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Fluorine in PDB 6yhc: Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6yhc 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) 40.68 / 1.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.89, 40.963, 71.406, 90, 103.78, 90
R / Rfree (%) 13 / 17.2

Other elements in 6yhc:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 6yhc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6yhc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6yhc

Go back to Fluorine Binding Sites List in 6yhc
Fluorine binding site 1 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:18.8
occ:1.00
 F27 A:WWO303 0.0 18.8 1.0
C5 A:WWO303 1.4 18.0 1.0
C6 A:WWO303 2.4 21.2 1.0
C4 A:WWO303 2.4 15.0 1.0
C14 A:WWO303 2.7 25.4 1.0
O9 A:WWO303 2.7 13.7 1.0
N26 A:WWO303 2.8 23.8 1.0
S7 A:WWO303 2.9 13.3 1.0
O8 A:WWO303 3.1 14.4 1.0
CD2 A:LEU198 3.3 17.5 1.0
C3 A:WWO303 3.6 15.2 1.0
C1 A:WWO303 3.7 19.8 1.0
CG2 A:VAL121 3.7 13.2 1.0
CG1 A:VAL121 3.9 13.2 1.0
C15 A:WWO303 4.1 26.9 1.0
C2 A:WWO303 4.1 20.1 1.0
N10 A:WWO303 4.4 13.1 1.0
CE1 A:HIS94 4.4 12.3 1.0
CB A:VAL121 4.4 12.3 1.0
CG2 A:VAL143 4.6 12.5 1.0
CG A:LEU198 4.6 14.0 1.0
CD1 A:LEU141 4.8 17.5 1.0
F12 A:WWO303 4.8 18.6 1.0
C16 A:WWO303 4.9 32.5 1.0
CB A:LEU198 4.9 13.3 1.0
C20 A:WWO303 5.0 25.4 1.0

Fluorine binding site 2 out of 6 in 6yhc

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Fluorine binding site 2 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:18.6
occ:1.00
 F12 A:WWO303 0.0 18.6 1.0
C3 A:WWO303 1.4 15.2 1.0
C2 A:WWO303 2.3 20.1 1.0
C4 A:WWO303 2.4 15.0 1.0
F13 A:WWO303 2.6 24.7 1.0
N10 A:WWO303 2.6 13.1 1.0
ZN A:ZN301 3.0 11.6 1.0
S7 A:WWO303 3.2 13.3 1.0
CG2 A:THR200 3.2 15.0 1.0
NE2 A:HIS94 3.2 11.0 1.0
CE1 A:HIS96 3.4 12.1 1.0
OG1 A:THR200 3.5 19.4 1.0
NE2 A:HIS96 3.5 11.5 1.0
C1 A:WWO303 3.6 19.8 1.0
C5 A:WWO303 3.7 18.0 1.0
OG1 A:THR199 3.8 11.8 1.0
CD2 A:HIS94 3.9 12.3 1.0
CE1 A:HIS94 3.9 12.3 1.0
CB A:THR200 4.0 14.4 1.0
O8 A:WWO303 4.0 14.4 1.0
O9 A:WWO303 4.1 13.7 1.0
C6 A:WWO303 4.1 21.2 1.0
O A:HOH482 4.3 23.0 1.0
N A:THR200 4.5 12.5 1.0
ND1 A:HIS96 4.7 12.8 1.0
ND1 A:HIS94 4.7 12.5 1.0
CG A:HIS94 4.7 11.9 1.0
O A:HOH412 4.7 39.1 1.0
F27 A:WWO303 4.8 18.8 1.0
CA A:THR200 4.8 12.6 1.0
C A:THR199 4.9 11.5 1.0
CD2 A:HIS96 4.9 11.1 1.0
O A:HOH422 4.9 14.8 1.0

Fluorine binding site 3 out of 6 in 6yhc

Go back to Fluorine Binding Sites List in 6yhc
Fluorine binding site 3 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:24.7
occ:1.00
 F13 A:WWO303 0.0 24.7 1.0
C2 A:WWO303 1.3 20.1 1.0
C3 A:WWO303 2.3 15.2 1.0
C1 A:WWO303 2.3 19.8 1.0
F12 A:WWO303 2.6 18.6 1.0
O23 A:WWO303 2.6 28.9 1.0
S11 A:WWO303 2.9 25.8 1.0
NE2 A:HIS64 2.9 24.4 0.5
O A:HOH412 3.2 39.1 1.0
OG1 A:THR200 3.3 19.4 1.0
C21 A:WWO303 3.3 34.3 1.0
CG2 A:THR200 3.6 15.0 1.0
C4 A:WWO303 3.6 15.0 1.0
C6 A:WWO303 3.6 21.2 1.0
CD2 A:HIS64 3.6 19.1 0.5
CB A:THR200 3.9 14.4 1.0
CE1 A:HIS64 4.0 21.0 0.5
C5 A:WWO303 4.1 18.0 1.0
O25 A:WWO303 4.2 39.3 1.0
O A:HOH482 4.3 23.0 1.0
O22 A:WWO303 4.3 35.2 1.0
C24 A:WWO303 4.4 48.2 1.0
NE2 A:HIS94 4.7 11.0 1.0
CD2 A:HIS94 4.8 12.3 1.0
CE1 A:HIS94 4.8 12.3 1.0
ND2 A:ASN62 4.8 27.1 1.0
N26 A:WWO303 4.8 23.8 1.0
CG A:HIS64 4.9 21.6 0.5

Fluorine binding site 4 out of 6 in 6yhc

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Fluorine binding site 4 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:37.7
occ:1.00
 F27 A:WWO304 0.0 37.7 1.0
C5 A:WWO304 1.4 39.8 1.0
C4 A:WWO304 2.3 38.0 1.0
C6 A:WWO304 2.4 43.1 1.0
N10 A:WWO304 2.7 28.1 1.0
C14 A:WWO304 2.8 37.4 1.0
S7 A:WWO304 2.8 43.0 1.0
N26 A:WWO304 2.9 50.7 1.0
O A:ASP180 3.2 15.1 1.0
CB A:ASP180 3.2 18.0 1.0
O9 A:WWO304 3.4 31.9 1.0
N A:GLY183 3.5 15.4 1.0
CA A:GLY183 3.5 16.3 1.0
CG A:ASP180 3.6 21.2 1.0
C3 A:WWO304 3.6 35.5 1.0
C1 A:WWO304 3.6 45.8 1.0
OD2 A:ASP180 3.8 27.6 1.0
C A:ASP180 4.0 15.1 1.0
C2 A:WWO304 4.1 35.3 1.0
CA A:ASP180 4.1 15.3 1.0
C15 A:WWO304 4.2 50.0 1.0
OD1 A:ASP180 4.3 18.8 1.0
O8 A:WWO304 4.3 34.8 1.0
N A:ASP180 4.5 15.8 1.0
C A:ARG182 4.6 15.5 1.0
F12 A:WWO304 4.8 41.8 1.0
C A:GLY183 4.8 16.6 1.0
N A:ARG182 4.9 15.0 1.0
CA A:GLY156 5.0 17.3 1.0

Fluorine binding site 5 out of 6 in 6yhc

Go back to Fluorine Binding Sites List in 6yhc
Fluorine binding site 5 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:41.8
occ:1.00
 F12 A:WWO304 0.0 41.8 1.0
C3 A:WWO304 1.4 35.5 1.0
C2 A:WWO304 2.4 35.3 1.0
C4 A:WWO304 2.4 38.0 1.0
F13 A:WWO304 2.7 36.2 1.0
O8 A:WWO304 2.7 34.8 1.0
O A:HOH448 2.8 25.6 1.0
S7 A:WWO304 3.2 43.0 1.0
O A:PRO155 3.6 16.6 1.0
C5 A:WWO304 3.7 39.8 1.0
C1 A:WWO304 3.7 45.8 1.0
CA A:GLY156 3.8 17.3 1.0
O A:HOH611 3.9 50.0 1.0
C A:PRO155 4.1 14.6 1.0
N A:GLY156 4.2 15.7 1.0
C6 A:WWO304 4.2 43.1 1.0
N10 A:WWO304 4.3 28.1 1.0
O9 A:WWO304 4.4 31.9 1.0
C A:GLY156 4.6 16.1 1.0
O A:GLY156 4.8 19.2 1.0
F27 A:WWO304 4.8 37.7 1.0

Fluorine binding site 6 out of 6 in 6yhc

Go back to Fluorine Binding Sites List in 6yhc
Fluorine binding site 6 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase XII with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:36.2
occ:1.00
 F13 A:WWO304 0.0 36.2 1.0
C2 A:WWO304 1.3 35.3 1.0
C3 A:WWO304 2.3 35.5 1.0
C1 A:WWO304 2.4 45.8 1.0
F12 A:WWO304 2.7 41.8 1.0
S11 A:WWO304 2.9 44.0 1.0
O23 A:WWO304 2.9 55.4 1.0
C21 A:WWO304 3.5 54.5 1.0
C4 A:WWO304 3.6 38.0 1.0
CB A:PRO155 3.6 19.2 1.0
C6 A:WWO304 3.7 43.1 1.0
C24 A:WWO304 3.8 69.9 1.0
C A:PRO155 3.9 14.6 1.0
C5 A:WWO304 4.1 39.8 1.0
N A:GLY156 4.1 15.7 1.0
O A:PRO155 4.1 16.6 1.0
CA A:GLY156 4.4 17.3 1.0
CA A:PRO155 4.4 16.8 1.0
O22 A:WWO304 4.4 74.0 1.0
O25 A:WWO304 4.5 80.6 1.0
CG A:PRO155 4.8 24.1 1.0
N26 A:WWO304 4.8 50.7 1.0
O A:HOH448 4.9 25.6 1.0
O A:HOH521 5.0 20.2 1.0

Reference:

A.Smirnov, E.Manakova, S.Grazulis. Crystal Structure of Chimeric Carbonic Anhydrase XII with 3-(Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide To Be Published.
Page generated: Fri Aug 2 04:42:19 2024

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