Atomistry » Fluorine » PDB 6qhw-6qy7 » 6ql3
Atomistry »
  Fluorine »
    PDB 6qhw-6qy7 »
      6ql3 »

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

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