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Fluorine in PDB 6yh6: Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide, PDB code: 6yh6 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) 40.47 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.773, 40.746, 69.423, 90, 104.37, 90
R / Rfree (%) 13.9 / 19.7

Other elements in 6yh6:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide 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- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide (pdb code 6yh6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide, PDB code: 6yh6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6yh6

Go back to Fluorine Binding Sites List in 6yh6
Fluorine binding site 1 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide


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- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:23.5
occ:1.00
F10 A:OQW303 0.0 23.5 1.0
C9 A:OQW303 1.4 22.2 1.0
C8 A:OQW303 2.4 24.4 1.0
C11 A:OQW303 2.4 22.4 1.0
C13 A:OQW303 2.7 18.2 1.0
O A:HOH441 2.7 48.5 1.0
N12 A:OQW303 2.8 16.7 1.0
C20 A:OQW303 2.8 22.6 1.0
C19 A:OQW303 3.2 24.9 1.0
OG1 A:THR200 3.4 16.3 1.0
O A:HOH588 3.5 40.9 1.0
C6 A:OQW303 3.6 23.7 1.0
O A:HOH584 3.6 37.2 1.0
C3 A:OQW303 3.6 18.1 1.0
C4 A:OQW303 4.2 17.0 1.0
C14 A:OQW303 4.2 21.8 1.0
C17 A:OQW303 4.5 26.4 1.0
C18 A:OQW303 4.5 21.6 1.0
NE2 A:GLN92 4.7 17.4 1.0
F7 A:OQW303 4.7 26.7 1.0
CB A:THR200 4.7 13.7 1.0

Fluorine binding site 2 out of 3 in 6yh6

Go back to Fluorine Binding Sites List in 6yh6
Fluorine binding site 2 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide


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- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:26.7
occ:1.00
F7 A:OQW303 0.0 26.7 1.0
C6 A:OQW303 1.3 23.7 1.0
C4 A:OQW303 2.3 17.0 1.0
C8 A:OQW303 2.3 24.4 1.0
F5 A:OQW303 2.6 20.6 1.0
CD1 A:LEU141 3.3 13.8 1.0
CG1 A:VAL121 3.4 13.5 1.0
O A:HOH597 3.5 36.5 1.0
C9 A:OQW303 3.6 22.2 1.0
CD2 A:LEU198 3.6 18.8 1.0
C3 A:OQW303 3.6 18.1 1.0
C11 A:OQW303 4.2 22.4 1.0
CG2 A:VAL121 4.3 11.5 1.0
CB A:VAL121 4.4 11.4 1.0
CG A:LEU141 4.7 14.6 1.0
F10 A:OQW303 4.7 23.5 1.0
NE2 A:GLN92 4.9 17.4 1.0
CD2 A:LEU141 5.0 13.9 1.0
CG A:LEU198 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in 6yh6

Go back to Fluorine Binding Sites List in 6yh6
Fluorine binding site 3 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide


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- (Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:20.6
occ:1.00
F5 A:OQW303 0.0 20.6 1.0
C4 A:OQW303 1.4 17.0 1.0
C6 A:OQW303 2.3 23.7 1.0
C3 A:OQW303 2.5 18.1 1.0
F7 A:OQW303 2.6 26.7 1.0
O22 A:OQW303 3.0 20.2 1.0
S2 A:OQW303 3.1 19.3 1.0
O1 A:OQW303 3.2 20.4 1.0
CG2 A:VAL143 3.4 14.5 1.0
CD2 A:LEU198 3.6 18.8 1.0
C8 A:OQW303 3.6 24.4 1.0
CG2 A:VAL121 3.6 11.5 1.0
CG1 A:VAL121 3.7 13.5 1.0
C11 A:OQW303 3.8 22.4 1.0
CD1 A:LEU141 4.0 13.8 1.0
C9 A:OQW303 4.1 22.2 1.0
CB A:VAL121 4.3 11.4 1.0
CG2 A:VAL207 4.5 12.8 1.0
CB A:VAL143 4.7 11.6 1.0
N21 A:OQW303 4.7 26.3 1.0
CG1 A:VAL143 4.9 12.9 1.0
CG A:LEU198 4.9 17.1 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-(Cyclooctylamino)-3,5,6-Trifluorobenzenesulfonamide To Be Published.
Page generated: Tue Jul 15 17:47:00 2025

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