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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

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