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

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

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 7nzu 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) 40.90 / 1.24
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.197, 41.271, 71.531, 90, 104.24, 90
R / Rfree (%) 13.3 / 16.6

Other elements in 7nzu:

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

Fluorine binding site 1 out of 6 in 7nzu

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Fluorine binding site 1 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:17.4
occ:0.30
 F27 A:WWO302 0.0 17.4 0.3
F27 A:WWO302 1.2 17.6 0.7
C5 A:WWO302 1.3 16.3 0.3
C5 A:WWO302 1.6 17.2 0.7
C4 A:WWO302 2.3 12.0 0.3
C4 A:WWO302 2.4 13.4 0.7
C6 A:WWO302 2.4 16.0 0.3
C6 A:WWO302 2.4 19.6 0.7
O9 A:WWO302 2.6 8.7 0.3
O9 A:WWO302 2.7 9.3 0.7
N26 A:WWO302 2.8 20.0 0.7
N26 A:WWO302 2.9 16.3 0.3
C14 A:WWO302 2.9 41.3 0.7
C14 A:WWO302 3.0 30.2 0.3
CG2 A:VAL121 3.0 9.8 1.0
S7 A:WWO302 3.1 8.3 0.7
S7 A:WWO302 3.1 7.9 0.3
CE1 A:HIS94 3.3 6.8 1.0
C3 A:WWO302 3.5 11.8 0.7
C1 A:WWO302 3.6 20.2 0.7
C3 A:WWO302 3.6 11.1 0.3
C1 A:WWO302 3.6 11.3 0.3
CG1 A:VAL121 3.8 10.8 1.0
O8 A:WWO302 3.9 10.0 0.7
CB A:VAL121 3.9 8.5 1.0
C2 A:WWO302 4.0 16.4 0.7
O A:HOH520 4.0 51.9 1.0
O8 A:WWO302 4.1 9.4 0.3
C2 A:WWO302 4.1 12.5 0.3
ND1 A:HIS94 4.1 6.8 1.0
C15 A:WWO302 4.2 40.7 0.7
N10 A:WWO302 4.2 10.8 0.3
NE2 A:HIS94 4.3 6.5 1.0
N10 A:WWO302 4.3 10.5 0.7
C15 A:WWO302 4.5 38.8 0.3
C16 A:WWO302 4.6 49.8 0.7
CD2 A:LEU197 4.7 11.0 1.0
F12 A:WWO302 4.7 16.1 0.7
OE1 A:GLN92 4.7 10.9 1.0
F12 A:WWO302 4.7 11.0 0.3
CD A:GLN92 4.8 16.2 1.0
NE2 A:GLN92 4.8 20.9 1.0
CG2 A:VAL142 4.9 8.6 1.0
ZN A:ZN301 4.9 7.0 1.0

Fluorine binding site 2 out of 6 in 7nzu

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Fluorine binding site 2 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:17.6
occ:0.70
 F27 A:WWO302 0.0 17.6 0.7
C5 A:WWO302 1.1 16.3 0.3
F27 A:WWO302 1.2 17.4 0.3
C5 A:WWO302 1.4 17.2 0.7
C4 A:WWO302 1.9 12.0 0.3
C6 A:WWO302 2.1 16.0 0.3
C4 A:WWO302 2.3 13.4 0.7
C6 A:WWO302 2.4 19.6 0.7
N26 A:WWO302 2.7 20.0 0.7
O9 A:WWO302 2.8 8.7 0.3
O9 A:WWO302 2.8 9.3 0.7
S7 A:WWO302 2.9 7.9 0.3
S7 A:WWO302 2.9 8.3 0.7
N26 A:WWO302 2.9 16.3 0.3
C3 A:WWO302 2.9 11.1 0.3
C1 A:WWO302 3.1 11.3 0.3
O8 A:WWO302 3.2 10.0 0.7
C2 A:WWO302 3.4 12.5 0.3
CD2 A:LEU197 3.4 11.0 1.0
O8 A:WWO302 3.4 9.4 0.3
C14 A:WWO302 3.4 41.3 0.7
C14 A:WWO302 3.5 30.2 0.3
C3 A:WWO302 3.7 11.8 0.7
C1 A:WWO302 3.8 20.2 0.7
CG2 A:VAL121 3.9 9.8 1.0
F12 A:WWO302 4.0 11.0 0.3
CG1 A:VAL121 4.1 10.8 1.0
C2 A:WWO302 4.2 16.4 0.7
N10 A:WWO302 4.3 10.8 0.3
N10 A:WWO302 4.3 10.5 0.7
CE1 A:HIS94 4.4 6.8 1.0
CD1 A:LEU140 4.4 10.2 1.0
CB A:VAL121 4.7 8.5 1.0
F13 A:WWO302 4.7 12.7 0.3
CG A:LEU197 4.7 9.0 1.0
C15 A:WWO302 4.7 40.7 0.7
CG2 A:VAL142 4.7 8.6 1.0
S11 A:WWO302 4.8 15.4 0.3
F12 A:WWO302 4.8 16.1 0.7
O A:HOH520 4.9 51.9 1.0

Fluorine binding site 3 out of 6 in 7nzu

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Fluorine binding site 3 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.0
occ:0.30
 F12 A:WWO302 0.0 11.0 0.3
C3 A:WWO302 1.4 11.1 0.3
C2 A:WWO302 2.3 12.5 0.3
C4 A:WWO302 2.4 12.0 0.3
O8 A:WWO302 2.6 10.0 0.7
F13 A:WWO302 2.6 12.7 0.3
C4 A:WWO302 2.7 13.4 0.7
N A:THR198 2.7 7.1 1.0
N A:THR199 2.7 8.1 1.0
O8 A:WWO302 2.8 9.4 0.3
OG1 A:THR199 2.8 20.0 1.0
C3 A:WWO302 2.9 11.8 0.7
S7 A:WWO302 3.0 7.9 0.3
S7 A:WWO302 3.0 8.3 0.7
F12 A:WWO302 3.1 16.1 0.7
CB A:LEU197 3.2 8.3 1.0
N10 A:WWO302 3.3 10.8 0.3
C5 A:WWO302 3.3 17.2 0.7
N10 A:WWO302 3.3 10.5 0.7
C A:LEU197 3.4 7.2 1.0
CA A:LEU197 3.4 7.2 1.0
C A:THR198 3.5 7.1 1.0
C2 A:WWO302 3.5 16.4 0.7
CA A:THR198 3.6 7.4 1.0
CB A:THR199 3.6 11.7 1.0
C1 A:WWO302 3.6 11.3 0.3
C5 A:WWO302 3.6 16.3 0.3
CA A:THR199 3.6 9.2 1.0
OG1 A:THR198 3.7 6.7 1.0
CG2 A:THR199 3.7 10.7 1.0
O A:THR199 3.8 9.1 1.0
O25 A:WWO302 4.0 20.5 0.7
C6 A:WWO302 4.0 19.6 0.7
F27 A:WWO302 4.0 17.6 0.7
CD2 A:LEU197 4.1 11.0 1.0
C A:THR199 4.1 10.0 1.0
C6 A:WWO302 4.1 16.0 0.3
C1 A:WWO302 4.1 20.2 0.7
CG A:LEU197 4.2 9.0 1.0
CB A:THR198 4.3 6.8 1.0
F13 A:WWO302 4.4 15.4 0.7
O9 A:WWO302 4.4 8.7 0.3
O9 A:WWO302 4.4 9.3 0.7
O A:LEU197 4.4 7.5 1.0
O A:THR198 4.6 8.4 1.0
CD1 A:LEU197 4.7 11.0 1.0
F27 A:WWO302 4.7 17.4 0.3
N A:LEU197 4.9 7.2 1.0
O23 A:WWO302 5.0 28.3 0.3
S11 A:WWO302 5.0 15.4 0.3

Fluorine binding site 4 out of 6 in 7nzu

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Fluorine binding site 4 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:16.1
occ:0.70
 F12 A:WWO302 0.0 16.1 0.7
C3 A:WWO302 1.4 11.8 0.7
N10 A:WWO302 2.1 10.8 0.3
C2 A:WWO302 2.3 16.4 0.7
N10 A:WWO302 2.4 10.5 0.7
C4 A:WWO302 2.5 13.4 0.7
F13 A:WWO302 2.7 15.4 0.7
ZN A:ZN301 3.0 7.0 1.0
F12 A:WWO302 3.1 11.0 0.3
S7 A:WWO302 3.1 7.9 0.3
S7 A:WWO302 3.1 8.3 0.7
C4 A:WWO302 3.1 12.0 0.3
C3 A:WWO302 3.2 11.1 0.3
CG2 A:THR199 3.2 10.7 1.0
CE1 A:HIS96 3.2 7.1 1.0
NE2 A:HIS96 3.4 6.8 1.0
NE2 A:HIS94 3.5 6.5 1.0
OG1 A:THR198 3.5 6.7 1.0
C1 A:WWO302 3.6 20.2 0.7
C5 A:WWO302 3.7 17.2 0.7
OG1 A:THR199 3.8 20.0 1.0
O8 A:WWO302 4.0 10.0 0.7
C5 A:WWO302 4.0 16.3 0.3
O8 A:WWO302 4.0 9.4 0.3
C2 A:WWO302 4.0 12.5 0.3
CD2 A:LEU65 4.1 17.3 1.0
O9 A:WWO302 4.1 8.7 0.3
CE1 A:HIS94 4.1 6.8 1.0
O9 A:WWO302 4.1 9.3 0.7
CB A:THR199 4.1 11.7 1.0
C6 A:WWO302 4.2 19.6 0.7
CD2 A:HIS94 4.2 7.0 1.0
O A:HOH637 4.2 28.0 1.0
O A:HOH520 4.3 51.9 1.0
N A:THR199 4.4 8.1 1.0
ND1 A:HIS96 4.5 7.7 1.0
F27 A:WWO302 4.7 17.4 0.3
F13 A:WWO302 4.7 12.7 0.3
O A:HOH443 4.8 33.3 1.0
CD2 A:HIS96 4.8 6.4 1.0
C A:THR198 4.8 7.1 1.0
C1 A:WWO302 4.8 11.3 0.3
O A:HOH434 4.8 10.1 1.0
C6 A:WWO302 4.8 16.0 0.3
F27 A:WWO302 4.8 17.6 0.7
N A:THR198 4.8 7.1 1.0
CB A:THR198 4.9 6.8 1.0
CA A:THR199 4.9 9.2 1.0
ND1 A:HIS119 4.9 6.8 1.0
OE1 A:GLU106 5.0 7.2 1.0
S11 A:WWO302 5.0 18.2 0.7

Fluorine binding site 5 out of 6 in 7nzu

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Fluorine binding site 5 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:12.7
occ:0.30
 F13 A:WWO302 0.0 12.7 0.3
C2 A:WWO302 1.4 12.5 0.3
O25 A:WWO302 1.6 20.5 0.7
OG1 A:THR199 2.2 20.0 1.0
C3 A:WWO302 2.3 11.1 0.3
C1 A:WWO302 2.4 11.3 0.3
F12 A:WWO302 2.6 11.0 0.3
O23 A:WWO302 2.7 28.3 0.3
S11 A:WWO302 2.8 15.4 0.3
C24 A:WWO302 2.9 20.3 0.7
O A:THR199 3.1 9.1 1.0
C21 A:WWO302 3.3 14.6 0.3
O A:PRO200 3.3 12.1 1.0
CD1 A:LEU197 3.5 11.0 1.0
CB A:THR199 3.5 11.7 1.0
CB A:LEU197 3.6 8.3 1.0
C A:THR199 3.6 10.0 1.0
C4 A:WWO302 3.6 12.0 0.3
C21 A:WWO302 3.7 16.7 0.7
C6 A:WWO302 3.7 16.0 0.3
C1 A:WWO302 3.7 20.2 0.7
C6 A:WWO302 3.7 19.6 0.7
C2 A:WWO302 3.8 16.4 0.7
C5 A:WWO302 3.9 17.2 0.7
N A:THR199 3.9 8.1 1.0
C A:PRO200 3.9 10.8 1.0
CG A:LEU197 3.9 9.0 1.0
CA A:THR199 4.0 9.2 1.0
C3 A:WWO302 4.0 11.8 0.7
C4 A:WWO302 4.1 13.4 0.7
CD A:PRO201 4.1 12.5 1.0
C5 A:WWO302 4.1 16.3 0.3
CD2 A:LEU197 4.2 11.0 1.0
O22 A:WWO302 4.2 18.9 0.3
N A:PRO201 4.3 10.8 1.0
S11 A:WWO302 4.3 18.2 0.7
N26 A:WWO302 4.4 20.0 0.7
F13 A:WWO302 4.4 15.4 0.7
CG2 A:THR199 4.4 10.7 1.0
N A:PRO200 4.6 10.2 1.0
F27 A:WWO302 4.7 17.6 0.7
CA A:LEU197 4.7 7.2 1.0
F12 A:WWO302 4.7 16.1 0.7
C24 A:WWO302 4.8 21.1 0.3
O8 A:WWO302 4.8 10.0 0.7
O22 A:WWO302 4.8 25.5 0.7
N26 A:WWO302 4.8 16.3 0.3
N A:THR198 4.9 7.1 1.0
CA A:PRO200 4.9 10.9 1.0
N A:LEU202 5.0 8.8 1.0
C A:LEU197 5.0 7.2 1.0

Fluorine binding site 6 out of 6 in 7nzu

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Fluorine binding site 6 out of 6 in the Crystal Structure of Chimeric Carbonic Anhydrase Va 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 Va with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:15.4
occ:0.70
 F13 A:WWO302 0.0 15.4 0.7
C2 A:WWO302 1.4 16.4 0.7
O A:HOH637 2.3 28.0 1.0
C3 A:WWO302 2.3 11.8 0.7
C1 A:WWO302 2.4 20.2 0.7
F12 A:WWO302 2.7 16.1 0.7
O23 A:WWO302 2.7 38.7 0.7
S11 A:WWO302 2.8 18.2 0.7
C21 A:WWO302 3.1 16.7 0.7
O A:HOH520 3.3 51.9 1.0
OG1 A:THR199 3.4 20.0 1.0
CG2 A:THR199 3.4 10.7 1.0
CD2 A:LEU65 3.5 17.3 1.0
O A:HOH459 3.5 19.9 1.0
C6 A:WWO302 3.7 19.6 0.7
C4 A:WWO302 3.7 13.4 0.7
C2 A:WWO302 3.9 12.5 0.3
C3 A:WWO302 4.0 11.1 0.3
CB A:THR199 4.0 11.7 1.0
O A:HOH443 4.1 33.3 1.0
C5 A:WWO302 4.2 17.2 0.7
C1 A:WWO302 4.2 11.3 0.3
O25 A:WWO302 4.2 20.5 0.7
CG A:LEU65 4.2 12.4 1.0
O22 A:WWO302 4.2 25.5 0.7
C4 A:WWO302 4.2 12.0 0.3
C24 A:WWO302 4.2 20.3 0.7
O23 A:WWO302 4.3 28.3 0.3
F12 A:WWO302 4.4 11.0 0.3
F13 A:WWO302 4.4 12.7 0.3
C6 A:WWO302 4.5 16.0 0.3
C5 A:WWO302 4.5 16.3 0.3
N10 A:WWO302 4.6 10.8 0.3
CD1 A:LEU65 4.6 14.2 1.0
NE2 A:HIS94 4.8 6.5 1.0
N26 A:WWO302 4.9 20.0 0.7
S11 A:WWO302 4.9 15.4 0.3
N10 A:WWO302 4.9 10.5 0.7
CE1 A:HIS96 5.0 7.1 1.0

Reference:

A.Smirnov, A.Smirnov, E.Manakova, S.Grazulis. N/A N/A.
Page generated: Fri Aug 2 10:28:06 2024

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