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Fluorine in PDB 4wf6: Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31

Enzymatic activity of Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31

All present enzymatic activity of Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31:
3.4.24.83;

Protein crystallography data

The structure of Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31, PDB code: 4wf6 was solved by K.M.Maize, T.De La Mora-Rey, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.49 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.400, 75.200, 138.800, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 24

Other elements in 4wf6:

The structure of Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31 (pdb code 4wf6). 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 Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31, PDB code: 4wf6:

Fluorine binding site 1 out of 1 in 4wf6

Go back to Fluorine Binding Sites List in 4wf6
Fluorine binding site 1 out of 1 in the Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Anthrax Toxin Lethal Factor with Bound Small Molecule Inhibitor Mk-31 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:40.8
occ:1.00
 F24 A:407802 0.0 40.8 1.0
C21 A:407802 1.3 41.2 1.0
C20 A:407802 2.4 42.0 1.0
C22 A:407802 2.4 37.3 1.0
C25 A:407802 2.8 33.5 1.0
CB A:HIS686 3.1 30.4 1.0
ND1 A:HIS686 3.1 31.3 1.0
CG A:HIS686 3.1 31.7 1.0
OE2 A:GLU739 3.5 34.4 1.0
CD2 A:LEU677 3.6 35.4 1.0
CD1 A:LEU677 3.6 38.2 1.0
C23 A:407802 3.6 37.2 1.0
C19 A:407802 3.6 44.4 1.0
CD A:ARG742 3.7 32.2 1.0
NE A:ARG742 3.8 33.5 1.0
CE1 A:HIS686 4.0 27.7 1.0
CD2 A:HIS686 4.0 27.6 1.0
CG A:LEU677 4.1 40.4 1.0
CA A:GLY683 4.1 32.1 1.0
C18 A:407802 4.1 44.6 1.0
O A:GLU682 4.1 36.2 1.0
NE2 A:HIS686 4.4 32.7 1.0
O A:GLY683 4.5 29.0 1.0
CD A:GLU739 4.6 33.3 1.0
CA A:HIS686 4.6 26.7 1.0
C A:GLU682 4.7 33.5 1.0
CZ A:ARG742 4.7 36.5 1.0
N A:GLY683 4.8 32.4 1.0
C A:GLY683 4.8 29.9 1.0

Reference:

E.K.Kurbanov, T.L.Chiu, J.Solberg, S.Francis, K.M.Maize, J.Fernandez, R.L.Johnson, J.E.Hawkinson, M.A.Walters, B.C.Finzel, E.A.Amin. Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates. J.Med.Chem. V. 58 8723 2015.
ISSN: ISSN 0022-2623
PubMed: 26492514
DOI: 10.1021/ACS.JMEDCHEM.5B01446
Page generated: Thu Aug 1 06:22:35 2024

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