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Fluorine in PDB 4wr7: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.:
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-(Propylthio)Benzenesulfonamide., PDB code: 4wr7 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) 61.91 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.353, 72.034, 121.110, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 23.2

Other elements in 4wr7:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. (pdb code 4wr7). 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-(Propylthio)Benzenesulfonamide., PDB code: 4wr7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 1 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:23.1
occ:1.00
 F18 A:3TV302 0.0 23.1 1.0
C7 A:3TV302 1.4 25.2 1.0
C8 A:3TV302 2.4 25.3 1.0
C6 A:3TV302 2.4 21.8 1.0
F17 A:3TV302 2.7 21.0 1.0
CE1 A:HIS200 2.8 16.9 1.0
ND1 A:HIS200 3.0 17.2 1.0
S11 A:3TV302 3.0 28.6 1.0
O A:PRO201 3.5 18.0 1.0
O A:HIS200 3.6 15.7 1.0
C9 A:3TV302 3.6 25.0 1.0
C5 A:3TV302 3.7 22.5 1.0
CD1 A:LEU198 3.8 19.4 1.0
NE2 A:HIS200 3.8 16.3 1.0
O A:HOH630 3.8 28.0 1.0
CD A:PRO202 3.8 16.8 1.0
CB A:LEU198 3.8 17.3 1.0
CG A:HIS200 4.0 15.6 1.0
O A:HOH425 4.0 30.2 1.0
C10 A:3TV302 4.1 24.3 1.0
C A:PRO201 4.1 14.2 1.0
CG A:LEU198 4.2 16.4 1.0
C A:HIS200 4.2 15.7 1.0
N A:PRO202 4.3 16.0 1.0
C12 A:3TV302 4.3 29.6 1.0
CD2 A:LEU198 4.4 16.3 1.0
CD2 A:HIS200 4.4 18.4 1.0
O A:HOH551 4.5 31.2 1.0
N A:HIS200 4.7 13.6 1.0
F15 A:3TV302 4.8 26.8 1.0
CA A:HIS200 4.9 15.6 1.0
CB A:HIS200 5.0 16.7 1.0

Fluorine binding site 2 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 2 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.0
occ:1.00
 F17 A:3TV302 0.0 21.0 1.0
C6 A:3TV302 1.4 21.8 1.0
C5 A:3TV302 2.4 22.5 1.0
C7 A:3TV302 2.4 25.2 1.0
F18 A:3TV302 2.7 23.1 1.0
S1 A:3TV302 2.9 22.4 1.0
O4 A:3TV302 3.0 20.2 1.0
N2 A:3TV302 3.0 17.1 1.0
N A:THR199 3.1 13.8 1.0
N A:HIS200 3.3 13.6 1.0
CB A:LEU198 3.4 17.3 1.0
NE2 A:HIS200 3.4 16.3 1.0
CG A:HIS200 3.4 15.6 1.0
CE1 A:HIS200 3.4 16.9 1.0
CD2 A:HIS200 3.5 18.4 1.0
ND1 A:HIS200 3.5 17.2 1.0
C8 A:3TV302 3.6 25.3 1.0
C10 A:3TV302 3.6 24.3 1.0
CA A:LEU198 3.7 14.0 1.0
C A:LEU198 3.7 13.2 1.0
O A:HIS200 3.8 15.7 1.0
OG1 A:THR199 4.0 16.1 1.0
C A:THR199 4.0 14.6 1.0
CA A:THR199 4.0 14.7 1.0
CA A:HIS200 4.1 15.6 1.0
C9 A:3TV302 4.1 25.0 1.0
CG A:LEU198 4.2 16.4 1.0
CD2 A:LEU198 4.3 16.3 1.0
CB A:HIS200 4.3 16.7 1.0
C A:HIS200 4.3 15.7 1.0
O3 A:3TV302 4.3 18.3 1.0
CB A:THR199 4.6 13.3 1.0
O A:LEU198 4.7 15.0 1.0
O A:HOH551 4.7 31.2 1.0
F16 A:3TV302 4.8 23.5 1.0
CD1 A:LEU198 4.8 19.4 1.0
ZN A:ZN301 4.8 13.6 1.0

Fluorine binding site 3 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 3 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:26.8
occ:1.00
 F15 A:3TV302 0.0 26.8 1.0
C9 A:3TV302 1.4 25.0 1.0
C10 A:3TV302 2.4 24.3 1.0
C8 A:3TV302 2.4 25.3 1.0
F16 A:3TV302 2.7 23.5 1.0
C12 A:3TV302 2.9 29.6 1.0
S11 A:3TV302 3.1 28.6 1.0
CZ A:PHE91 3.3 16.1 1.0
CE2 A:PHE91 3.4 12.9 1.0
O A:HOH551 3.4 31.2 1.0
C7 A:3TV302 3.7 25.2 1.0
C5 A:3TV302 3.7 22.5 1.0
CH3 A:ACT304 4.0 35.9 1.0
C6 A:3TV302 4.1 21.8 1.0
OE1 A:GLN92 4.2 13.5 1.0
C13 A:3TV302 4.3 31.8 1.0
OXT A:ACT304 4.4 35.9 1.0
CD2 A:LEU198 4.6 16.3 1.0
C A:ACT304 4.6 39.7 1.0
O A:HOH630 4.6 28.0 1.0
CB A:ALA121 4.7 13.8 1.0
CE1 A:PHE91 4.7 12.1 1.0
CD A:GLN92 4.7 12.1 1.0
CD2 A:PHE91 4.7 12.5 1.0
F18 A:3TV302 4.8 23.1 1.0
NE2 A:GLN92 4.8 14.9 1.0

Fluorine binding site 4 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:23.5
occ:1.00
 F16 A:3TV302 0.0 23.5 1.0
C10 A:3TV302 1.3 24.3 1.0
C9 A:3TV302 2.4 25.0 1.0
C5 A:3TV302 2.4 22.5 1.0
O3 A:3TV302 2.6 18.3 1.0
F15 A:3TV302 2.7 26.8 1.0
S1 A:3TV302 3.2 22.4 1.0
CB A:ALA121 3.6 13.8 1.0
C8 A:3TV302 3.6 25.3 1.0
CE1 A:HIS94 3.6 13.8 1.0
C6 A:3TV302 3.6 21.8 1.0
O A:HOH551 3.8 31.2 1.0
C7 A:3TV302 4.1 25.2 1.0
O4 A:3TV302 4.1 20.2 1.0
N2 A:3TV302 4.3 17.1 1.0
OE1 A:GLN92 4.4 13.5 1.0
CG2 A:VAL143 4.4 14.9 1.0
CZ A:PHE91 4.4 16.1 1.0
CD2 A:LEU198 4.5 16.3 1.0
ND1 A:HIS94 4.5 14.9 1.0
NE2 A:HIS94 4.6 14.6 1.0
F17 A:3TV302 4.8 21.0 1.0
CA A:ALA121 4.9 14.1 1.0
CE2 A:PHE91 4.9 12.9 1.0
CG1 A:VAL143 4.9 14.1 1.0
ZN A:ZN301 5.0 13.6 1.0

Fluorine binding site 5 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 5 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:18.6
occ:1.00
 F18 B:3TV302 0.0 18.6 1.0
C7 B:3TV302 1.3 18.6 1.0
C6 B:3TV302 2.3 17.8 1.0
C8 B:3TV302 2.5 18.4 1.0
F17 B:3TV302 2.6 19.4 1.0
CE1 B:HIS200 3.0 15.9 1.0
S11 B:3TV302 3.1 24.6 1.0
ND1 B:HIS200 3.2 14.9 1.0
O B:PRO201 3.4 17.5 1.0
O B:HIS200 3.5 13.2 1.0
C5 B:3TV302 3.6 18.5 1.0
CD1 B:LEU198 3.7 17.1 1.0
C9 B:3TV302 3.7 20.9 1.0
O B:HOH554 3.7 28.7 1.0
CB B:LEU198 3.7 13.8 1.0
NE2 B:HIS200 3.8 15.6 1.0
CD B:PRO202 3.8 15.3 1.0
O B:HOH594 4.0 27.1 1.0
C B:PRO201 4.0 15.9 1.0
CG B:LEU198 4.1 15.2 1.0
CG B:HIS200 4.1 13.8 1.0
C10 B:3TV302 4.1 20.5 1.0
CD2 B:LEU198 4.2 14.0 1.0
N B:PRO202 4.2 15.2 1.0
C B:HIS200 4.3 14.6 1.0
CD2 B:HIS200 4.4 16.2 1.0
O B:HOH568 4.4 19.5 1.0
C12 B:3TV302 4.5 24.5 1.0
N B:HIS200 4.6 14.0 1.0
O B:HOH505 4.8 35.2 1.0
F15 B:3TV302 4.8 24.3 1.0
CA B:HIS200 4.9 13.6 1.0
CA B:LEU198 5.0 13.2 1.0
CG B:PRO202 5.0 15.4 1.0

Fluorine binding site 6 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 6 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:19.4
occ:1.00
 F17 B:3TV302 0.0 19.4 1.0
C6 B:3TV302 1.4 17.8 1.0
C5 B:3TV302 2.4 18.5 1.0
C7 B:3TV302 2.4 18.6 1.0
F18 B:3TV302 2.6 18.6 1.0
O4 B:3TV302 3.0 18.3 1.0
S1 B:3TV302 3.0 17.6 1.0
N2 B:3TV302 3.0 17.1 1.0
N B:THR199 3.1 12.6 1.0
N B:HIS200 3.2 14.0 1.0
CB B:LEU198 3.3 13.8 1.0
NE2 B:HIS200 3.4 15.6 1.0
CD2 B:HIS200 3.5 16.2 1.0
CE1 B:HIS200 3.5 15.9 1.0
CG B:HIS200 3.5 13.8 1.0
ND1 B:HIS200 3.6 14.9 1.0
C8 B:3TV302 3.7 18.4 1.0
C10 B:3TV302 3.7 20.5 1.0
CA B:LEU198 3.7 13.2 1.0
O B:HIS200 3.7 13.2 1.0
C B:LEU198 3.7 11.3 1.0
C B:THR199 4.0 12.5 1.0
OG1 B:THR199 4.0 13.7 1.0
CA B:THR199 4.1 12.7 1.0
CA B:HIS200 4.1 13.6 1.0
CD2 B:LEU198 4.1 14.0 1.0
C9 B:3TV302 4.2 20.9 1.0
CG B:LEU198 4.2 15.2 1.0
C B:HIS200 4.3 14.6 1.0
CB B:HIS200 4.3 15.7 1.0
O3 B:3TV302 4.3 16.9 1.0
CB B:THR199 4.6 13.2 1.0
O B:LEU198 4.7 13.0 1.0
CD1 B:LEU198 4.7 17.1 1.0
O B:HOH568 4.7 19.5 1.0
F16 B:3TV302 4.8 20.9 1.0
ZN B:ZN301 4.9 11.8 1.0

Fluorine binding site 7 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:24.3
occ:1.00
 F15 B:3TV302 0.0 24.3 1.0
C9 B:3TV302 1.4 20.9 1.0
C10 B:3TV302 2.4 20.5 1.0
C8 B:3TV302 2.4 18.4 1.0
F16 B:3TV302 2.6 20.9 1.0
C12 B:3TV302 3.0 24.5 1.0
S11 B:3TV302 3.1 24.6 1.0
CZ B:PHE91 3.3 14.2 1.0
CE2 B:PHE91 3.3 11.7 1.0
O B:HOH568 3.4 19.5 1.0
C7 B:3TV302 3.6 18.6 1.0
C5 B:3TV302 3.7 18.5 1.0
OE1 B:GLN92 4.1 13.6 1.0
C6 B:3TV302 4.1 17.8 1.0
C1 B:EDO303 4.1 35.6 1.0
O1 B:EDO303 4.2 26.6 1.0
C13 B:3TV302 4.4 26.2 1.0
CB B:ALA121 4.5 12.2 1.0
CD B:GLN92 4.6 11.8 1.0
CD2 B:LEU198 4.6 14.0 1.0
NE2 B:GLN92 4.6 14.0 1.0
O B:HOH594 4.6 27.1 1.0
CE1 B:PHE91 4.6 12.7 1.0
CD2 B:PHE91 4.7 12.5 1.0
F18 B:3TV302 4.8 18.6 1.0

Fluorine binding site 8 out of 8 in 4wr7

Go back to Fluorine Binding Sites List in 4wr7
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:20.9
occ:1.00
 F16 B:3TV302 0.0 20.9 1.0
C10 B:3TV302 1.3 20.5 1.0
C9 B:3TV302 2.3 20.9 1.0
C5 B:3TV302 2.5 18.5 1.0
F15 B:3TV302 2.6 24.3 1.0
O3 B:3TV302 2.6 16.9 1.0
S1 B:3TV302 3.2 17.6 1.0
CB B:ALA121 3.4 12.2 1.0
CE1 B:HIS94 3.5 13.5 1.0
C8 B:3TV302 3.6 18.4 1.0
C6 B:3TV302 3.7 17.8 1.0
O B:HOH568 3.8 19.5 1.0
C7 B:3TV302 4.1 18.6 1.0
O4 B:3TV302 4.2 18.3 1.0
OE1 B:GLN92 4.2 13.6 1.0
ND1 B:HIS94 4.3 13.0 1.0
N2 B:3TV302 4.3 17.1 1.0
CZ B:PHE91 4.5 14.2 1.0
CG2 B:VAL143 4.5 12.9 1.0
NE2 B:HIS94 4.5 11.1 1.0
CD2 B:LEU198 4.5 14.0 1.0
CA B:ALA121 4.8 12.3 1.0
F17 B:3TV302 4.8 19.4 1.0
CE2 B:PHE91 4.9 11.7 1.0
ZN B:ZN301 5.0 11.8 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 06:29:35 2024

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