Fluorine in PDB 8cc4: Lasb Bound to Phosphonic Acid Based Inhibitor

Enzymatic activity of Lasb Bound to Phosphonic Acid Based Inhibitor

All present enzymatic activity of Lasb Bound to Phosphonic Acid Based Inhibitor:
3.4.24.26;

Protein crystallography data

The structure of Lasb Bound to Phosphonic Acid Based Inhibitor, PDB code: 8cc4 was solved by R.Mueller, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.40 / 2.70
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.404, 77.114, 152.205, 90, 90, 90
R / Rfree (%) 20.3 / 26.1

Other elements in 8cc4:

The structure of Lasb Bound to Phosphonic Acid Based Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Calcium (Ca) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Lasb Bound to Phosphonic Acid Based Inhibitor (pdb code 8cc4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Lasb Bound to Phosphonic Acid Based Inhibitor, PDB code: 8cc4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 1 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:34.2
occ:1.00
 F14 A:U7F402 0.0 34.2 1.0
C13 A:U7F402 1.4 29.3 1.0
F15 A:U7F402 2.2 33.7 1.0
F16 A:U7F402 2.2 27.4 1.0
C12 A:U7F402 2.4 31.9 1.0
C17 A:U7F402 3.1 28.1 1.0
C11 A:U7F402 3.3 29.1 1.0
CD1 A:LEU197 3.3 25.1 1.0
CE A:MET128 3.4 32.9 1.0
C18 A:U7F402 4.4 25.5 1.0
SD A:MET128 4.5 41.6 1.0
C10 A:U7F402 4.5 28.9 1.0
CG A:LEU197 4.6 26.8 1.0
C09 A:U7F402 4.9 25.6 1.0

Fluorine binding site 2 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 2 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:33.7
occ:1.00
 F15 A:U7F402 0.0 33.7 1.0
C13 A:U7F402 1.4 29.3 1.0
F16 A:U7F402 2.2 27.4 1.0
F14 A:U7F402 2.2 34.2 1.0
C12 A:U7F402 2.4 31.9 1.0
C17 A:U7F402 2.8 28.1 1.0
C11 A:U7F402 3.5 29.1 1.0
C18 A:U7F402 4.2 25.5 1.0
C10 A:U7F402 4.7 28.9 1.0
C09 A:U7F402 4.9 25.6 1.0

Fluorine binding site 3 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 3 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:27.4
occ:1.00
 F16 A:U7F402 0.0 27.4 1.0
C13 A:U7F402 1.4 29.3 1.0
F15 A:U7F402 2.2 33.7 1.0
F14 A:U7F402 2.2 34.2 1.0
C12 A:U7F402 2.4 31.9 1.0
C11 A:U7F402 2.7 29.1 1.0
CE A:MET128 3.5 32.9 1.0
SD A:MET128 3.6 41.6 1.0
C17 A:U7F402 3.6 28.1 1.0
C10 A:U7F402 4.0 28.9 1.0
C18 A:U7F402 4.7 25.5 1.0
CD1 A:LEU197 4.9 25.1 1.0
C09 A:U7F402 4.9 25.6 1.0
CE2 A:PHE129 5.0 34.0 1.0

Fluorine binding site 4 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 4 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:42.7
occ:1.00
 F14 B:U7F402 0.0 42.7 1.0
C13 B:U7F402 1.4 44.9 1.0
F16 B:U7F402 2.2 47.3 1.0
F15 B:U7F402 2.2 49.1 1.0
C12 B:U7F402 2.4 41.4 1.0
C11 B:U7F402 2.8 37.3 1.0
CE B:MET128 2.9 46.0 1.0
SD B:MET128 3.4 56.1 1.0
C17 B:U7F402 3.6 37.8 1.0
C10 B:U7F402 4.1 38.3 1.0
CD1 B:LEU197 4.1 35.1 1.0
C18 B:U7F402 4.7 36.1 1.0
CZ B:PHE129 4.8 43.9 1.0
CG B:MET128 4.9 49.5 1.0
C09 B:U7F402 4.9 40.6 1.0

Fluorine binding site 5 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 5 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:49.1
occ:1.00
 F15 B:U7F402 0.0 49.1 1.0
C13 B:U7F402 1.4 44.9 1.0
F14 B:U7F402 2.2 42.7 1.0
F16 B:U7F402 2.2 47.3 1.0
C12 B:U7F402 2.4 41.4 1.0
C17 B:U7F402 2.7 37.8 1.0
C11 B:U7F402 3.6 37.3 1.0
C18 B:U7F402 4.1 36.1 1.0
CD1 B:LEU197 4.2 35.1 1.0
O B:HOH519 4.2 32.0 1.0
CE B:MET128 4.5 46.0 1.0
C10 B:U7F402 4.7 38.3 1.0
C09 B:U7F402 4.9 40.6 1.0

Fluorine binding site 6 out of 6 in 8cc4

Go back to Fluorine Binding Sites List in 8cc4
Fluorine binding site 6 out of 6 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:47.3
occ:1.00
 F16 B:U7F402 0.0 47.3 1.0
C13 B:U7F402 1.4 44.9 1.0
F14 B:U7F402 2.2 42.7 1.0
F15 B:U7F402 2.2 49.1 1.0
C12 B:U7F402 2.4 41.4 1.0
C11 B:U7F402 3.1 37.3 1.0
C17 B:U7F402 3.3 37.8 1.0
O B:HOH519 4.2 32.0 1.0
C10 B:U7F402 4.4 38.3 1.0
C18 B:U7F402 4.5 36.1 1.0
C09 B:U7F402 4.9 40.6 1.0

Reference:

J.Konstantinovic, A.M.Kany, A.Alhayek, A.S.Abdelsamie, A.Sikandar, K.Voos, Y.Yao, A.Andreas, R.Shafiei, B.Loretz, E.Schonauer, R.Bals, H.Brandstetter, R.W.Hartmann, C.Ducho, C.M.Lehr, C.Beisswenger, R.Muller, K.Rox, J.Haupenthal, A.K.Hirsch. Inhibitors of the Elastase Lasb For the Treatment of Pseudomonas Aeruginosa Lung Infections Acs Cent.Sci. 2023.
ISSN: ESSN 2374-7951
DOI: 10.1021/ACSCENTSCI.3C01102
Page generated: Fri Aug 2 17:07:51 2024

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