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

Go back to Fluorine Binding Sites List in 7nzu
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

Go back to Fluorine Binding Sites List in 7nzu
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

Go back to Fluorine Binding Sites List in 7nzu
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

Go back to Fluorine Binding Sites List in 7nzu
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

Go back to Fluorine Binding Sites List in 7nzu
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

Go back to Fluorine Binding Sites List in 7nzu
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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy