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Fluorine in PDB 4cyq: Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).

Enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).:
2.3.1.97;

Protein crystallography data

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45)., PDB code: 4cyq 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) 49.00 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.997, 92.029, 53.272, 90.00, 113.10, 90.00
R / Rfree (%) 18.283 / 23.368

Other elements in 4cyq:

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45). 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 45). (pdb code 4cyq). 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 45)., PDB code: 4cyq:

Fluorine binding site 1 out of 1 in 4cyq

Go back to Fluorine Binding Sites List in 4cyq
Fluorine binding site 1 out of 1 in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).


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 45). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1000

b:40.5
occ:1.00
 F A:YAU1000 0.0 40.5 1.0
C15 A:YAU1000 1.3 31.4 1.0
C14 A:YAU1000 2.3 30.7 1.0
C16 A:YAU1000 2.4 31.5 1.0
O A:PHE88 3.2 17.1 1.0
C A:PHE88 3.4 13.5 1.0
N A:PHE90 3.4 12.2 1.0
CA A:ARG89 3.4 12.6 1.0
C A:ARG89 3.5 12.6 1.0
N A:ARG89 3.5 12.7 1.0
C13 A:YAU1000 3.5 29.0 1.0
O A:VAL81 3.6 14.2 1.0
C17 A:YAU1000 3.6 30.4 1.0
CD2 A:PHE90 3.6 21.7 1.0
CB A:PHE88 3.7 14.2 1.0
N A:ASP83 3.7 24.6 1.0
CE2 A:PHE90 3.9 23.3 1.0
CA A:GLU82 3.9 15.7 1.0
OG A:SER330 3.9 17.4 1.0
C A:GLU82 4.0 21.8 1.0
C12 A:YAU1000 4.0 29.2 1.0
CG A:PHE90 4.2 16.0 1.0
CA A:PHE88 4.2 14.1 1.0
CA A:PHE90 4.3 13.1 1.0
O A:ARG89 4.4 12.1 1.0
C A:VAL81 4.4 13.3 1.0
CB A:SER330 4.4 16.0 1.0
CZ A:PHE90 4.5 19.8 1.0
CA A:ASP83 4.6 29.3 1.0
CB A:ASP83 4.6 31.5 1.0
N A:GLU82 4.6 15.0 1.0
CB A:PHE90 4.7 13.6 1.0
CD1 A:PHE90 4.7 20.1 1.0
O A:GLU82 4.8 22.6 1.0
CB A:ARG89 4.9 12.6 1.0
CE1 A:PHE90 5.0 23.8 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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