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Fluorine in PDB 4ww6: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 4ww6 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) 40.91 / 1.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.214, 41.026, 71.774, 90.00, 104.29, 90.00
R / Rfree (%) 12.8 / 15.1

Other elements in 4ww6:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide 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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide (pdb code 4ww6). 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 4ww6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4ww6

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Fluorine binding site 1 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:12.5
occ:1.00
 F18 A:3TV306 0.0 12.5 1.0
C7 A:3TV306 1.4 9.9 1.0
C8 A:3TV306 2.3 10.7 1.0
C6 A:3TV306 2.3 9.6 1.0
F17 A:3TV306 2.6 10.9 1.0
S11 A:3TV306 2.9 13.6 1.0
CZ A:PHE131 3.2 12.9 1.0
CG1 A:VAL121 3.4 8.6 1.0
CE1 A:PHE131 3.5 10.6 1.0
C9 A:3TV306 3.6 10.4 1.0
C5 A:3TV306 3.6 8.7 1.0
CD1 A:LEU141 3.8 9.4 1.0
CD2 A:LEU198 3.8 10.6 1.0
C10 A:3TV306 4.1 9.3 1.0
C13 A:3TV306 4.3 14.8 1.0
C14 A:3TV306 4.3 17.9 1.0
C12 A:3TV306 4.3 14.4 1.0
CG2 A:VAL121 4.3 8.9 1.0
CB A:VAL121 4.4 7.8 1.0
CE2 A:PHE131 4.4 16.9 1.0
NE2 A:GLN92 4.5 12.0 1.0
F15 A:3TV306 4.7 12.2 1.0
CD1 A:PHE131 4.9 10.2 1.0

Fluorine binding site 2 out of 8 in 4ww6

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Fluorine binding site 2 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:10.9
occ:1.00
 F17 A:3TV306 0.0 10.9 1.0
C6 A:3TV306 1.4 9.6 1.0
C7 A:3TV306 2.3 9.9 1.0
C5 A:3TV306 2.3 8.7 1.0
F18 A:3TV306 2.6 12.5 1.0
O3 A:3TV306 2.8 8.2 1.0
S1 A:3TV306 3.0 7.5 1.0
O4 A:3TV306 3.2 7.6 1.0
CD2 A:LEU198 3.4 10.6 1.0
C10 A:3TV306 3.6 9.3 1.0
C8 A:3TV306 3.6 10.7 1.0
CG2 A:VAL143 3.6 8.4 1.0
CG2 A:VAL121 3.6 8.9 1.0
CG1 A:VAL121 3.7 8.6 1.0
CD1 A:LEU141 3.9 9.4 1.0
C9 A:3TV306 4.0 10.4 1.0
CB A:VAL121 4.3 7.8 1.0
N2 A:3TV306 4.4 8.0 1.0
F16 A:3TV306 4.7 18.4 1.0
CG A:LEU198 4.7 8.4 1.0
CB A:VAL143 4.8 7.3 1.0
CE1 A:HIS94 4.9 7.3 1.0
CG1 A:VAL143 4.9 7.9 1.0
CG2 A:VAL207 4.9 8.5 1.0

Fluorine binding site 3 out of 8 in 4ww6

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Fluorine binding site 3 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:12.2
occ:1.00
 F15 A:3TV306 0.0 12.2 1.0
C9 A:3TV306 1.3 10.4 1.0
C10 A:3TV306 2.3 9.3 1.0
C8 A:3TV306 2.4 10.7 1.0
F16 A:3TV306 2.6 18.4 1.0
O A:HOH603 2.9 23.5 1.0
O A:HOH565 2.9 14.2 1.0
C12 A:3TV306 3.0 14.4 1.0
S11 A:3TV306 3.0 13.6 1.0
OG1 A:THR200 3.3 14.7 1.0
O A:HOH546 3.3 19.6 1.0
O A:HOH618 3.5 20.8 1.0
C7 A:3TV306 3.5 9.9 1.0
C5 A:3TV306 3.6 8.7 1.0
C13 A:3TV306 3.7 14.8 1.0
O A:HOH639 3.9 36.4 1.0
C6 A:3TV306 4.0 9.6 1.0
CG2 A:THR200 4.2 11.0 1.0
CB A:THR200 4.3 11.6 1.0
NE2 A:GLN92 4.6 12.0 1.0
F18 A:3TV306 4.7 12.5 1.0
CE1 A:HIS94 4.9 7.3 1.0
C14 A:3TV306 5.0 17.9 1.0

Fluorine binding site 4 out of 8 in 4ww6

Go back to Fluorine Binding Sites List in 4ww6
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:18.4
occ:1.00
 F16 A:3TV306 0.0 18.4 1.0
C10 A:3TV306 1.3 9.3 1.0
C9 A:3TV306 2.3 10.4 1.0
C5 A:3TV306 2.4 8.7 1.0
N2 A:3TV306 2.6 8.0 1.0
F15 A:3TV306 2.6 12.2 1.0
S1 A:3TV306 3.0 7.5 1.0
CG2 A:THR200 3.2 11.0 1.0
OG1 A:THR200 3.3 14.7 1.0
ZN A:ZN301 3.5 6.9 1.0
C6 A:3TV306 3.5 9.6 1.0
NE2 A:HIS94 3.6 7.2 1.0
C8 A:3TV306 3.6 10.7 1.0
CE1 A:HIS94 3.8 7.3 1.0
CB A:THR200 3.8 11.6 1.0
O4 A:3TV306 3.9 7.6 1.0
O3 A:3TV306 4.0 8.2 1.0
O A:HOH565 4.0 14.2 1.0
C7 A:3TV306 4.0 9.9 1.0
O A:HOH618 4.1 20.8 1.0
O A:HOH603 4.2 23.5 1.0
OG1 A:THR199 4.3 7.3 1.0
N A:THR200 4.3 8.4 1.0
CE1 A:HIS96 4.4 8.5 1.0
NE2 A:HIS96 4.4 6.8 1.0
CD2 A:HIS94 4.4 7.4 1.0
F17 A:3TV306 4.7 10.9 1.0
ND1 A:HIS94 4.7 7.5 1.0
CA A:THR200 4.7 9.1 1.0
O A:HOH560 4.8 15.1 1.0
N A:THR199 4.9 7.0 1.0

Fluorine binding site 5 out of 8 in 4ww6

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Fluorine binding site 5 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:25.7
occ:1.00
 F18 A:3TV307 0.0 25.7 1.0
C7 A:3TV307 1.3 21.6 1.0
C6 A:3TV307 2.3 18.0 1.0
C8 A:3TV307 2.4 17.1 1.0
F17 A:3TV307 2.6 24.1 1.0
CB A:HIS4 2.7 29.4 1.0
S11 A:3TV307 3.0 22.1 1.0
CG A:HIS4 3.6 39.5 1.0
C9 A:3TV307 3.6 18.7 1.0
C5 A:3TV307 3.6 17.5 1.0
ND1 A:HIS4 3.8 75.5 1.0
CA A:HIS4 3.9 21.9 1.0
O A:HIS4 4.0 22.1 1.0
C10 A:3TV307 4.1 18.1 1.0
C A:HIS4 4.1 17.9 1.0
C12 A:3TV307 4.3 26.2 1.0
N A:HIS4 4.4 32.4 1.0
F15 A:3TV307 4.7 21.9 1.0
CD2 A:HIS4 4.8 58.5 1.0
N A:TRP5 5.0 15.5 1.0

Fluorine binding site 6 out of 8 in 4ww6

Go back to Fluorine Binding Sites List in 4ww6
Fluorine binding site 6 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:24.1
occ:1.00
 F17 A:3TV307 0.0 24.1 1.0
C6 A:3TV307 1.4 18.0 1.0
C7 A:3TV307 2.3 21.6 1.0
C5 A:3TV307 2.4 17.5 1.0
F18 A:3TV307 2.6 25.7 1.0
O4 A:3TV307 2.7 19.3 1.0
O A:HOH459 2.9 24.6 1.0
S1 A:3TV307 3.1 17.2 1.0
C A:HIS4 3.2 17.9 1.0
CB A:HIS4 3.3 29.4 1.0
N A:TRP5 3.4 15.5 1.0
N A:HIS4 3.5 32.4 1.0
CA A:HIS4 3.5 21.9 1.0
C10 A:3TV307 3.6 18.1 1.0
C8 A:3TV307 3.6 17.1 1.0
O A:HIS4 3.7 22.1 1.0
OD2 A:ASP19 3.9 18.4 1.0
C9 A:3TV307 4.1 18.7 1.0
O3 A:3TV307 4.2 18.2 1.0
CA A:TRP5 4.2 13.0 1.0
N2 A:3TV307 4.2 18.0 1.0
CG A:ASP19 4.4 18.0 1.0
CG A:HIS4 4.8 39.5 1.0
CB A:TRP5 4.8 12.7 1.0
F16 A:3TV307 4.8 21.8 1.0
OD1 A:ASP19 5.0 20.7 1.0

Fluorine binding site 7 out of 8 in 4ww6

Go back to Fluorine Binding Sites List in 4ww6
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:21.9
occ:1.00
 F15 A:3TV307 0.0 21.9 1.0
C9 A:3TV307 1.3 18.7 1.0
C8 A:3TV307 2.3 17.1 1.0
C10 A:3TV307 2.4 18.1 1.0
F16 A:3TV307 2.6 21.8 1.0
S11 A:3TV307 3.0 22.1 1.0
C12 A:3TV307 3.0 26.2 1.0
O A:HOH420 3.0 28.8 1.0
O A:HIS10 3.2 18.2 1.0
O A:HOH461 3.3 18.3 1.0
C7 A:3TV307 3.6 21.6 1.0
C5 A:3TV307 3.7 17.5 1.0
C6 A:3TV307 4.1 18.0 1.0
C A:HIS10 4.3 15.7 1.0
NZ A:LYS18 4.4 15.7 1.0
C13 A:3TV307 4.4 42.7 1.0
F18 A:3TV307 4.7 25.7 1.0
CA A:ASN11 4.7 13.5 1.0
ND1 A:HIS15 4.8 17.4 1.0
CB A:ASN11 4.8 14.3 1.0
C14 A:3TV307 5.0 40.4 1.0

Fluorine binding site 8 out of 8 in 4ww6

Go back to Fluorine Binding Sites List in 4ww6
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:21.8
occ:1.00
 F16 A:3TV307 0.0 21.8 1.0
C10 A:3TV307 1.3 18.1 1.0
C9 A:3TV307 2.3 18.7 1.0
C5 A:3TV307 2.4 17.5 1.0
F15 A:3TV307 2.6 21.9 1.0
O3 A:3TV307 2.9 18.2 1.0
S1 A:3TV307 3.0 17.2 1.0
CB A:HIS15 3.1 12.9 1.0
O A:HOH461 3.2 18.3 1.0
N2 A:3TV307 3.2 18.0 1.0
C8 A:3TV307 3.5 17.1 1.0
C6 A:3TV307 3.6 18.0 1.0
CG A:HIS15 3.7 14.8 1.0
O A:HIS10 3.7 18.2 1.0
NZ A:LYS18 3.7 15.7 1.0
ND1 A:HIS15 3.9 17.4 1.0
CE A:LYS18 4.0 15.8 1.0
O A:HIS15 4.0 11.6 1.0
C7 A:3TV307 4.1 21.6 1.0
CA A:ASN11 4.1 13.5 1.0
CA A:HIS15 4.3 11.4 1.0
C A:HIS15 4.4 11.1 1.0
O4 A:3TV307 4.4 19.3 1.0
CB A:ASN11 4.5 14.3 1.0
O A:HOH420 4.7 28.8 1.0
C A:HIS10 4.7 15.7 1.0
CD2 A:HIS15 4.7 17.2 1.0
F17 A:3TV307 4.8 24.1 1.0
O A:HOH431 4.8 27.8 1.0
C A:ASN11 4.8 11.7 1.0
OD2 A:ASP19 4.9 18.4 1.0
N A:ASN11 4.9 13.9 1.0
O A:ASN11 5.0 13.5 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 06:33:43 2024

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