4.3 29.1 1.0
C18 A:3UG302 4.3 30.0 1.0
C A:PRO201 4.4 16.5 1.0
C A:HIS200 4.5 14.6 1.0
N A:PRO202 4.6 17.7 1.0
N A:HIS200 4.8 13.5 1.0
F14 A:3UG302 4.8 34.7 1.0
C16 A:3UG302 5.0 31.2 1.0
CA A:LEU198 5.0 14.7 1.0

Fluorine binding site 4 out of 8 in 4wuq

Go back to Fluorine Binding Sites List in 4wuq
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.0
occ:1.00
 F8 A:3UG302 0.0 21.0 1.0
C6 A:3UG302 1.3 20.1 1.0
C7 A:3UG302 2.3 23.2 1.0
C5 A:3UG302 2.4 19.3 1.0
F12 A:3UG302 2.6 22.6 1.0
S1 A:3UG302 3.0 16.6 1.0
O2 A:3UG302 3.0 16.0 1.0
N4 A:3UG302 3.1 15.7 1.0
N A:THR199 3.2 13.9 1.0
CD2 A:HIS200 3.3 21.9 1.0
N A:HIS200 3.3 13.5 1.0
NE2 A:HIS200 3.3 17.9 1.0
CG A:HIS200 3.4 17.4 1.0
CB A:LEU198 3.6 14.7 1.0
C11 A:3UG302 3.6 24.4 1.0
CE1 A:HIS200 3.6 22.0 1.0
C9 A:3UG302 3.7 23.9 1.0
ND1 A:HIS200 3.7 19.1 1.0
C A:LEU198 3.8 13.1 1.0
CA A:LEU198 3.8 14.7 1.0
O A:HIS200 3.9 14.1 1.0
OG1 A:THR199 4.0 13.9 1.0
C A:THR199 4.1 15.1 1.0
C10 A:3UG302 4.1 24.8 1.0
CA A:THR199 4.1 13.7 1.0
CA A:HIS200 4.2 15.2 1.0
CD2 A:LEU198 4.3 17.9 1.0
CB A:HIS200 4.3 15.9 1.0
C A:HIS200 4.4 14.6 1.0
CG A:LEU198 4.4 14.9 1.0
O3 A:3UG302 4.5 15.1 1.0
CB A:THR199 4.7 13.3 1.0
CD1 A:LEU198 4.8 18.1 1.0
F13 A:3UG302 4.8 25.5 1.0
O A:LEU198 4.8 14.4 1.0
N20 A:3UG302 4.8 23.7 1.0
ZN A:ZN301 4.9 13.0 1.0

Fluorine binding site 5 out of 8 in 4wuq

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Fluorine binding site 5 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:34.3
occ:1.00
 F14 B:3UG302 0.0 34.3 1.0
C10 B:3UG302 1.3 24.8 1.0
C11 B:3UG302 2.3 25.1 1.0
C9 B:3UG302 2.4 25.0 1.0
F13 B:3UG302 2.5 28.6 1.0
N20 B:3UG302 2.8 27.7 1.0
C19 B:3UG302 2.9 32.7 1.0
CZ B:PHE91 3.1 14.0 1.0
CE2 B:PHE91 3.3 14.4 1.0
C5 B:3UG302 3.6 20.8 1.0
C7 B:3UG302 3.6 20.9 1.0
C18 B:3UG302 4.0 35.8 1.0
C6 B:3UG302 4.1 21.7 1.0
C15 B:3UG302 4.2 29.8 1.0
OE1 B:GLN92 4.3 16.4 1.0
CB B:ALA121 4.4 12.3 1.0
CE1 B:PHE91 4.4 13.8 1.0
CD2 B:LEU198 4.5 18.2 1.0
CD2 B:PHE91 4.7 13.8 1.0
F12 B:3UG302 4.8 22.8 1.0
CD B:GLN92 4.9 16.4 1.0
NE2 B:GLN92 4.9 19.1 1.0
CD1 B:LEU141 5.0 13.8 1.0

Fluorine binding site 6 out of 8 in 4wuq

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Fluorine binding site 6 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:28.6
occ:1.00
 F13 B:3UG302 0.0 28.6 1.0
C11 B:3UG302 1.4 25.1 1.0
C10 B:3UG302 2.3 24.8 1.0
C5 B:3UG302 2.4 20.8 1.0
F14 B:3UG302 2.5 34.3 1.0
O3 B:3UG302 2.7 15.4 1.0
S1 B:3UG302 3.2 16.6 1.0
CB B:ALA121 3.3 12.3 1.0
C9 B:3UG302 3.6 25.0 1.0
C6 B:3UG302 3.7 21.7 1.0
CE1 B:HIS94 3.7 13.0 1.0
CG2 B:VAL143 4.0 12.0 1.0
C7 B:3UG302 4.1 20.9 1.0
O2 B:3UG302 4.2 15.8 1.0
CZ B:PHE91 4.3 14.0 1.0
OE1 B:GLN92 4.5 16.4 1.0
N4 B:3UG302 4.5 14.2 1.0
ND1 B:HIS94 4.6 12.6 1.0
CD2 B:LEU198 4.6 18.2 1.0
NE2 B:HIS94 4.7 12.2 1.0
CA B:ALA121 4.7 11.4 1.0
N20 B:3UG302 4.8 27.7 1.0
F8 B:3UG302 4.8 23.3 1.0
CE2 B:PHE91 4.8 14.4 1.0
CG1 B:VAL143 4.9 10.4 1.0

Fluorine binding site 7 out of 8 in 4wuq

Go back to Fluorine Binding Sites List in 4wuq
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:22.8
occ:1.00
 F12 B:3UG302 0.0 22.8 1.0
C7 B:3UG302 1.4 20.9 1.0
C6 B:3UG302 2.3 21.7 1.0
C9 B:3UG302 2.4 25.0 1.0
F8 B:3UG302 2.6 23.3 1.0
CE1 B:HIS200 2.8 18.1 1.0
C15 B:3UG302 2.9 29.8 1.0
N20 B:3UG302 3.1 27.7 1.0
ND1 B:HIS200 3.2 17.8 1.0
NE2 B:HIS200 3.5 21.1 1.0
CD1 B:LEU198 3.6 16.7 1.0
C5 B:3UG302 3.6 20.8 1.0
C10 B:3UG302 3.6 24.8 1.0
CB B:LEU198 3.8 14.4 1.0
O B:HIS200 3.8 16.4 1.0
O B:PRO201 3.9 17.6 1.0
CG B:LEU198 4.0 15.4 1.0
CD B:PRO202 4.0 17.4 1.0
CG B:HIS200 4.1 18.4 1.0
C11 B:3UG302 4.1 25.1 1.0
CD2 B:LEU198 4.1 18.2 1.0
C16 B:3UG302 4.1 34.4 1.0
C19 B:3UG302 4.2 32.7 1.0
O B:HOH570 4.2 36.2 1.0
CD2 B:HIS200 4.2 18.1 1.0
C B:PRO201 4.4 16.0 1.0
C B:HIS200 4.5 15.1 1.0
N B:PRO202 4.5 16.3 1.0
N B:HIS200 4.8 14.5 1.0
F14 B:3UG302 4.8 34.3 1.0
CA B:LEU198 5.0 14.9 1.0

Fluorine binding site 8 out of 8 in 4wuq

Go back to Fluorine Binding Sites List in 4wuq
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:23.3
occ:1.00
 F8 B:3UG302 0.0 23.3 1.0
C6 B:3UG302 1.4 21.7 1.0
C7 B:3UG302 2.4 20.9 1.0
C5 B:3UG302 2.4 20.8 1.0
F12 B:3UG302 2.6 22.8 1.0
S1 B:3UG302 2.9 16.6 1.0
N4 B:3UG302 3.0 14.2 1.0
O2 B:3UG302 3.0 15.8 1.0
N B:THR199 3.2 12.4 1.0
NE2 B:HIS200 3.3 21.1 1.0
N B:HIS200 3.3 14.5 1.0
CD2 B:HIS200 3.3 18.1 1.0
CB B:LEU198 3.4 14.4 1.0
CE1 B:HIS200 3.5 18.1 1.0
CG B:HIS200 3.5 18.4 1.0
ND1 B:HIS200 3.6 17.8 1.0
C11 B:3UG302 3.6 25.1 1.0
C9 B:3UG302 3.7 25.0 1.0
CA B:LEU198 3.8 14.9 1.0
C B:LEU198 3.8 13.6 1.0
O B:HIS200 3.9 16.4 1.0
OG1 B:THR199 4.1 12.6 1.0
C10 B:3UG302 4.1 24.8 1.0
C B:THR199 4.1 13.4 1.0
CA B:THR199 4.1 13.0 1.0
CD2 B:LEU198 4.2 18.2 1.0
CA B:HIS200 4.2 16.8 1.0
CG B:LEU198 4.3 15.4 1.0
CB B:HIS200 4.3 15.6 1.0
O3 B:3UG302 4.4 15.4 1.0
C B:HIS200 4.4 15.1 1.0
CB B:THR199 4.7 12.9 1.0
CD1 B:LEU198 4.7 16.7 1.0
O B:LEU198 4.8 13.5 1.0
F13 B:3UG302 4.8 28.6 1.0
ZN B:ZN301 4.9 12.2 1.0

Reference:

A.Zubriene, J.Smirnoviene, A.Smirnov, V.Morkunaite, V.Michailoviene, J.Jachno, V.Juozapaitiene, P.Norvaisas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics of 4-Substituted-2,3,5,6-Tetrafluorobenzenesulfonamide Binding to Carbonic Anhydrases By Isothermal Titration Calorimetry. Biophys.Chem. V. 205 51 2015.
ISSN: ISSN 0301-4622
PubMed: 26079542
DOI: 10.1016/J.BPC.2015.05.009
Page generated: Thu Aug 1 06:33:03 2024

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