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Fluorine in PDB 4cyo: Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).

Enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).:
2.3.1.97;

Protein crystallography data

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21)., PDB code: 4cyo was solved by J.A.Hutton, V.Goncalves, J.A.Brannigan, D.Paape, T.Waugh, S.M.Roberts, A.S.Bell, A.J.Wilkinson, D.F.Smith, R.J.Leatherbarrow, E.W.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.06 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.555, 92.729, 53.643, 90.00, 113.86, 90.00
R / Rfree (%) 17.82 / 21.575

Other elements in 4cyo:

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21). also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21). (pdb code 4cyo). 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 Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21)., PDB code: 4cyo:

Fluorine binding site 1 out of 1 in 4cyo

Go back to Fluorine Binding Sites List in 4cyo
Fluorine binding site 1 out of 1 in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:21.3
occ:1.00
 F A:UEK1000 0.0 21.3 1.0
C18 A:UEK1000 1.4 15.6 1.0
C17 A:UEK1000 2.3 15.2 1.0
C19 A:UEK1000 2.3 17.3 1.0
O A:PHE88 3.3 13.0 1.0
O A:VAL81 3.4 10.1 1.0
C A:PHE88 3.4 11.6 1.0
N A:ASP83 3.4 13.5 1.0
CA A:ARG89 3.5 10.0 1.0
N A:PHE90 3.5 9.8 1.0
C16 A:UEK1000 3.6 14.9 1.0
N A:ARG89 3.6 10.6 1.0
CD2 A:PHE90 3.6 12.3 1.0
CA A:GLU82 3.6 9.6 1.0
C20 A:UEK1000 3.6 14.3 1.0
C A:GLU82 3.7 10.8 1.0
CB A:PHE88 3.7 12.6 1.0
C A:ARG89 3.7 9.8 1.0
CE2 A:PHE90 3.8 13.4 1.0
C15 A:UEK1000 4.0 15.0 1.0
C A:VAL81 4.1 9.3 1.0
OG A:SER330 4.2 13.6 1.0
CA A:PHE88 4.2 11.7 1.0
N A:GLU82 4.3 10.5 1.0
CG A:PHE90 4.3 12.5 1.0
CA A:ASP83 4.4 17.2 1.0
O A:GLU82 4.5 12.9 1.0
CA A:PHE90 4.5 10.8 1.0
CZ A:PHE90 4.6 12.9 1.0
O A:ARG89 4.7 10.2 1.0
CB A:ASP83 4.7 21.2 1.0
CB A:SER330 4.8 12.2 1.0
CB A:PHE90 4.9 11.1 1.0
CB A:ARG89 4.9 11.1 1.0
CB A:GLU82 4.9 11.4 1.0

Reference:

J.A.Hutton, V.Goncalves, J.A.Brannigan, D.Paape, M.H.Wright, T.M.Waugh, S.M.Roberts, A.S.Bell, A.J.Wilkinson, D.F.Smith, R.J.Leatherbarrow, E.W.Tate. Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem. V. 57 8664 2014.
ISSN: ISSN 0022-2623
PubMed: 25238611
DOI: 10.1021/JM5011397
Page generated: Thu Aug 1 00:49:30 2024

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