Fluorine in PDB 7nzs: Crystal Structure of Chimeric Carbonic Anhydrase Va with 2,3,5,6- Tetrafluoro-4-(Propylsulfanyl)Benzenesulfonamide

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

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

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase Va with 2,3,5,6- Tetrafluoro-4-(Propylsulfanyl)Benzenesulfonamide, PDB code: 7nzs 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) 40.85 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.13, 41.304, 71.25, 90, 104.18, 90
R / Rfree (%) 16.9 / 20.2

Other elements in 7nzs:

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

Fluorine binding site 1 out of 8 in 7nzs

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

b:19.9
occ:1.00
 F18 A:3TV305 0.0 19.9 1.0
C7 A:3TV305 1.3 19.3 1.0
C6 A:3TV305 2.3 15.2 1.0
C8 A:3TV305 2.4 18.5 1.0
F17 A:3TV305 2.6 15.2 1.0
S11 A:3TV305 3.0 24.3 1.0
OH A:TYR130 3.2 26.8 1.0
O A:HOH584 3.4 32.3 1.0
C13 A:3TV305 3.5 22.1 1.0
C12 A:3TV305 3.6 31.9 1.0
C5 A:3TV305 3.6 13.8 1.0
C9 A:3TV305 3.6 20.9 1.0
CG1 A:VAL121 3.7 11.7 1.0
NE2 A:GLN92 3.9 19.8 1.0
CZ A:TYR130 4.0 20.5 1.0
CE1 A:TYR130 4.1 19.4 1.0
C10 A:3TV305 4.1 16.5 1.0
CD2 A:LEU197 4.1 14.8 1.0
CD1 A:LEU140 4.2 14.3 1.0
CG2 A:VAL121 4.3 10.7 1.0
CB A:VAL121 4.5 10.8 1.0
C14 A:3TV305 4.6 25.5 1.0
F15 A:3TV305 4.7 20.6 1.0
CD A:GLN92 4.9 15.9 1.0

Fluorine binding site 2 out of 8 in 7nzs

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

b:15.2
occ:1.00
 F17 A:3TV305 0.0 15.2 1.0
C6 A:3TV305 1.3 15.2 1.0
C5 A:3TV305 2.3 13.8 1.0
C7 A:3TV305 2.3 19.3 1.0
F18 A:3TV305 2.6 19.9 1.0
O3 A:3TV305 2.8 11.0 1.0
S1 A:3TV305 2.9 11.6 1.0
O4 A:3TV305 3.2 11.6 1.0
CD2 A:LEU197 3.4 14.8 1.0
C8 A:3TV305 3.5 18.5 1.0
C10 A:3TV305 3.5 16.5 1.0
CG2 A:VAL121 3.7 10.7 1.0
CG1 A:VAL121 3.7 11.7 1.0
CG2 A:VAL142 3.9 10.1 1.0
CD1 A:LEU140 3.9 14.3 1.0
C9 A:3TV305 4.0 20.9 1.0
CB A:VAL121 4.3 10.8 1.0
N2 A:3TV305 4.5 13.3 1.0
CE1 A:HIS94 4.6 9.4 1.0
F16 A:3TV305 4.7 20.8 1.0
CG A:LEU197 4.8 12.5 1.0

Fluorine binding site 3 out of 8 in 7nzs

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

b:20.6
occ:1.00
 F15 A:3TV305 0.0 20.6 1.0
C9 A:3TV305 1.3 20.9 1.0
C10 A:3TV305 2.3 16.5 1.0
C8 A:3TV305 2.3 18.5 1.0
F16 A:3TV305 2.5 20.8 1.0
S11 A:3TV305 2.9 24.3 1.0
O A:HOH406 3.4 31.8 1.0
OG1 A:THR199 3.5 16.1 1.0
C5 A:3TV305 3.6 13.8 1.0
C7 A:3TV305 3.6 19.3 1.0
C14 A:3TV305 3.6 25.5 1.0
CE1 A:TYR64 3.7 18.7 0.5
CD2 A:LEU65 3.9 15.4 1.0
C6 A:3TV305 4.0 15.2 1.0
CG2 A:THR199 4.2 14.5 1.0
C12 A:3TV305 4.2 31.9 1.0
C13 A:3TV305 4.3 22.1 1.0
OH A:TYR64 4.3 19.8 0.5
CB A:THR199 4.4 14.5 1.0
CZ A:TYR64 4.4 18.8 0.5
CD1 A:TYR64 4.6 18.8 0.5
CE1 A:HIS94 4.7 9.4 1.0
F18 A:3TV305 4.7 19.9 1.0
NE2 A:GLN92 4.8 19.8 1.0
NE2 A:HIS94 4.8 8.1 1.0
CG A:LEU65 4.9 12.7 1.0
OE1 A:GLN67 4.9 21.0 1.0

Fluorine binding site 4 out of 8 in 7nzs

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

b:20.8
occ:1.00
 F16 A:3TV305 0.0 20.8 1.0
C10 A:3TV305 1.3 16.5 1.0
C9 A:3TV305 2.3 20.9 1.0
C5 A:3TV305 2.4 13.8 1.0
F15 A:3TV305 2.5 20.6 1.0
N2 A:3TV305 2.6 13.3 1.0
S1 A:3TV305 3.1 11.6 1.0
ZN A:ZN301 3.3 10.4 1.0
CG2 A:THR199 3.3 14.5 1.0
NE2 A:HIS94 3.4 8.1 1.0
OG1 A:THR199 3.5 16.1 1.0
C8 A:3TV305 3.5 18.5 1.0
C6 A:3TV305 3.6 15.2 1.0
CE1 A:HIS94 3.8 9.4 1.0
CE1 A:HIS96 3.9 10.6 1.0
NE2 A:HIS96 4.0 10.1 1.0
CD2 A:LEU65 4.0 15.4 1.0
CB A:THR199 4.0 14.5 1.0
O4 A:3TV305 4.0 11.6 1.0
O3 A:3TV305 4.1 11.0 1.0
C7 A:3TV305 4.1 19.3 1.0
OG1 A:THR198 4.1 10.3 1.0
CD2 A:HIS94 4.2 10.2 1.0
N A:THR199 4.6 12.3 1.0
ND1 A:HIS94 4.7 10.3 1.0
F17 A:3TV305 4.7 15.2 1.0
CG A:HIS94 4.9 10.2 1.0
CA A:THR199 4.9 13.4 1.0
O A:HOH417 4.9 30.8 1.0
S11 A:3TV305 5.0 24.3 1.0

Fluorine binding site 5 out of 8 in 7nzs

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

b:46.3
occ:1.00
 F18 A:3TV306 0.0 46.3 1.0
C7 A:3TV306 1.3 46.1 1.0
C8 A:3TV306 2.3 42.9 1.0
C6 A:3TV306 2.4 39.5 1.0
N A:HIS4 2.6 39.6 1.0
F17 A:3TV306 2.6 42.1 1.0
S11 A:3TV306 2.9 49.1 1.0
CA A:HIS4 3.4 31.5 1.0
C9 A:3TV306 3.6 42.2 1.0
C5 A:3TV306 3.6 38.9 1.0
C12 A:3TV306 3.8 61.8 1.0
C A:HIS4 4.0 26.6 1.0
O A:HIS4 4.1 30.2 1.0
C10 A:3TV306 4.1 39.2 1.0
C13 A:3TV306 4.2 66.6 1.0
O A:HOH431 4.4 50.2 1.0
F15 A:3TV306 4.7 45.7 1.0
CB A:HIS4 4.7 28.7 1.0
CD2 A:HIS4 4.9 31.1 1.0
N A:TRP5 5.0 22.4 1.0

Fluorine binding site 6 out of 8 in 7nzs

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

b:42.1
occ:1.00
 F17 A:3TV306 0.0 42.1 1.0
C6 A:3TV306 1.3 39.5 1.0
C7 A:3TV306 2.3 46.1 1.0
C5 A:3TV306 2.5 38.9 1.0
F18 A:3TV306 2.6 46.3 1.0
O4 A:3TV306 2.8 34.4 1.0
CA A:HIS4 3.1 31.5 1.0
S1 A:3TV306 3.2 38.2 1.0
C A:HIS4 3.3 26.6 1.0
N A:TRP5 3.5 22.4 1.0
CD2 A:HIS4 3.6 31.1 1.0
C8 A:3TV306 3.6 42.9 1.0
N A:HIS4 3.6 39.6 1.0
C10 A:3TV306 3.7 39.2 1.0
O A:HIS4 3.9 30.2 1.0
OD2 A:ASP19 3.9 28.2 1.0
C9 A:3TV306 4.1 42.2 1.0
O3 A:3TV306 4.2 26.9 1.0
CG A:HIS4 4.3 31.0 1.0
CA A:TRP5 4.4 19.3 1.0
N2 A:3TV306 4.4 30.1 1.0
CB A:HIS4 4.4 28.7 1.0
CG A:ASP19 4.4 28.4 1.0
NE2 A:HIS4 4.7 41.6 1.0
OD1 A:ASP19 4.8 28.9 1.0
CB A:TRP5 4.9 18.1 1.0
F16 A:3TV306 4.9 31.5 1.0

Fluorine binding site 7 out of 8 in 7nzs

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

b:45.7
occ:1.00
 F15 A:3TV306 0.0 45.7 1.0
C9 A:3TV306 1.3 42.2 1.0
C8 A:3TV306 2.3 42.9 1.0
C10 A:3TV306 2.3 39.2 1.0
F16 A:3TV306 2.6 31.5 1.0
S11 A:3TV306 2.9 49.1 1.0
O A:HIS10 3.1 24.5 1.0
O A:HOH479 3.5 22.2 1.0
C12 A:3TV306 3.6 61.8 1.0
C7 A:3TV306 3.6 46.1 1.0
C5 A:3TV306 3.6 38.9 1.0
C6 A:3TV306 4.1 39.5 1.0
C A:HIS10 4.1 22.6 1.0
CB A:ASN11 4.4 19.4 1.0
CA A:ASN11 4.5 18.9 1.0
F18 A:3TV306 4.7 46.3 1.0
N A:ASN11 4.8 22.5 1.0
O A:HOH431 4.9 50.2 1.0
NZ A:LYS18 4.9 21.3 1.0

Fluorine binding site 8 out of 8 in 7nzs

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

b:31.5
occ:1.00
 F16 A:3TV306 0.0 31.5 1.0
C10 A:3TV306 1.3 39.2 1.0
C9 A:3TV306 2.3 42.2 1.0
C5 A:3TV306 2.4 38.9 1.0
F15 A:3TV306 2.6 45.7 1.0
O3 A:3TV306 2.9 26.9 1.0
O A:HOH479 3.0 22.2 1.0
S1 A:3TV306 3.2 38.2 1.0
CB A:HIS15 3.2 18.5 1.0
O A:HIS10 3.4 24.5 1.0
C8 A:3TV306 3.5 42.9 1.0
CG A:HIS15 3.7 20.8 1.0
C6 A:3TV306 3.7 39.5 1.0
CA A:ASN11 3.7 18.9 1.0
N2 A:3TV306 3.7 30.1 1.0
ND1 A:HIS15 3.9 23.3 1.0
NZ A:LYS18 3.9 21.3 1.0
C7 A:3TV306 4.1 46.1 1.0
CB A:ASN11 4.1 19.4 1.0
C A:HIS10 4.4 22.6 1.0
CE A:LYS18 4.4 22.1 1.0
O A:HIS15 4.5 16.8 1.0
C A:ASN11 4.5 19.0 1.0
CA A:HIS15 4.5 18.2 1.0
CD2 A:HIS15 4.5 21.2 1.0
N A:ASN11 4.6 22.5 1.0
O4 A:3TV306 4.6 34.4 1.0
O A:HOH411 4.6 40.6 1.0
C A:HIS15 4.7 17.3 1.0
O A:ASN11 4.8 19.3 1.0
CE1 A:HIS15 4.8 21.3 1.0
F17 A:3TV306 4.9 42.1 1.0
S11 A:3TV306 4.9 49.1 1.0

Reference:

A.Smirnov, A.Smirnov, E.Manakova, S.Grazulis. N/A N/A.
Page generated: Fri Aug 2 10:27:15 2024

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