Atomistry » Fluorine » PDB 7a16-7auz » 7aes
Atomistry »
  Fluorine »
    PDB 7a16-7auz »
      7aes »

Fluorine in PDB 7aes: Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide, PDB code: 7aes was solved by V.Paketuryte, 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 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.165, 40.995, 71.752, 90, 104, 90
R / Rfree (%) 17 / 20.9

Other elements in 7aes:

The structure of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide (pdb code 7aes). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide, PDB code: 7aes:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7aes

Go back to Fluorine Binding Sites List in 7aes
Fluorine binding site 1 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:36.8
occ:1.00
F14 A:R8Q302 0.0 36.8 1.0
C5 A:R8Q302 1.4 38.2 1.0
C6 A:R8Q302 2.3 37.0 1.0
C4 A:R8Q302 2.4 50.7 1.0
F12 A:R8Q302 2.6 43.6 1.0
S15 A:R8Q302 3.0 61.4 1.0
CG1 A:VAL121 3.1 14.0 1.0
CD2 A:LEU198 3.5 21.8 1.0
C1 A:R8Q302 3.6 32.7 1.0
CZ A:PHE131 3.6 18.3 1.0
CE1 A:PHE131 3.6 16.3 1.0
C3 A:R8Q302 3.7 51.1 1.0
CG2 A:VAL121 3.7 13.0 1.0
CD1 A:LEU141 3.8 15.9 1.0
CB A:VAL121 3.9 11.9 1.0
NE2 A:GLN92 4.1 21.6 1.0
C2 A:R8Q302 4.1 46.0 1.0
O A:HOH660 4.4 39.7 1.0
C16 A:R8Q302 4.8 63.6 1.0
CE2 A:PHE131 4.9 23.1 1.0
CG A:LEU198 4.9 18.8 1.0
CD1 A:PHE131 4.9 15.9 1.0
F13 A:R8Q302 4.9 57.1 1.0

Fluorine binding site 2 out of 4 in 7aes

Go back to Fluorine Binding Sites List in 7aes
Fluorine binding site 2 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:43.6
occ:1.00
F12 A:R8Q302 0.0 43.6 1.0
C6 A:R8Q302 1.4 37.0 1.0
C1 A:R8Q302 2.4 32.7 1.0
C5 A:R8Q302 2.4 38.2 1.0
F14 A:R8Q302 2.6 36.8 1.0
CD2 A:LEU198 2.7 21.8 1.0
C19 A:R8Q302 2.8 18.2 1.0
S7 A:R8Q302 3.0 28.1 1.0
O10 A:R8Q302 3.1 28.2 1.0
N9 A:R8Q302 3.2 17.0 1.0
C2 A:R8Q302 3.7 46.0 1.0
C4 A:R8Q302 3.7 50.7 1.0
CG A:LEU198 4.1 18.8 1.0
CG2 A:VAL121 4.2 13.0 1.0
C3 A:R8Q302 4.2 51.1 1.0
CB A:LEU198 4.3 15.2 1.0
CA A:LEU198 4.3 12.1 1.0
O8 A:R8Q302 4.4 29.9 1.0
CG2 A:VAL143 4.5 12.5 1.0
CE1 A:HIS94 4.6 11.4 1.0
CG1 A:VAL121 4.7 14.0 1.0
F11 A:R8Q302 4.7 55.2 1.0
CD1 A:LEU141 4.8 15.9 1.0
N A:THR199 4.9 11.3 1.0
ZN A:ZN301 4.9 11.7 1.0
CD1 A:LEU198 4.9 20.4 1.0

Fluorine binding site 3 out of 4 in 7aes

Go back to Fluorine Binding Sites List in 7aes
Fluorine binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:57.1
occ:1.00
F13 A:R8Q302 0.0 57.1 1.0
C3 A:R8Q302 1.4 51.1 1.0
C2 A:R8Q302 2.4 46.0 1.0
C4 A:R8Q302 2.5 50.7 1.0
F11 A:R8Q302 2.7 55.2 1.0
O A:HOH470 2.9 29.2 1.0
NE2 A:GLN92 2.9 21.6 1.0
ND2 A:ASN67 3.2 17.8 0.5
C16 A:R8Q302 3.2 63.6 1.0
S15 A:R8Q302 3.4 61.4 1.0
ND2 A:ASN67 3.4 26.0 0.5
C1 A:R8Q302 3.7 32.7 1.0
C5 A:R8Q302 3.7 38.2 1.0
OD1 A:ASN67 3.9 19.1 0.5
CD A:GLN92 3.9 17.2 1.0
OD1 A:ASN67 4.0 16.9 0.5
CG A:ASN67 4.0 19.0 0.5
CG A:ASN67 4.1 23.7 0.5
C6 A:R8Q302 4.2 37.0 1.0
ND2 A:ASN62 4.3 24.5 1.0
ND1 A:HIS94 4.5 12.2 1.0
O A:HOH575 4.5 38.6 1.0
OE1 A:GLN92 4.5 15.2 1.0
O A:HOH475 4.6 24.0 1.0
CE1 A:HIS94 4.7 11.4 1.0
C17 A:R8Q302 4.7 63.8 1.0
NE2 A:HIS64 4.7 22.2 0.5
O A:HOH660 4.9 39.7 1.0
CG A:GLN92 4.9 16.4 1.0
F14 A:R8Q302 4.9 36.8 1.0
O8 A:R8Q302 5.0 29.9 1.0
O A:HOH474 5.0 34.4 1.0

Fluorine binding site 4 out of 4 in 7aes

Go back to Fluorine Binding Sites List in 7aes
Fluorine binding site 4 out of 4 in the Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Carbonic Anhydrase II in Complex with 2,3,5,6-Tetrafluoro-N- Methyl-4-Propylsulfanyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:55.2
occ:1.00
F11 A:R8Q302 0.0 55.2 1.0
C2 A:R8Q302 1.4 46.0 1.0
O8 A:R8Q302 2.3 29.9 1.0
C1 A:R8Q302 2.4 32.7 1.0
C3 A:R8Q302 2.4 51.1 1.0
O A:HOH475 2.4 24.0 1.0
O A:HOH470 2.7 29.2 1.0
F13 A:R8Q302 2.7 57.1 1.0
S7 A:R8Q302 3.0 28.1 1.0
C6 A:R8Q302 3.6 37.0 1.0
CE1 A:HIS94 3.6 11.4 1.0
C4 A:R8Q302 3.7 50.7 1.0
NE2 A:HIS94 3.7 11.0 1.0
OG1 A:THR200 3.8 19.7 1.0
ND1 A:HIS94 4.0 12.2 1.0
C5 A:R8Q302 4.1 38.2 1.0
NE2 A:HIS64 4.1 22.2 0.5
O10 A:R8Q302 4.1 28.2 1.0
CD2 A:HIS94 4.2 13.1 1.0
N9 A:R8Q302 4.2 17.0 1.0
CD2 A:HIS64 4.2 22.2 0.5
CG A:HIS94 4.3 11.8 1.0
CG2 A:THR200 4.5 16.8 1.0
O A:HOH474 4.5 34.4 1.0
ZN A:ZN301 4.6 11.7 1.0
NE2 A:GLN92 4.6 21.6 1.0
F12 A:R8Q302 4.7 43.6 1.0
CB A:THR200 4.7 15.0 1.0
OD1 A:ASN67 4.9 19.1 0.5
OD1 A:ASN67 4.9 16.9 0.5
O A:HOH447 5.0 19.5 1.0

Reference:

D.Baronas, V.Dudutiene, V.Paketuryte, V.Kairys, A.Smirnov, V.Juozapaitiene, A.Vaskevicius, E.Manakova, S.Grazulis, A.Zubriene, D.Matulis. Structure and Mechanism of Secondary Sulfonamide Binding to Carbonic Anhydrases. Eur.Biophys.J. 2021.
ISSN: ISSN 0175-7571
PubMed: 34328515
DOI: 10.1007/S00249-021-01561-1
Page generated: Fri Sep 24 13:18:13 2021

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy