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Fluorine in PDB 4a6l: Beta-Tryptase Inhibitor

Enzymatic activity of Beta-Tryptase Inhibitor

All present enzymatic activity of Beta-Tryptase Inhibitor:
3.4.21.59;

Protein crystallography data

The structure of Beta-Tryptase Inhibitor, PDB code: 4a6l was solved by M.Mathieu, S.Maignan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.01 / 2.05
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 82.234, 82.234, 170.654, 90.00, 90.00, 90.00
R / Rfree (%) 18.84 / 21.13

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Beta-Tryptase Inhibitor (pdb code 4a6l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Beta-Tryptase Inhibitor, PDB code: 4a6l:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4a6l

Go back to Fluorine Binding Sites List in 4a6l
Fluorine binding site 1 out of 4 in the Beta-Tryptase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Beta-Tryptase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1263

b:39.1
occ:1.00
F30 A:P431263 0.0 39.1 1.0
C29 A:P431263 1.4 37.7 1.0
C28 A:P431263 2.5 36.3 1.0
C24 A:P431263 2.5 38.5 1.0
C23 A:P431263 2.8 41.1 1.0
CD2 C:TYR102 3.4 34.7 1.0
C1 A:P431263 3.5 42.9 1.0
CH2 A:TRP233 3.7 25.9 1.0
CZ3 A:TRP233 3.7 25.5 1.0
C27 A:P431263 3.8 37.3 1.0
CB C:TYR102 3.8 26.9 1.0
C25 A:P431263 3.9 37.3 1.0
CG2 A:ILE193 4.0 29.9 1.0
CG C:TYR102 4.1 31.5 1.0
O C:TYR102 4.2 20.4 1.0
CE2 C:TYR102 4.4 37.6 1.0
CG2 C:THR103 4.4 26.9 1.0
C26 A:P431263 4.4 35.8 1.0
CG A:GLN105 4.6 22.6 1.0
C C:TYR102 4.6 23.9 1.0
C20 A:P431263 4.6 45.2 1.0
CG C:PRO63 4.7 23.7 1.0
CA C:TYR102 4.7 22.8 1.0
CZ2 A:TRP233 4.9 24.7 1.0
CE3 A:TRP233 5.0 23.8 1.0

Fluorine binding site 2 out of 4 in 4a6l

Go back to Fluorine Binding Sites List in 4a6l
Fluorine binding site 2 out of 4 in the Beta-Tryptase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Beta-Tryptase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1263

b:40.8
occ:1.00
F30 B:P431263 0.0 40.8 1.0
C29 B:P431263 1.4 40.8 1.0
C28 B:P431263 2.5 37.7 1.0
C24 B:P431263 2.5 43.0 1.0
C23 B:P431263 2.9 43.3 1.0
CD2 D:TYR102 3.3 31.1 1.0
C1 B:P431263 3.6 42.1 1.0
CH2 B:TRP233 3.7 20.2 1.0
CZ3 B:TRP233 3.7 19.9 1.0
C27 B:P431263 3.8 38.9 1.0
CB D:TYR102 3.9 23.9 1.0
C25 B:P431263 3.9 41.9 1.0
CG2 D:THR103 3.9 27.7 1.0
CG2 B:ILE193 4.0 26.2 1.0
CG D:TYR102 4.0 29.3 1.0
O D:TYR102 4.1 21.7 1.0
CE2 D:TYR102 4.2 32.5 1.0
CG B:GLN105 4.3 24.4 1.0
O D:HOH2045 4.4 40.4 1.0
C26 B:P431263 4.4 40.4 1.0
C D:TYR102 4.5 22.6 1.0
C20 B:P431263 4.7 41.3 1.0
CA D:TYR102 4.7 21.3 1.0
CG D:PRO63 4.8 27.1 1.0
CZ2 B:TRP233 4.9 19.7 1.0
CB B:GLN105 5.0 24.1 1.0
CE3 B:TRP233 5.0 18.5 1.0

Fluorine binding site 3 out of 4 in 4a6l

Go back to Fluorine Binding Sites List in 4a6l
Fluorine binding site 3 out of 4 in the Beta-Tryptase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Beta-Tryptase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1263

b:32.4
occ:1.00
F30 C:P431263 0.0 32.4 1.0
C29 C:P431263 1.4 36.3 1.0
C28 C:P431263 2.5 38.2 1.0
C24 C:P431263 2.5 39.9 1.0
C23 C:P431263 2.9 45.3 1.0
CD2 A:TYR102 3.3 31.4 1.0
C1 C:P431263 3.6 44.0 1.0
CH2 C:TRP233 3.6 22.6 1.0
CZ3 C:TRP233 3.7 22.3 1.0
CB A:TYR102 3.8 25.9 1.0
C25 C:P431263 3.8 38.4 1.0
C27 C:P431263 3.8 38.0 1.0
CG A:TYR102 4.0 29.0 1.0
CG2 C:ILE193 4.0 28.8 1.0
O A:TYR102 4.1 25.8 1.0
CE2 A:TYR102 4.3 31.8 1.0
CG2 A:THR103 4.3 22.3 1.0
C26 C:P431263 4.4 38.9 1.0
C A:TYR102 4.5 25.0 1.0
CG C:GLN105 4.5 23.7 1.0
CA A:TYR102 4.7 23.1 1.0
CG A:PRO63 4.7 28.8 1.0
C20 C:P431263 4.7 43.1 1.0
CZ2 C:TRP233 4.9 21.5 1.0
CE3 C:TRP233 5.0 20.4 1.0

Fluorine binding site 4 out of 4 in 4a6l

Go back to Fluorine Binding Sites List in 4a6l
Fluorine binding site 4 out of 4 in the Beta-Tryptase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Beta-Tryptase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1263

b:42.9
occ:1.00
F30 D:P431263 0.0 42.9 1.0
C29 D:P431263 1.4 41.1 1.0
C28 D:P431263 2.4 38.9 1.0
C24 D:P431263 2.5 41.6 1.0
C23 D:P431263 2.9 41.6 1.0
CD2 B:TYR102 3.2 29.9 1.0
C1 D:P431263 3.7 41.9 1.0
CH2 D:TRP233 3.7 22.6 1.0
C27 D:P431263 3.8 40.7 1.0
CB B:TYR102 3.8 24.8 1.0
CZ3 D:TRP233 3.8 21.8 1.0
C25 D:P431263 3.9 38.1 1.0
CG B:TYR102 4.0 27.6 1.0
CG2 B:THR103 4.0 28.4 1.0
CG2 D:ILE193 4.1 25.0 1.0
O B:TYR102 4.1 21.6 1.0
CE2 B:TYR102 4.2 32.0 1.0
C26 D:P431263 4.4 40.2 1.0
CG D:GLN105 4.4 34.7 1.0
C B:TYR102 4.4 22.6 1.0
CA B:TYR102 4.7 21.1 1.0
C20 D:P431263 4.8 45.0 1.0
CG B:PRO63 4.8 30.8 1.0
CZ2 D:TRP233 4.9 22.0 1.0

Reference:

G.Liang, S.Aldous, G.Merriman, J.Levell, J.Pribish, J.Cairns, X.Chen, S.Maignan, M.Mathieu, J.Tsay, K.Sides, S.Rebello, B.Whitely, I.Morize, H.W.Pauls. Structure-Based Library Design and the Discovery of A Potent and Selective Mast Cell Beta-Tryptase Inhibitor As An Oral Therapeutic Agent. Bioorg.Med.Chem.Lett. V. 22 1049 2012.
ISSN: ISSN 0960-894X
PubMed: 22192588
DOI: 10.1016/J.BMCL.2011.11.119
Page generated: Wed Jul 31 23:55:51 2024

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