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Fluorine in PDB 6ql1: Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase VI 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 VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6ql1 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) 39.86 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.299, 41.401, 71.242, 90.00, 104.31, 90.00
R / Rfree (%) 15.8 / 18.6

Other elements in 6ql1:

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

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

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide (pdb code 6ql1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6ql1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6ql1

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Fluorine binding site 1 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 VI 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:F305

b:8.2
occ:0.50
 F13 A:V50305 0.0 8.2 0.5
C4 A:V50305 0.9 15.5 0.5
F13 A:V50305 1.1 20.0 0.5
C4 A:V50305 1.3 8.8 0.5
C3 A:V50305 1.9 17.5 0.5
C5 A:V50305 1.9 13.2 0.5
C5 A:V50305 2.4 7.5 0.5
C3 A:V50305 2.4 9.4 0.5
F12 A:V50305 2.4 19.2 0.5
O9 A:V50305 2.8 11.1 0.5
F12 A:V50305 2.8 9.2 0.5
O9 A:V50305 2.9 6.9 0.5
S7 A:V50305 2.9 10.7 0.5
C6 A:V50305 2.9 12.9 0.5
S7 A:V50305 2.9 6.7 0.5
C2 A:V50305 3.0 17.1 0.5
O8 A:V50305 3.1 5.9 0.5
CD2 A:LEU198 3.3 12.5 1.0
C1 A:V50305 3.4 16.1 0.5
O8 A:V50305 3.6 10.6 0.5
C6 A:V50305 3.6 8.6 0.5
C2 A:V50305 3.6 9.6 0.5
CG2 A:VAL121 3.7 8.9 1.0
CG1 A:VAL121 3.9 8.7 1.0
F11 A:V50305 4.1 13.1 0.5
C1 A:V50305 4.1 9.9 0.5
CG2 A:VAL143 4.3 8.3 1.0
N23 A:V50305 4.3 9.7 0.5
CD1 A:LEU141 4.4 11.7 1.0
CB A:VAL121 4.4 8.4 1.0
N23 A:V50305 4.5 6.3 0.5
CE1 A:HIS94 4.5 7.3 1.0
S14 A:V50305 4.5 23.0 0.5
CG A:LEU198 4.7 9.6 1.0
F10 A:V50305 4.7 14.3 0.5
F11 A:V50305 4.8 9.8 0.5
OH A:TYR131 4.8 13.8 1.0

Fluorine binding site 2 out of 12 in 6ql1

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Fluorine binding site 2 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 VI 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:F305

b:20.0
occ:0.50
 F13 A:V50305 0.0 20.0 0.5
F13 A:V50305 1.1 8.2 0.5
C4 A:V50305 1.3 15.5 0.5
C4 A:V50305 1.5 8.8 0.5
C3 A:V50305 2.3 17.5 0.5
C5 A:V50305 2.4 13.2 0.5
C3 A:V50305 2.4 9.4 0.5
C5 A:V50305 2.4 7.5 0.5
O9 A:V50305 2.5 11.1 0.5
F12 A:V50305 2.6 19.2 0.5
O9 A:V50305 2.6 6.9 0.5
CG2 A:VAL121 2.7 8.9 1.0
F12 A:V50305 2.8 9.2 0.5
S7 A:V50305 3.0 10.7 0.5
S7 A:V50305 3.1 6.7 0.5
CG1 A:VAL121 3.5 8.7 1.0
C2 A:V50305 3.5 9.6 0.5
C6 A:V50305 3.5 8.6 0.5
CE1 A:HIS94 3.5 7.3 1.0
C6 A:V50305 3.6 12.9 0.5
C2 A:V50305 3.6 17.1 0.5
CB A:VAL121 3.7 8.4 1.0
O8 A:V50305 3.7 5.9 0.5
C1 A:V50305 4.0 9.9 0.5
O8 A:V50305 4.0 10.6 0.5
C1 A:V50305 4.1 16.1 0.5
N23 A:V50305 4.2 9.7 0.5
CG2 A:VAL143 4.3 8.3 1.0
NE2 A:GLN92 4.3 14.2 1.0
ND1 A:HIS94 4.4 7.2 1.0
N23 A:V50305 4.4 6.3 0.5
CD2 A:LEU198 4.5 12.5 1.0
NE2 A:HIS94 4.5 7.2 1.0
F11 A:V50305 4.6 9.8 0.5
F11 A:V50305 4.7 13.1 0.5
OH A:TYR131 4.7 13.8 1.0
CD A:GLN92 4.8 11.1 1.0
CA A:VAL121 4.8 7.5 1.0
S14 A:V50305 4.9 12.1 0.5
ZN A:ZN301 5.0 7.7 1.0

Fluorine binding site 3 out of 12 in 6ql1

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Fluorine binding site 3 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 VI 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:F305

b:9.8
occ:0.50
 F11 A:V50305 0.0 9.8 0.5
C6 A:V50305 1.3 8.6 0.5
N23 A:V50305 2.0 9.7 0.5
C1 A:V50305 2.3 9.9 0.5
C5 A:V50305 2.4 7.5 0.5
F10 A:V50305 2.6 11.0 0.5
N23 A:V50305 2.8 6.3 0.5
F11 A:V50305 3.0 13.1 0.5
C5 A:V50305 3.1 13.2 0.5
ZN A:ZN301 3.1 7.7 1.0
S7 A:V50305 3.1 10.7 0.5
C6 A:V50305 3.1 12.9 0.5
S7 A:V50305 3.1 6.7 0.5
NE2 A:HIS94 3.2 7.2 1.0
CG2 A:THR200 3.3 11.9 1.0
C2 A:V50305 3.5 9.6 0.5
OG1 A:THR200 3.6 19.1 1.0
CE1 A:HIS96 3.6 8.4 1.0
C4 A:V50305 3.6 8.8 0.5
NE2 A:HIS96 3.8 6.9 1.0
CE1 A:HIS94 3.8 7.3 1.0
O9 A:V50305 3.9 11.1 0.5
CD2 A:HIS94 3.9 7.3 1.0
OG1 A:THR199 4.0 7.7 1.0
C4 A:V50305 4.0 15.5 0.5
C1 A:V50305 4.0 16.1 0.5
C3 A:V50305 4.0 9.4 0.5
O8 A:V50305 4.0 5.9 0.5
CB A:THR200 4.1 12.0 1.0
O8 A:V50305 4.1 10.6 0.5
O9 A:V50305 4.1 6.9 0.5
NE2 A:HIS64 4.5 17.0 0.5
O A:HOH483 4.6 20.9 1.0
N A:THR200 4.6 9.6 1.0
F13 A:V50305 4.6 20.0 0.5
F10 A:V50305 4.6 14.3 0.5
ND1 A:HIS94 4.7 7.2 1.0
C3 A:V50305 4.7 17.5 0.5
F13 A:V50305 4.8 8.2 0.5
C2 A:V50305 4.8 17.1 0.5
CG A:HIS94 4.8 7.1 1.0
O A:HOH484 4.8 19.4 1.0
ND1 A:HIS96 4.9 8.2 1.0
S14 A:V50305 4.9 12.1 0.5
CA A:THR200 5.0 10.8 1.0

Fluorine binding site 4 out of 12 in 6ql1

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Fluorine binding site 4 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 VI 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:F305

b:13.1
occ:0.50
 F11 A:V50305 0.0 13.1 0.5
C6 A:V50305 1.3 12.9 0.5
C1 A:V50305 2.3 16.1 0.5
C5 A:V50305 2.3 13.2 0.5
OG1 A:THR200 2.4 19.1 1.0
C5 A:V50305 2.6 7.5 0.5
F10 A:V50305 2.6 14.3 0.5
O8 A:V50305 2.7 5.9 0.5
C6 A:V50305 2.7 8.6 0.5
N A:THR200 2.8 9.6 1.0
S7 A:V50305 3.0 10.7 0.5
O8 A:V50305 3.0 10.6 0.5
F11 A:V50305 3.0 9.8 0.5
S7 A:V50305 3.0 6.7 0.5
N A:THR199 3.0 7.3 1.0
N23 A:V50305 3.1 9.7 0.5
CB A:LEU198 3.4 9.5 1.0
CB A:THR200 3.4 12.0 1.0
C4 A:V50305 3.4 8.8 0.5
N23 A:V50305 3.5 6.3 0.5
C1 A:V50305 3.6 9.9 0.5
C4 A:V50305 3.6 15.5 0.5
CA A:THR200 3.6 10.8 1.0
C2 A:V50305 3.6 17.1 0.5
C A:LEU198 3.6 7.6 1.0
CA A:LEU198 3.6 8.2 1.0
C A:THR199 3.7 8.0 1.0
CG2 A:THR200 3.7 11.9 1.0
O A:THR200 3.8 10.5 1.0
CA A:THR199 3.8 8.0 1.0
OG1 A:THR199 3.8 7.7 1.0
CD2 A:LEU198 4.0 12.5 1.0
C3 A:V50305 4.0 17.5 0.5
C3 A:V50305 4.1 9.4 0.5
F13 A:V50305 4.1 8.2 0.5
C A:THR200 4.1 10.6 1.0
C2 A:V50305 4.2 9.6 0.5
CG A:LEU198 4.2 9.6 1.0
O9 A:V50305 4.3 11.1 0.5
F10 A:V50305 4.3 11.0 0.5
O9 A:V50305 4.4 6.9 0.5
CB A:THR199 4.4 8.1 1.0
O A:LEU198 4.6 7.9 1.0
F13 A:V50305 4.7 20.0 0.5
O A:THR199 4.8 8.0 1.0
CD1 A:LEU198 4.8 11.9 1.0

Fluorine binding site 5 out of 12 in 6ql1

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Fluorine binding site 5 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 5 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F305

b:11.0
occ:0.50
 F10 A:V50305 0.0 11.0 0.5
C1 A:V50305 1.3 9.9 0.5
C2 A:V50305 2.3 9.6 0.5
C6 A:V50305 2.3 8.6 0.5
F11 A:V50305 2.6 9.8 0.5
NE2 A:HIS64 2.8 17.0 0.5
S14 A:V50305 2.9 12.1 0.5
O A:HOH484 3.2 19.4 1.0
O A:HOH629 3.4 27.6 1.0
C3 A:V50305 3.6 9.4 0.5
CE1 A:HIS64 3.6 15.9 0.5
C5 A:V50305 3.7 7.5 0.5
OG1 A:THR200 3.7 19.1 1.0
CD2 A:HIS64 3.9 14.6 0.5
C6 A:V50305 3.9 12.9 0.5
C1 A:V50305 4.0 16.1 0.5
CG2 A:THR200 4.0 11.9 1.0
C4 A:V50305 4.1 8.8 0.5
C5 A:V50305 4.2 13.2 0.5
C2 A:V50305 4.3 17.1 0.5
F11 A:V50305 4.3 13.1 0.5
C15 A:V50305 4.3 12.4 0.5
ND2 A:ASN62 4.4 16.0 1.0
CB A:THR200 4.4 12.0 1.0
F10 A:V50305 4.4 14.3 0.5
N23 A:V50305 4.5 9.7 0.5
CG2 A:THR65 4.5 11.1 1.0
C15 A:V50305 4.5 20.6 0.0
C3 A:V50305 4.5 17.5 0.5
C4 A:V50305 4.5 15.5 0.5
NE2 A:HIS94 4.5 7.2 1.0
N16 A:V50305 4.6 13.2 1.0
F12 A:V50305 4.6 9.2 0.5
CE1 A:HIS94 4.6 7.3 1.0
CD2 A:HIS94 4.7 7.3 1.0
ND1 A:HIS64 4.8 15.2 0.5
ND1 A:HIS94 4.9 7.2 1.0
O A:HOH483 4.9 20.9 1.0
CG A:HIS94 4.9 7.1 1.0
CG A:HIS64 5.0 13.2 0.5

Fluorine binding site 6 out of 12 in 6ql1

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Fluorine binding site 6 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 6 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F305

b:14.3
occ:0.50
 F10 A:V50305 0.0 14.3 0.5
C1 A:V50305 1.4 16.1 0.5
C6 A:V50305 2.4 12.9 0.5
OG1 A:THR200 2.4 19.1 1.0
C2 A:V50305 2.4 17.1 0.5
F11 A:V50305 2.6 13.1 0.5
S14 A:V50305 3.1 23.0 0.5
O A:THR200 3.3 10.5 1.0
N16 A:V50305 3.4 13.2 1.0
O A:PRO201 3.4 12.1 1.0
CD1 A:LEU198 3.4 11.9 1.0
CB A:LEU198 3.6 9.5 1.0
C3 A:V50305 3.7 17.5 0.5
C5 A:V50305 3.7 13.2 0.5
CB A:THR200 3.7 12.0 1.0
C22 A:V50305 3.7 15.3 1.0
CG A:LEU198 3.8 9.6 1.0
C A:THR200 3.8 10.6 1.0
C1 A:V50305 3.9 9.9 0.5
CD2 A:LEU198 3.9 12.5 1.0
C2 A:V50305 3.9 9.6 0.5
C3 A:V50305 3.9 9.4 0.5
C6 A:V50305 4.0 8.6 0.5
C15 A:V50305 4.0 20.6 0.0
C A:PRO201 4.0 9.4 1.0
C17 A:V50305 4.0 15.2 1.0
C4 A:V50305 4.1 8.8 0.5
C5 A:V50305 4.1 7.5 0.5
N A:THR200 4.1 9.6 1.0
CD A:PRO202 4.1 10.8 1.0
C4 A:V50305 4.2 15.5 0.5
CA A:THR200 4.2 10.8 1.0
N A:PRO202 4.4 10.4 1.0
C15 A:V50305 4.4 12.4 0.5
F10 A:V50305 4.4 11.0 0.5
F12 A:V50305 4.6 9.2 0.5
O A:HOH629 4.6 27.6 1.0
F11 A:V50305 4.6 9.8 0.5
CG2 A:THR200 4.7 11.9 1.0
CA A:LEU198 4.7 8.2 1.0
S14 A:V50305 4.7 12.1 0.5
F13 A:V50305 4.7 8.2 0.5
N A:PRO201 4.8 10.0 1.0
O8 A:V50305 4.8 5.9 0.5
F12 A:V50305 4.8 19.2 0.5

Fluorine binding site 7 out of 12 in 6ql1

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Fluorine binding site 7 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 7 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F305

b:9.2
occ:0.50
 F12 A:V50305 0.0 9.2 0.5
F12 A:V50305 0.8 19.2 0.5
C3 A:V50305 1.3 9.4 0.5
C3 A:V50305 1.3 17.5 0.5
C2 A:V50305 2.2 17.1 0.5
C2 A:V50305 2.3 9.6 0.5
C4 A:V50305 2.4 15.5 0.5
C4 A:V50305 2.4 8.8 0.5
C15 A:V50305 2.7 12.4 0.5
F13 A:V50305 2.8 8.2 0.5
OH A:TYR131 2.8 13.8 1.0
F13 A:V50305 2.8 20.0 0.5
S14 A:V50305 2.9 23.0 0.5
S14 A:V50305 2.9 12.1 0.5
C15 A:V50305 3.0 20.6 0.0
N16 A:V50305 3.0 13.2 1.0
C1 A:V50305 3.4 16.1 0.5
N20 A:V50305 3.5 12.9 1.0
NE2 A:GLN92 3.5 14.2 1.0
C1 A:V50305 3.5 9.9 0.5
C5 A:V50305 3.6 13.2 0.5
O A:HOH424 3.6 16.8 1.0
C5 A:V50305 3.7 7.5 0.5
C17 A:V50305 3.8 15.2 1.0
C6 A:V50305 3.9 12.9 0.5
C6 A:V50305 4.1 8.6 0.5
CZ A:TYR131 4.1 12.2 1.0
C19 A:V50305 4.2 13.5 1.0
CG1 A:VAL121 4.3 8.7 1.0
C18 A:V50305 4.4 15.2 1.0
CG2 A:VAL121 4.5 8.9 1.0
CD A:GLN92 4.5 11.1 1.0
F10 A:V50305 4.6 14.3 0.5
F10 A:V50305 4.6 11.0 0.5
C22 A:V50305 4.7 15.3 1.0
CD2 A:LEU198 4.7 12.5 1.0
CE1 A:TYR131 4.8 11.8 1.0
CB A:VAL121 4.9 8.4 1.0

Fluorine binding site 8 out of 12 in 6ql1

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Fluorine binding site 8 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 8 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F305

b:19.2
occ:0.50
 F12 A:V50305 0.0 19.2 0.5
F12 A:V50305 0.8 9.2 0.5
C3 A:V50305 1.3 17.5 0.5
C3 A:V50305 1.8 9.4 0.5
C4 A:V50305 2.3 15.5 0.5
C2 A:V50305 2.4 17.1 0.5
F13 A:V50305 2.4 8.2 0.5
C4 A:V50305 2.4 8.8 0.5
OH A:TYR131 2.6 13.8 1.0
F13 A:V50305 2.6 20.0 0.5
C2 A:V50305 3.0 9.6 0.5
S14 A:V50305 3.1 23.0 0.5
C15 A:V50305 3.4 12.4 0.5
N16 A:V50305 3.5 13.2 1.0
C15 A:V50305 3.6 20.6 0.0
C5 A:V50305 3.6 13.2 0.5
C1 A:V50305 3.7 16.1 0.5
CG1 A:VAL121 3.7 8.7 1.0
S14 A:V50305 3.7 12.1 0.5
CZ A:TYR131 3.8 12.2 1.0
C5 A:V50305 3.8 7.5 0.5
NE2 A:GLN92 4.0 14.2 1.0
O A:HOH424 4.0 16.8 1.0
C6 A:V50305 4.0 12.9 0.5
N20 A:V50305 4.1 12.9 1.0
C17 A:V50305 4.1 15.2 1.0
C1 A:V50305 4.2 9.9 0.5
CG2 A:VAL121 4.3 8.9 1.0
CD2 A:LEU198 4.3 12.5 1.0
CE1 A:TYR131 4.3 11.8 1.0
CD1 A:LEU141 4.5 11.7 1.0
C6 A:V50305 4.5 8.6 0.5
CB A:VAL121 4.5 8.4 1.0
C19 A:V50305 4.6 13.5 1.0
C18 A:V50305 4.7 15.2 1.0
C22 A:V50305 4.8 15.3 1.0
CD A:GLN92 4.8 11.1 1.0
F10 A:V50305 4.8 14.3 0.5
CE2 A:TYR131 4.9 13.1 1.0
O9 A:V50305 4.9 11.1 0.5

Fluorine binding site 9 out of 12 in 6ql1

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Fluorine binding site 9 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 9 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F306

b:29.3
occ:1.00
 F13 A:V50306 0.0 29.3 1.0
C4 A:V50306 1.3 34.2 1.0
C3 A:V50306 2.3 38.6 1.0
C5 A:V50306 2.4 34.4 1.0
F12 A:V50306 2.6 35.3 1.0
O9 A:V50306 2.9 23.8 1.0
S7 A:V50306 3.1 30.0 1.0
O A:HOH519 3.1 20.4 1.0
CB A:HIS15 3.3 13.8 1.0
O A:HIS10 3.3 19.9 1.0
N23 A:V50306 3.4 27.2 1.0
C2 A:V50306 3.6 42.7 1.0
CG A:HIS15 3.7 16.2 1.0
C6 A:V50306 3.7 41.5 1.0
CA A:ASN11 3.8 16.2 1.0
ND1 A:HIS15 3.8 22.0 1.0
NZ A:LYS18 3.8 19.2 1.0
C1 A:V50306 4.1 44.3 1.0
CB A:ASN11 4.3 16.8 1.0
C A:HIS10 4.3 19.9 1.0
CE A:LYS18 4.4 17.1 1.0
O A:HOH460 4.4 36.8 1.0
O A:HIS15 4.5 14.5 1.0
O8 A:V50306 4.5 29.8 1.0
N A:ASN11 4.6 17.7 1.0
CA A:HIS15 4.6 13.8 1.0
CD2 A:HIS15 4.6 17.4 1.0
C A:ASN11 4.7 14.0 1.0
C A:HIS15 4.8 13.8 1.0
CE1 A:HIS15 4.8 21.5 1.0
O A:HOH454 4.8 31.5 1.0
F11 A:V50306 4.8 47.9 1.0
O A:ASN11 4.9 14.2 1.0

Fluorine binding site 10 out of 12 in 6ql1

Go back to Fluorine Binding Sites List in 6ql1
Fluorine binding site 10 out of 12 in the Crystal Structure of Chimeric Carbonic Anhydrase VI 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 10 of Crystal Structure of Chimeric Carbonic Anhydrase VI 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:F306

b:47.9
occ:1.00
 F11 A:V50306 0.0 47.9 1.0
C6 A:V50306 1.3 41.5 1.0
C1 A:V50306 2.3 44.3 1.0
C5 A:V50306 2.4 34.4 1.0
F10 A:V50306 2.6 48.8 1.0
O A:HOH430 2.6 29.6 1.0
O8 A:V50306 2.7 29.8 1.0
CB A:HIS4 3.0 39.2 1.0
CA A:HIS4 3.0 34.1 1.0
S7 A:V50306 3.1 30.0 1.0
C A:HIS4 3.2 27.1 1.0
N A:TRP5 3.2 20.7 1.0
C2 A:V50306 3.6 42.7 1.0
C4 A:V50306 3.7 34.2 1.0
O A:HIS4 4.0 27.2 1.0
OD2 A:ASP19 4.1 24.0 1.0
CA A:TRP5 4.1 16.7 1.0
C3 A:V50306 4.1 38.6 1.0
O9 A:V50306 4.1 23.8 1.0
N23 A:V50306 4.3 27.2 1.0
N A:HIS4 4.4 35.3 1.0
CG A:HIS4 4.5 44.0 1.0
CB A:TRP5 4.6 15.9 1.0
CG A:ASP19 4.6 22.2 1.0
F13 A:V50306 4.8 29.3 1.0

Reference:

J.Kazokaite, V.Kairys, J.Smirnoviene, A.Smirnov, E.Manakova, M.Tolvanen, S.Parkkila, D.Matulis. Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors. Sci Rep V. 9 12710 2019.
ISSN: ESSN 2045-2322
PubMed: 31481705
DOI: 10.1038/S41598-019-49094-0
Page generated: Fri Aug 2 00:56:16 2024

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