Fluorine in PDB 7nzr: Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide

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

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide, PDB code: 7nzr 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) 41.05 / 1.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.324, 41.16, 71.681, 90, 104.08, 90
R / Rfree (%) 12.4 / 15.9

Other elements in 7nzr:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]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 Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide (pdb code 7nzr). 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 Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide, PDB code: 7nzr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7nzr

Go back to Fluorine Binding Sites List in 7nzr
Fluorine binding site 1 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]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 Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:15.6
occ:1.00
 F18 A:V90303 0.0 15.6 1.0
C5 A:V90303 1.4 12.5 1.0
C6 A:V90303 2.3 12.2 1.0
C4 A:V90303 2.4 11.6 1.0
C19 A:V90303 2.7 15.7 1.0
N7 A:V90303 2.8 13.1 1.0
S12 A:V90303 3.0 15.7 1.0
O A:HOH515 3.0 22.5 1.0
C20 A:V90303 3.2 20.8 1.0
OE1 A:GLN67 3.3 14.6 1.0
NE2 A:GLN92 3.5 18.4 1.0
C1 A:V90303 3.5 11.9 1.0
C14 A:V90303 3.6 33.4 1.0
C3 A:V90303 3.6 10.7 1.0
O15 A:V90303 3.8 46.3 1.0
C13 A:V90303 3.9 20.6 1.0
C2 A:V90303 4.0 10.7 1.0
C26 A:V90303 4.0 19.0 1.0
CD A:GLN67 4.4 13.1 1.0
CD A:GLN92 4.5 12.5 1.0
ND1 A:HIS94 4.5 8.8 1.0
C21 A:V90303 4.6 30.1 1.0
CE1 A:HIS94 4.6 7.8 1.0
O A:HOH499 4.6 28.8 1.0
F17 A:V90303 4.7 13.9 1.0
CD1 A:LEU65 4.7 11.3 1.0
O A:HOH668 4.7 36.6 1.0
C25 A:V90303 4.8 21.7 1.0
OE1 A:GLN92 4.8 12.8 1.0

Fluorine binding site 2 out of 3 in 7nzr

Go back to Fluorine Binding Sites List in 7nzr
Fluorine binding site 2 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]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 Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:13.9
occ:1.00
 F17 A:V90303 0.0 13.9 1.0
C1 A:V90303 1.4 11.9 1.0
C2 A:V90303 2.3 10.7 1.0
C6 A:V90303 2.4 12.2 1.0
F16 A:V90303 2.6 12.4 1.0
OG1 A:THR199 2.7 29.4 0.5
CG2 A:THR199 2.9 17.7 0.5
CD2 A:TYR64 3.0 13.5 1.0
S12 A:V90303 3.0 15.7 1.0
CE2 A:TYR64 3.2 14.4 1.0
C13 A:V90303 3.3 20.6 1.0
CB A:THR199 3.4 17.1 0.5
CD2 A:LEU65 3.4 11.5 1.0
OG1 A:THR199 3.4 17.4 0.5
C5 A:V90303 3.6 12.5 1.0
CG2 A:THR199 3.6 11.9 0.5
C3 A:V90303 3.6 10.7 1.0
CB A:THR199 3.7 19.2 0.5
CG A:LEU65 4.0 9.2 1.0
C4 A:V90303 4.1 11.6 1.0
CG A:TYR64 4.2 14.2 1.0
O A:HOH401 4.3 30.2 1.0
CE1 A:HIS96 4.3 8.7 1.0
C14 A:V90303 4.3 33.4 1.0
CZ A:TYR64 4.5 14.0 1.0
CH2 A:TRP5 4.5 46.2 1.0
O A:HOH459 4.6 11.7 1.0
F18 A:V90303 4.7 15.6 1.0
CB A:TYR64 4.7 12.0 1.0
CD1 A:LEU65 4.8 11.3 1.0
CA A:THR199 4.8 13.9 0.5
O A:HOH551 4.9 29.8 1.0
CA A:THR199 4.9 15.0 0.5

Fluorine binding site 3 out of 3 in 7nzr

Go back to Fluorine Binding Sites List in 7nzr
Fluorine binding site 3 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]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 Va with 2- (Cyclooctylamino)-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfanyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:12.4
occ:1.00
 F16 A:V90303 0.0 12.4 1.0
C2 A:V90303 1.4 10.7 1.0
C3 A:V90303 2.3 10.7 1.0
C1 A:V90303 2.3 11.9 1.0
F17 A:V90303 2.6 13.9 1.0
N11 A:V90303 2.7 8.2 1.0
OG1 A:THR199 2.8 29.4 0.5
S8 A:V90303 2.9 9.9 1.0
OG1 A:THR198 3.1 8.7 1.0
O9 A:V90303 3.2 10.2 1.0
CE1 A:HIS96 3.2 8.7 1.0
CG2 A:THR199 3.3 17.7 0.5
CB A:THR199 3.3 17.1 0.5
OG1 A:THR199 3.5 17.4 0.5
C6 A:V90303 3.6 12.2 1.0
C4 A:V90303 3.6 11.6 1.0
ZN A:ZN301 3.6 8.0 1.0
N A:THR199 3.7 11.8 0.5
O A:HOH401 3.7 30.2 1.0
NE2 A:HIS96 3.7 8.3 1.0
N A:THR199 3.8 11.8 0.5
O A:HOH459 3.8 11.7 1.0
C A:THR198 3.9 10.1 1.0
CB A:THR199 3.9 19.2 0.5
C5 A:V90303 4.0 12.5 1.0
CA A:THR199 4.2 13.9 0.5
O A:THR198 4.2 12.3 1.0
O10 A:V90303 4.3 9.6 1.0
CB A:THR198 4.3 9.0 1.0
CA A:THR199 4.3 15.0 0.5
CA A:THR198 4.3 8.9 1.0
N A:THR198 4.3 8.8 1.0
NE2 A:HIS94 4.4 7.6 1.0
CG2 A:THR199 4.4 11.9 0.5
ND1 A:HIS96 4.4 7.7 1.0
CD2 A:LEU65 4.5 11.5 1.0
CE2 A:TYR64 4.6 14.4 1.0
N7 A:V90303 4.8 13.1 1.0
OE1 A:GLU106 4.8 9.6 1.0

Reference:

A.Smirnov, A.Smirnov, E.Manakova, S.Grazulis. N/A N/A.
Page generated: Fri Aug 2 10:25:31 2024

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