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Fluorine in PDB 6ql3: Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-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 VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6ql3 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) 39.83 / 1.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.209, 41.373, 71.846, 90.00, 104.17, 90.00
R / Rfree (%) 11.6 / 15.6

Other elements in 6ql3:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-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 VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 6ql3). 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 VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 6ql3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6ql3

Go back to Fluorine Binding Sites List in 6ql3
Fluorine binding site 1 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-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 VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.7
occ:1.00
 F20 A:V14302 0.0 11.7 1.0
C5 A:V14302 1.4 11.2 1.0
C6 A:V14302 2.4 11.5 1.0
C4 A:V14302 2.4 8.2 1.0
N19 A:V14302 2.7 13.9 1.0
O9 A:V14302 2.7 6.6 1.0
C14 A:V14302 2.7 16.2 1.0
S7 A:V14302 2.9 6.9 1.0
C28 A:V14302 3.2 20.8 1.0
O8 A:V14302 3.3 7.0 1.0
CD2 A:LEU198 3.4 8.0 1.0
CG2 A:VAL121 3.6 5.9 1.0
C3 A:V14302 3.6 9.2 1.0
C1 A:V14302 3.6 10.8 1.0
CG1 A:VAL121 4.0 6.7 1.0
C2 A:V14302 4.1 11.1 1.0
C22 A:V14302 4.1 20.4 1.0
CE1 A:HIS94 4.1 4.5 1.0
CB A:VAL121 4.4 4.9 1.0
N10 A:V14302 4.5 7.6 1.0
C27 A:V14302 4.6 30.9 1.0
CG A:LEU198 4.8 6.6 1.0
F12 A:V14302 4.8 11.8 1.0
CG2 A:VAL143 4.8 6.1 1.0
C23 A:V14302 4.9 21.8 1.0
ND1 A:HIS94 4.9 4.3 1.0
NE2 A:HIS94 4.9 4.5 1.0

Fluorine binding site 2 out of 3 in 6ql3

Go back to Fluorine Binding Sites List in 6ql3
Fluorine binding site 2 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-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 VI with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.8
occ:1.00
 F12 A:V14302 0.0 11.8 1.0
C3 A:V14302 1.3 9.2 1.0
C2 A:V14302 2.3 11.1 1.0
C4 A:V14302 2.4 8.2 1.0
F13 A:V14302 2.5 15.4 1.0
N10 A:V14302 2.7 7.6 1.0
ZN A:ZN301 3.0 4.7 1.0
CE1 A:HIS96 3.1 5.2 1.0
CG2 A:THR200 3.1 8.0 1.0
S7 A:V14302 3.2 6.9 1.0
NE2 A:HIS94 3.3 4.5 1.0
NE2 A:HIS96 3.3 3.8 1.0
C1 A:V14302 3.6 10.8 1.0
OG1 A:THR199 3.6 4.9 1.0
OG1 A:THR200 3.6 12.7 1.0
C5 A:V14302 3.6 11.2 1.0
CD2 A:HIS94 3.9 4.9 1.0
CE1 A:HIS94 3.9 4.5 1.0
O8 A:V14302 4.0 7.0 1.0
CB A:THR200 4.0 7.5 1.0
C6 A:V14302 4.1 11.5 1.0
O9 A:V14302 4.2 6.6 1.0
O A:HOH446 4.3 36.5 1.0
N A:THR200 4.4 6.2 1.0
ND1 A:HIS96 4.4 5.0 1.0
O A:HOH439 4.6 8.8 1.0
CD2 A:HIS96 4.7 4.1 1.0
C A:THR199 4.7 4.9 1.0
ND1 A:HIS94 4.8 4.3 1.0
F20 A:V14302 4.8 11.7 1.0
CG A:HIS94 4.8 4.3 1.0
CA A:THR200 4.8 6.1 1.0
S11 A:V14302 4.9 16.1 1.0
ND1 A:HIS119 4.9 5.2 1.0
CB A:THR199 5.0 4.6 1.0
OE1 A:GLU106 5.0 6.6 1.0
OH A:TYR7 5.0 10.2 1.0
N A:THR199 5.0 5.4 1.0

Fluorine binding site 3 out of 3 in 6ql3

Go back to Fluorine Binding Sites List in 6ql3
Fluorine binding site 3 out of 3 in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 3- (Cyclooctylamino)-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 VI with 3- (Cyclooctylamino)-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:1.00
 F13 A:V14302 0.0 15.4 1.0
C2 A:V14302 1.4 11.1 1.0
C3 A:V14302 2.3 9.2 1.0
C1 A:V14302 2.4 10.8 1.0
F12 A:V14302 2.5 11.8 1.0
C15 A:V14302 2.8 18.2 1.0
S11 A:V14302 2.8 16.1 1.0
O17 A:V14302 3.0 19.9 1.0
C18 A:V14302 3.4 26.0 1.0
C4 A:V14302 3.6 8.2 1.0
CG2 A:THR200 3.6 8.0 1.0
C6 A:V14302 3.6 11.5 1.0
O A:HOH446 3.7 36.5 1.0
CG2 A:THR65 3.7 7.5 1.0
OG1 A:THR200 3.9 12.7 1.0
C5 A:V14302 4.1 11.2 1.0
CD2 A:HIS94 4.1 4.9 1.0
NE2 A:HIS94 4.1 4.5 1.0
O21 A:V14302 4.2 35.8 1.0
O16 A:V14302 4.3 18.9 1.0
CB A:THR200 4.3 7.5 1.0
CE1 A:HIS94 4.4 4.5 1.0
CG A:HIS94 4.4 4.3 1.0
ND1 A:HIS94 4.6 4.3 1.0
CE1 A:HIS96 4.6 5.2 1.0
CB A:THR65 4.9 6.3 1.0
ZN A:ZN301 4.9 4.7 1.0
N19 A:V14302 4.9 13.9 1.0
ND2 A:ASN62 4.9 11.6 1.0
NE2 A:HIS96 5.0 3.8 1.0

Reference:

J.Kazokaite, V.Kairys, J.Smirnoviene, A.Smirnov, E.Manakova, M.Tolvanen, S.Parkkila, D.Matulis. Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors. Sci Rep V. 9 12710 2019.
ISSN: ESSN 2045-2322
PubMed: 31481705
DOI: 10.1038/S41598-019-49094-0
Page generated: Fri Aug 2 00:56:18 2024

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