Atomistry » Fluorine » PDB 6y8n-6yhb » 6yhb
Atomistry »
  Fluorine »
    PDB 6y8n-6yhb »
      6yhb »

Fluorine in PDB 6yhb: Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6yhb 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) 39.32 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.964, 40.835, 70.419, 90, 103.5, 90
R / Rfree (%) 17.7 / 22.3

Other elements in 6yhb:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide (pdb code 6yhb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6yhb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6yhb

Go back to Fluorine Binding Sites List in 6yhb
Fluorine binding site 1 out of 4 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide


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 Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:29.1
occ:1.00
 F13 A:V50302 0.0 29.1 1.0
C4 A:V50302 1.3 27.9 1.0
C3 A:V50302 2.3 32.2 1.0
C5 A:V50302 2.4 26.8 1.0
F12 A:V50302 2.7 32.5 1.0
N A:THR200 2.8 20.8 1.0
N A:THR199 2.9 19.4 1.0
O8 A:V50302 3.0 20.4 1.0
S7 A:V50302 3.0 22.9 1.0
OG1 A:THR200 3.1 26.6 1.0
N23 A:V50302 3.2 21.5 1.0
CB A:LEU198 3.4 20.8 1.0
C A:LEU198 3.6 19.6 1.0
C6 A:V50302 3.6 30.9 1.0
CA A:LEU198 3.6 18.8 1.0
O A:THR200 3.6 20.7 1.0
C2 A:V50302 3.6 36.2 1.0
C A:THR199 3.6 19.6 1.0
CA A:THR200 3.6 22.0 1.0
CB A:THR200 3.7 23.3 1.0
CG2 A:THR200 3.8 23.5 1.0
CA A:THR199 3.8 19.1 1.0
OG1 A:THR199 3.8 17.4 1.0
C A:THR200 4.1 22.0 1.0
C1 A:V50302 4.1 32.7 1.0
CD2 A:LEU198 4.1 23.2 1.0
CG A:LEU198 4.3 22.6 1.0
O9 A:V50302 4.4 19.3 1.0
CB A:THR199 4.4 18.4 1.0
O A:LEU198 4.6 20.6 1.0
F11 A:V50302 4.7 35.3 1.0
O A:THR199 4.7 19.2 1.0
CD1 A:LEU198 4.9 23.6 1.0

Fluorine binding site 2 out of 4 in 6yhb

Go back to Fluorine Binding Sites List in 6yhb
Fluorine binding site 2 out of 4 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide


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 Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:35.3
occ:1.00
 F11 A:V50302 0.0 35.3 1.0
C6 A:V50302 1.3 30.9 1.0
C5 A:V50302 2.3 26.8 1.0
C1 A:V50302 2.3 32.7 1.0
F10 A:V50302 2.7 35.3 1.0
O9 A:V50302 2.8 19.3 1.0
CG2 A:VAL121 3.0 16.9 1.0
S7 A:V50302 3.1 22.9 1.0
CE1 A:HIS94 3.4 21.6 1.0
C4 A:V50302 3.6 27.9 1.0
CG1 A:VAL121 3.6 18.4 1.0
C2 A:V50302 3.6 36.2 1.0
NE2 A:GLN92 3.7 21.4 1.0
CB A:VAL121 3.9 17.4 1.0
C3 A:V50302 4.0 32.2 1.0
ND1 A:HIS94 4.1 19.7 1.0
O8 A:V50302 4.2 20.4 1.0
N23 A:V50302 4.2 21.5 1.0
CD A:GLN92 4.4 20.9 1.0
NE2 A:HIS94 4.5 18.6 1.0
CD2 A:LEU198 4.6 23.2 1.0
F13 A:V50302 4.7 29.1 1.0
OE1 A:GLN92 4.7 23.0 1.0
N20 A:V50302 4.9 61.1 1.0
ZN A:ZN301 4.9 19.0 1.0
CG2 A:VAL143 5.0 22.8 1.0

Fluorine binding site 3 out of 4 in 6yhb

Go back to Fluorine Binding Sites List in 6yhb
Fluorine binding site 3 out of 4 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide


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 Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:35.3
occ:1.00
 F10 A:V50302 0.0 35.3 1.0
C1 A:V50302 1.3 32.7 1.0
C6 A:V50302 2.4 30.9 1.0
C2 A:V50302 2.4 36.2 1.0
N20 A:V50302 2.6 61.1 1.0
F11 A:V50302 2.7 35.3 1.0
S14 A:V50302 3.2 42.0 1.0
C15 A:V50302 3.2 56.2 1.0
NE2 A:GLN92 3.3 21.4 1.0
C3 A:V50302 3.6 32.2 1.0
C19 A:V50302 3.7 66.7 1.0
C5 A:V50302 3.7 26.8 1.0
C21 A:V50302 4.0 64.8 1.0
O A:HOH511 4.1 36.6 1.0
C4 A:V50302 4.1 27.9 1.0
CD A:GLN92 4.4 20.9 1.0
CG1 A:VAL121 4.4 18.4 1.0
N16 A:V50302 4.5 67.1 1.0
F12 A:V50302 4.7 32.5 1.0
CG2 A:VAL121 4.9 16.9 1.0
CD2 A:LEU198 4.9 23.2 1.0
C18 A:V50302 4.9 73.2 1.0
CG A:GLN92 4.9 19.5 1.0

Fluorine binding site 4 out of 4 in 6yhb

Go back to Fluorine Binding Sites List in 6yhb
Fluorine binding site 4 out of 4 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide


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 Chimeric Carbonic Anhydrase XII with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:32.5
occ:1.00
 F12 A:V50302 0.0 32.5 1.0
C3 A:V50302 1.4 32.2 1.0
C2 A:V50302 2.3 36.2 1.0
C4 A:V50302 2.4 27.9 1.0
OG1 A:THR200 2.6 26.6 1.0
F13 A:V50302 2.7 29.1 1.0
S14 A:V50302 2.9 42.0 1.0
O A:PRO201 3.2 26.6 1.0
O A:THR200 3.3 20.7 1.0
C1 A:V50302 3.6 32.7 1.0
C5 A:V50302 3.7 26.8 1.0
CD A:PRO202 3.8 24.4 1.0
C A:THR200 3.8 22.0 1.0
C A:PRO201 3.9 23.9 1.0
CB A:LEU198 3.9 20.8 1.0
CB A:THR200 4.0 23.3 1.0
CD1 A:LEU198 4.0 23.6 1.0
C6 A:V50302 4.1 30.9 1.0
N A:PRO202 4.2 24.4 1.0
N A:THR200 4.2 20.8 1.0
CA A:THR200 4.2 22.0 1.0
C15 A:V50302 4.3 56.2 1.0
CG A:LEU198 4.3 22.6 1.0
CD2 A:LEU198 4.4 23.2 1.0
O A:HOH514 4.5 42.4 1.0
N A:PRO201 4.7 23.3 1.0
CG2 A:THR200 4.7 23.5 1.0
F10 A:V50302 4.7 35.3 1.0
N20 A:V50302 4.9 61.1 1.0
CA A:PRO201 4.9 22.5 1.0
CA A:LEU198 5.0 18.8 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 4-[(4,6-Dimethylpyrimidin-2-Yl)Thio]-2,3,5, 6-Tetrafluorobenzenesulfonamide To Be Published.
Page generated: Fri Aug 2 04:39:04 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy