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Fluorine in PDB 4uwj: Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand

Enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand:
2.3.1.97;

Protein crystallography data

The structure of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand, PDB code: 4uwj was solved by D.A.Robinson, S.Brand, N.R.Norcross, S.Thompson, J.R.Harrison, V.C.Smith, L.S.Torrie, S.P.Mcelroy, I.Hallyburton, S.Norval, L.Stojanovski, F.R.C.Simeons, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.J.Ferguson, P.G.Wyatt, I.H.Gilbert, K.D.Read, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.56 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.013, 58.608, 152.366, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 25.7

Other elements in 4uwj:

The structure of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand (pdb code 4uwj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand, PDB code: 4uwj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4uwj

Go back to Fluorine Binding Sites List in 4uwj
Fluorine binding site 1 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand


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 Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1493

b:48.9
occ:1.00
 FAG A:7L51493 0.0 48.9 1.0
CBB A:7L51493 1.4 40.8 1.0
NBD A:7L51493 2.3 38.8 1.0
FAF A:7L51493 2.3 44.5 1.0
O A:HOH2460 2.4 34.4 1.0
CLH A:7L51493 2.5 34.2 1.0
OAE A:7L51493 2.7 39.9 1.0
SBF A:7L51493 3.0 39.4 1.0
CAZ A:7L51493 3.3 29.1 1.0
CAX A:7L51493 3.6 32.8 1.0
CBA A:7L51493 3.8 34.8 1.0
CAW A:7L51493 4.0 26.1 1.0
CAB A:7L51493 4.0 21.4 1.0
CB A:ASP150 4.1 14.7 1.0
O A:HOH2097 4.2 25.9 1.0
OAD A:7L51493 4.3 42.0 1.0
O A:HOH2098 4.5 27.7 1.0
CAU A:7L51493 4.5 27.5 1.0
O A:HOH2430 4.7 31.7 1.0
O A:HOH2263 4.7 20.4 1.0
CAJ A:7L51493 4.8 30.3 1.0
CD2 A:PHE155 4.9 17.6 1.0
CG A:ASP150 4.9 17.8 1.0

Fluorine binding site 2 out of 2 in 4uwj

Go back to Fluorine Binding Sites List in 4uwj
Fluorine binding site 2 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1493

b:44.5
occ:1.00
 FAF A:7L51493 0.0 44.5 1.0
CBB A:7L51493 1.4 40.8 1.0
NBD A:7L51493 2.3 38.8 1.0
FAG A:7L51493 2.3 48.9 1.0
CAZ A:7L51493 3.0 29.1 1.0
CD2 A:PHE155 3.3 17.6 1.0
CE2 A:PHE155 3.5 15.1 1.0
CAA A:7L51493 3.5 23.6 1.0
CAU A:7L51493 3.5 27.5 1.0
SBF A:7L51493 3.5 39.4 1.0
OAE A:7L51493 3.6 39.9 1.0
CD2 A:PHE278 3.8 20.3 1.0
O A:HOH2460 3.9 34.4 1.0
CE2 A:PHE278 3.9 25.1 1.0
CAW A:7L51493 4.2 26.1 1.0
OAD A:7L51493 4.2 42.0 1.0
CG A:PHE155 4.3 16.2 1.0
CZ A:PHE155 4.5 14.7 1.0
O A:HOH2097 4.6 25.9 1.0
CLH A:7L51493 4.6 34.2 1.0
NAS A:7L51493 4.7 22.5 1.0
CG A:PHE278 4.7 21.0 1.0
CZ A:PHE278 4.8 21.7 1.0
CB A:ASP150 4.9 14.7 1.0
CB A:PHE155 4.9 15.1 1.0
NBE A:7L51493 4.9 25.6 1.0
CBA A:7L51493 4.9 34.8 1.0
CAB A:7L51493 4.9 21.4 1.0

Reference:

S.Brand, N.R.Norcross, S.Thompson, J.R.Harrison, V.C.Smith, D.A.Robinson, L.S.Torrie, S.P.Mcelroy, I.Hallyburton, S.Norval, P.Scullion, L.Stojanovski, F.R.C.Simeons, D.Van Aalten, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.J.Ferguson, P.G.Wyatt, I.H.Gilbert, K.D.Read. Lead Optimization of A Pyrazole Sulfonamide Series of Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Identification and Evaluation of Cns Penetrant Compounds As Potential Treatments For Stage 2 Human African Trypanosomiasis. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25412409
DOI: 10.1021/JM500809C
Page generated: Sun Dec 13 12:13:39 2020

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