Fluorine in PDB 6yha: Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 6yha 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) 39.22 / 1.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.846, 40.768, 70.369, 90, 103.45, 90
R / Rfree (%) 12.8 / 17.1

Other elements in 6yha:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide (pdb code 6yha). 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 6yha:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6yha

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Fluorine binding site 1 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:15.0
occ:1.00
F18 A:3TV305 0.0 15.0 1.0
C7 A:3TV305 1.3 13.0 1.0
C6 A:3TV305 2.3 12.3 1.0
C8 A:3TV305 2.4 13.4 1.0
F17 A:3TV305 2.6 12.3 1.0
OG1 A:THR200 2.8 14.7 1.0
S11 A:3TV305 2.9 17.3 1.0
O A:PRO201 3.3 13.2 1.0
O A:HOH421 3.4 22.0 1.0
O A:THR200 3.5 11.6 1.0
CD1 A:LEU198 3.6 13.6 1.0
C9 A:3TV305 3.6 13.0 1.0
C5 A:3TV305 3.6 11.2 1.0
OXT A:LML304 3.7 23.3 1.0
O A:HOH455 3.7 24.5 1.0
CB A:LEU198 3.8 11.4 1.0
CD A:PRO202 3.9 13.8 1.0
C A:PRO201 4.0 12.2 1.0
C10 A:3TV305 4.0 14.3 1.0
C A:THR200 4.1 11.7 1.0
CG A:LEU198 4.1 10.7 1.0
CB A:THR200 4.1 12.2 1.0
N A:PRO202 4.3 12.4 1.0
CD2 A:LEU198 4.3 11.6 1.0
N A:THR200 4.4 11.1 1.0
CA A:THR200 4.4 12.0 1.0
C1 A:LML304 4.6 22.4 1.0
C12 A:3TV305 4.6 25.6 1.0
O A:HOH575 4.6 18.9 1.0
C13 A:3TV305 4.7 26.2 1.0
F15 A:3TV305 4.7 19.5 1.0
CG2 A:THR200 4.8 14.0 1.0
N A:PRO201 4.9 12.2 1.0
CA A:LEU198 4.9 9.5 1.0

Fluorine binding site 2 out of 8 in 6yha

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Fluorine binding site 2 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:12.3
occ:1.00
F17 A:3TV305 0.0 12.3 1.0
C6 A:3TV305 1.3 12.3 1.0
C5 A:3TV305 2.3 11.2 1.0
C7 A:3TV305 2.3 13.0 1.0
F18 A:3TV305 2.6 15.0 1.0
N A:THR200 3.0 11.1 1.0
S1 A:3TV305 3.0 10.4 1.0
N2 A:3TV305 3.0 9.1 1.0
O4 A:3TV305 3.0 10.1 1.0
OG1 A:THR200 3.1 14.7 1.0
N A:THR199 3.1 9.9 1.0
CB A:LEU198 3.4 11.4 1.0
O A:HOH575 3.5 18.9 1.0
C10 A:3TV305 3.6 14.3 1.0
CG2 A:THR200 3.6 14.0 1.0
C8 A:3TV305 3.6 13.4 1.0
CB A:THR200 3.6 12.2 1.0
CA A:THR200 3.7 12.0 1.0
O A:HOH421 3.7 22.0 1.0
C A:LEU198 3.7 9.5 1.0
CA A:LEU198 3.8 9.5 1.0
O A:THR200 3.8 11.6 1.0
C A:THR199 3.8 10.4 1.0
OG1 A:THR199 3.9 9.7 1.0
CA A:THR199 3.9 9.9 1.0
C9 A:3TV305 4.1 13.0 1.0
C A:THR200 4.2 11.7 1.0
O3 A:3TV305 4.3 10.8 1.0
CD2 A:LEU198 4.3 11.6 1.0
CG A:LEU198 4.4 10.7 1.0
CB A:THR199 4.6 9.2 1.0
F16 A:3TV305 4.7 17.2 1.0
O A:LEU198 4.7 10.7 1.0
CD1 A:LEU198 4.8 13.6 1.0
O A:THR199 4.9 11.7 1.0
ZN A:ZN301 4.9 9.0 1.0

Fluorine binding site 3 out of 8 in 6yha

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Fluorine binding site 3 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:19.5
occ:1.00
F15 A:3TV305 0.0 19.5 1.0
C9 A:3TV305 1.3 13.0 1.0
C10 A:3TV305 2.3 14.3 1.0
C8 A:3TV305 2.3 13.4 1.0
F16 A:3TV305 2.6 17.2 1.0
C12 A:3TV305 2.9 25.6 1.0
S11 A:3TV305 3.1 17.3 1.0
NE2 A:GLN92 3.3 13.5 1.0
C13 A:3TV305 3.4 26.2 1.0
C7 A:3TV305 3.6 13.0 1.0
C5 A:3TV305 3.6 11.2 1.0
O A:HOH511 3.6 21.6 1.0
O A:HOH440 3.9 17.5 1.0
CG1 A:VAL121 4.0 10.6 1.0
C6 A:3TV305 4.1 12.3 1.0
O1 A:LML304 4.4 23.6 1.0
CD A:GLN92 4.4 11.3 1.0
O A:HOH592 4.4 37.9 1.0
O A:HOH594 4.6 36.7 1.0
CG2 A:VAL121 4.6 11.3 1.0
F18 A:3TV305 4.7 15.0 1.0
CD2 A:LEU198 4.7 11.6 1.0
CB A:VAL121 4.8 9.4 1.0
C14 A:3TV305 4.8 35.1 1.0
CD1 A:LEU141 4.8 14.1 1.0
C1 A:LML304 4.8 22.4 1.0

Fluorine binding site 4 out of 8 in 6yha

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Fluorine binding site 4 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:17.2
occ:1.00
F16 A:3TV305 0.0 17.2 1.0
C10 A:3TV305 1.3 14.3 1.0
C9 A:3TV305 2.3 13.0 1.0
C5 A:3TV305 2.3 11.2 1.0
F15 A:3TV305 2.6 19.5 1.0
O3 A:3TV305 2.7 10.8 1.0
CG2 A:VAL121 3.0 11.3 1.0
S1 A:3TV305 3.1 10.4 1.0
CG1 A:VAL121 3.4 10.6 1.0
CE1 A:HIS94 3.5 9.7 1.0
C8 A:3TV305 3.5 13.4 1.0
C6 A:3TV305 3.6 12.3 1.0
NE2 A:GLN92 3.8 13.5 1.0
CB A:VAL121 3.8 9.4 1.0
O A:HOH440 4.0 17.5 1.0
O4 A:3TV305 4.0 10.1 1.0
C7 A:3TV305 4.0 13.0 1.0
N2 A:3TV305 4.3 9.1 1.0
ND1 A:HIS94 4.3 9.4 1.0
NE2 A:HIS94 4.4 9.3 1.0
CD A:GLN92 4.5 11.3 1.0
CG2 A:VAL143 4.5 11.1 1.0
O A:HOH575 4.6 18.9 1.0
CD2 A:LEU198 4.6 11.6 1.0
F17 A:3TV305 4.7 12.3 1.0
OE1 A:GLN92 4.9 11.5 1.0
ZN A:ZN301 5.0 9.0 1.0

Fluorine binding site 5 out of 8 in 6yha

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Fluorine binding site 5 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:37.4
occ:1.00
F18 A:3TV306 0.0 37.4 1.0
C7 A:3TV306 1.3 31.0 1.0
C8 A:3TV306 2.3 26.2 1.0
C6 A:3TV306 2.4 30.5 1.0
N A:HIS4 2.5 34.6 1.0
F17 A:3TV306 2.7 31.2 1.0
S11 A:3TV306 2.9 34.4 1.0
O A:HOH600 3.3 37.3 1.0
C9 A:3TV306 3.5 31.9 1.0
CA A:HIS4 3.6 35.0 1.0
C5 A:3TV306 3.6 26.7 1.0
O A:HIS4 3.9 27.5 1.0
C A:HIS4 4.0 24.8 1.0
C10 A:3TV306 4.1 27.5 1.0
C12 A:3TV306 4.2 37.9 1.0
F15 A:3TV306 4.6 35.9 1.0
N A:TRP5 4.8 19.2 1.0
CB A:HIS4 4.9 32.0 1.0

Fluorine binding site 6 out of 8 in 6yha

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Fluorine binding site 6 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:31.2
occ:1.00
F17 A:3TV306 0.0 31.2 1.0
C6 A:3TV306 1.4 30.5 1.0
C7 A:3TV306 2.4 31.0 1.0
C5 A:3TV306 2.5 26.7 1.0
O A:HOH519 2.7 31.4 1.0
F18 A:3TV306 2.7 37.4 1.0
O4 A:3TV306 2.9 31.7 1.0
S1 A:3TV306 3.2 28.0 1.0
C A:HIS4 3.4 24.8 1.0
N A:TRP5 3.5 19.2 1.0
N A:HIS4 3.5 34.6 1.0
CA A:HIS4 3.5 35.0 1.0
C8 A:3TV306 3.6 26.2 1.0
C10 A:3TV306 3.7 27.5 1.0
OD2 A:ASP19 3.9 27.5 1.0
O A:HIS4 3.9 27.5 1.0
C9 A:3TV306 4.1 31.9 1.0
O3 A:3TV306 4.2 25.6 1.0
CA A:TRP5 4.2 18.0 1.0
CG A:ASP19 4.4 25.5 1.0
N2 A:3TV306 4.4 25.0 1.0
CB A:TRP5 4.6 17.8 1.0
F16 A:3TV306 4.9 28.9 1.0
OD1 A:ASP19 5.0 22.7 1.0

Fluorine binding site 7 out of 8 in 6yha

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Fluorine binding site 7 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:35.9
occ:1.00
F15 A:3TV306 0.0 35.9 1.0
C9 A:3TV306 1.3 31.9 1.0
C10 A:3TV306 2.3 27.5 1.0
C8 A:3TV306 2.4 26.2 1.0
F16 A:3TV306 2.4 28.9 1.0
O A:HOH611 3.0 35.9 1.0
S11 A:3TV306 3.0 34.4 1.0
O A:HIS10 3.0 22.0 1.0
C12 A:3TV306 3.1 37.9 1.0
O A:HOH506 3.4 18.5 1.0
C5 A:3TV306 3.6 26.7 1.0
C7 A:3TV306 3.6 31.0 1.0
C13 A:3TV306 4.0 40.7 1.0
C6 A:3TV306 4.1 30.5 1.0
C A:HIS10 4.1 21.0 1.0
CA A:ASN11 4.5 17.7 1.0
CB A:ASN11 4.5 17.3 1.0
F18 A:3TV306 4.6 37.4 1.0
ND1 A:HIS15 4.7 16.8 1.0
NZ A:LYS18 4.7 15.1 1.0
N A:ASN11 4.8 16.9 1.0

Fluorine binding site 8 out of 8 in 6yha

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Fluorine binding site 8 out of 8 in the Crystal Structure of Chimeric Carbonic Anhydrase XII 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 Chimeric Carbonic Anhydrase XII with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:28.9
occ:1.00
F16 A:3TV306 0.0 28.9 1.0
C10 A:3TV306 1.3 27.5 1.0
C9 A:3TV306 2.2 31.9 1.0
F15 A:3TV306 2.4 35.9 1.0
C5 A:3TV306 2.5 26.7 1.0
O3 A:3TV306 3.0 25.6 1.0
O A:HOH506 3.1 18.5 1.0
CB A:HIS15 3.2 12.9 1.0
S1 A:3TV306 3.2 28.0 1.0
O A:HIS10 3.3 22.0 1.0
C8 A:3TV306 3.5 26.2 1.0
CG A:HIS15 3.6 13.7 1.0
N2 A:3TV306 3.6 25.0 1.0
ND1 A:HIS15 3.7 16.8 1.0
C6 A:3TV306 3.7 30.5 1.0
CA A:ASN11 3.8 17.7 1.0
NZ A:LYS18 3.9 15.1 1.0
C7 A:3TV306 4.1 31.0 1.0
O A:HOH611 4.2 35.9 1.0
CB A:ASN11 4.2 17.3 1.0
CE A:LYS18 4.3 15.2 1.0
C A:HIS10 4.3 21.0 1.0
O A:HIS15 4.4 13.3 1.0
CA A:HIS15 4.5 12.7 1.0
CD2 A:HIS15 4.5 16.7 1.0
N A:ASN11 4.6 16.9 1.0
C A:ASN11 4.6 14.1 1.0
C A:HIS15 4.6 12.7 1.0
CE1 A:HIS15 4.6 19.1 1.0
O A:HOH413 4.7 32.0 1.0
O4 A:3TV306 4.7 31.7 1.0
O A:ASN11 4.8 15.8 1.0
F17 A:3TV306 4.9 31.2 1.0
S11 A:3TV306 4.9 34.4 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 2,3,5,6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide To Be Published.
Page generated: Sat Apr 17 15:34:29 2021

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