Fluorine in PDB 8eni: Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor

Enzymatic activity of Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor:
6.3.4.15;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor, PDB code: 8eni was solved by M.C.J.Wilce, D.A.Cini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.67 / 2.40
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.24, 94.24, 131.19, 90, 90, 90
R / Rfree (%) 20.4 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor (pdb code 8eni). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor, PDB code: 8eni:

Fluorine binding site 1 out of 1 in 8eni

Go back to Fluorine Binding Sites List in 8eni
Fluorine binding site 1 out of 1 in the Crystal Structure of Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor


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 Staphylococcus Aureus Biotin Protein Ligase in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:84.5
occ:1.00
 F A:WNE401 0.0 84.5 1.0
C11 A:WNE401 1.4 78.6 1.0
N1 A:WNE401 2.4 76.7 1.0
C10 A:WNE401 2.4 66.8 1.0
H10 A:WNE401 2.7 94.8 1.0
H14 A:WNE401 2.8 74.5 1.0
C9 A:WNE401 3.0 77.7 1.0
H12 A:WNE401 3.1 93.3 1.0
C12 A:WNE401 3.2 62.1 1.0
CZ3 A:TRP127 3.2 88.4 1.0
C8 A:WNE401 3.2 79.0 1.0
N3 A:WNE401 3.5 71.7 1.0
N2 A:WNE401 3.5 70.3 1.0
OD2 A:ASP180 3.5 73.5 1.0
H9 A:WNE401 3.5 94.8 1.0
H17 A:WNE401 3.6 73.9 1.0
CA A:GLY190 3.7 54.2 1.0
H18 A:WNE401 3.7 73.9 1.0
NZ A:LYS187 3.8 80.3 1.0
CE3 A:TRP127 3.9 93.2 1.0
H13 A:WNE401 3.9 74.5 1.0
C14 A:WNE401 4.0 61.6 1.0
H11 A:WNE401 4.1 93.3 1.0
CD A:LYS187 4.1 66.1 1.0
CG A:ASP180 4.1 63.6 1.0
C13 A:WNE401 4.2 60.8 1.0
CH2 A:TRP127 4.2 87.0 1.0
OD1 A:ASP180 4.4 61.2 1.0
N A:GLY190 4.5 55.3 1.0
CE A:LYS187 4.5 73.0 1.0
H30 A:WNE401 4.7 94.7 1.0
C7 A:WNE401 4.7 83.2 1.0
O A:ASN179 4.7 54.6 1.0
H2 A:WNE401 4.7 86.5 1.0
C A:GLY190 4.7 56.2 1.0
H7 A:WNE401 4.8 99.8 1.0
H16 A:WNE401 4.9 73.0 1.0
H15 A:WNE401 4.9 73.0 1.0
O A:CYS189 5.0 56.3 1.0

Reference:

A.S.Paparella, K.J.Lee, A.J.Hayes, J.Feng, Z.Feng, D.Cini, S.Deshmukh, G.W.Booker, M.C.J.Wilce, S.W.Polyak, A.D.Abell. Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity Against Staphylococcus Aureus. Acs Infect Dis V. 4 175 2018.
ISSN: ESSN 2373-8227
PubMed: 29131575
DOI: 10.1021/ACSINFECDIS.7B00134
Page generated: Fri Aug 2 18:14:52 2024

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