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Fluorine in PDB 6yh8: Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide, PDB code: 6yh8 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) 39.57 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.035, 41.044, 71.429, 90, 103.93, 90
R / Rfree (%) 13.6 / 17.2

Other elements in 6yh8:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-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-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide (pdb code 6yh8). 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-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide, PDB code: 6yh8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6yh8

Go back to Fluorine Binding Sites List in 6yh8
Fluorine binding site 1 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-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-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:19.5
occ:1.00
F11 A:OQT304 0.0 19.5 1.0
C10 A:OQT304 1.4 14.4 1.0
C9 A:OQT304 2.3 15.2 1.0
C12 A:OQT304 2.4 12.3 1.0
N13 A:OQT304 2.8 13.7 1.0
C14 A:OQT304 2.9 14.9 1.0
NE2 A:GLN92 2.9 13.9 1.0
O A:HOH561 3.2 25.3 1.0
C23 A:OQT304 3.5 19.2 1.0
C7 A:OQT304 3.5 12.7 1.0
C4 A:OQT304 3.7 10.8 1.0
CG1 A:VAL121 3.9 9.9 1.0
CD A:GLN92 4.0 12.2 1.0
C5 A:OQT304 4.0 12.6 1.0
CG2 A:VAL121 4.1 8.4 1.0
C15 A:OQT304 4.2 16.0 1.0
CB A:VAL121 4.4 8.1 1.0
C22 A:OQT304 4.5 25.6 1.0
CG A:GLN92 4.5 12.5 1.0
F8 A:OQT304 4.7 15.3 1.0
OE1 A:GLN92 4.8 13.8 1.0
C16 A:OQT304 5.0 17.6 1.0
C21 A:OQT304 5.0 20.8 1.0
CE1 A:HIS94 5.0 8.6 1.0

Fluorine binding site 2 out of 3 in 6yh8

Go back to Fluorine Binding Sites List in 6yh8
Fluorine binding site 2 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-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-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:15.3
occ:1.00
F8 A:OQT304 0.0 15.3 1.0
C7 A:OQT304 1.4 12.7 1.0
C5 A:OQT304 2.3 12.6 1.0
C9 A:OQT304 2.4 15.2 1.0
F6 A:OQT304 2.7 15.7 1.0
CG2 A:VAL143 3.3 8.5 1.0
CD1 A:LEU198 3.3 14.4 1.0
CG2 A:VAL207 3.4 8.8 1.0
CD1 A:LEU141 3.4 10.1 1.0
C10 A:OQT304 3.6 14.4 1.0
C4 A:OQT304 3.6 10.8 1.0
CG A:LEU198 4.0 15.9 1.0
C12 A:OQT304 4.2 12.3 1.0
CG1 A:VAL121 4.3 9.9 1.0
CB A:LEU141 4.4 7.3 1.0
CA A:LEU198 4.5 7.9 1.0
CG A:LEU141 4.6 8.8 1.0
CG1 A:VAL207 4.6 7.7 1.0
CB A:VAL207 4.6 7.2 1.0
F11 A:OQT304 4.7 19.5 1.0
CB A:VAL143 4.7 7.0 1.0
CG2 A:VAL121 4.7 8.4 1.0
CB A:LEU198 4.8 10.5 1.0
N A:LEU198 4.9 7.5 1.0

Fluorine binding site 3 out of 3 in 6yh8

Go back to Fluorine Binding Sites List in 6yh8
Fluorine binding site 3 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-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-[(1S)-1,2, 3,4-Tetrahydronapthalen-1-Ylamino)-3,5,6-Trifluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:15.7
occ:1.00
F6 A:OQT304 0.0 15.7 1.0
C5 A:OQT304 1.4 12.6 1.0
C4 A:OQT304 2.3 10.8 1.0
C7 A:OQT304 2.4 12.7 1.0
F8 A:OQT304 2.7 15.3 1.0
N3 A:OQT304 2.9 9.4 1.0
S2 A:OQT304 2.9 11.7 1.0
O1 A:OQT304 3.0 14.5 1.0
CA A:LEU198 3.5 7.9 1.0
C12 A:OQT304 3.7 12.3 1.0
C9 A:OQT304 3.7 15.2 1.0
N A:THR199 3.7 8.1 1.0
CG A:LEU198 3.8 15.9 1.0
CZ2 A:TRP209 3.9 7.7 1.0
C10 A:OQT304 4.1 14.4 1.0
C A:LEU198 4.1 7.2 1.0
CB A:LEU198 4.1 10.5 1.0
CD1 A:LEU198 4.2 14.4 1.0
CH2 A:TRP209 4.3 7.5 1.0
CG2 A:VAL143 4.3 8.5 1.0
O A:SER197 4.3 7.0 1.0
O24 A:OQT304 4.3 14.2 1.0
ZN A:ZN301 4.4 6.7 1.0
OG1 A:THR199 4.4 7.8 1.0
N A:LEU198 4.4 7.5 1.0
CG2 A:VAL207 4.7 8.8 1.0
C A:SER197 4.8 6.7 1.0
N13 A:OQT304 4.8 13.7 1.0
CA A:THR199 4.9 8.7 1.0
CG2 A:THR199 4.9 8.6 1.0
ND1 A:HIS119 4.9 6.3 1.0
CE2 A:TRP209 5.0 6.7 1.0
CB A:THR199 5.0 7.8 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-3,5, 6-Trifluorobenzenesulfonamide To Be Published.
Page generated: Fri Aug 2 04:38:16 2024

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