Atomistry » Fluorine » PDB 4whr-4x7i » 4ww6
Atomistry »
  Fluorine »
    PDB 4whr-4x7i »
      4ww6 »

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

Go back to Fluorine Binding Sites List in 4ww6
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

Go back to Fluorine Binding Sites List in 4ww6
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

Go back to Fluorine Binding Sites List in 4ww6
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

Go back to Fluorine Binding Sites List in 4ww6
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: Sun Dec 13 12:14:40 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy