Fluorine in PDB 5o6j: Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031

All present enzymatic activity of Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031:
2.3.1.97;

The structure of Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031, PDB code: 5o6j was solved by J.A.Brannigan, A.J.Wilkinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.00 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.918, 177.285, 58.298, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.4

The structure of Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031 (pdb code 5o6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031, PDB code: 5o6j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2006 b:20.1 occ:1.00 F A:9M82006 0.0 20.1 1.0 C21 A:9M82006 1.3 18.1 1.0 C12 A:9M82006 2.3 15.9 1.0 C22 A:9M82006 2.4 17.5 1.0 O A:9M82006 2.7 17.0 1.0 CE1 A:HIS298 3.1 19.4 1.0 CB A:ASN451 3.2 14.8 1.0 CB A:TYR296 3.2 18.3 1.0 ND1 A:HIS298 3.3 17.4 1.0 CG A:ASN451 3.4 19.0 1.0 C13 A:9M82006 3.6 17.9 1.0 C11 A:9M82006 3.6 19.8 1.0 C23 A:9M82006 3.6 18.7 1.0 O A:TRP297 3.7 16.9 1.0 OD1 A:ASN451 3.7 17.9 1.0 ND2 A:ASN451 4.0 19.1 1.0 CG A:TYR296 4.0 16.6 1.0 CA A:ASN451 4.1 14.9 1.0 C24 A:9M82006 4.1 17.2 1.0 N A:ALA452 4.2 14.0 1.0 CD2 A:TYR296 4.2 16.7 1.0 N A:TRP297 4.3 18.3 1.0 NE2 A:HIS298 4.3 17.9 1.0 CE2 A:TYR420 4.3 12.9 1.0 CA A:TYR296 4.3 18.4 1.0 C14 A:9M82006 4.4 14.2 1.0 O A:ALA452 4.4 16.8 1.0 C A:ASN451 4.5 13.6 1.0 C A:TRP297 4.5 19.7 1.0 C A:TYR296 4.6 19.7 1.0 CG A:HIS298 4.6 18.9 1.0 CD2 A:TYR420 4.8 12.6 1.0 C8 A:9M82006 4.9 16.2 1.0 C A:ALA452 4.9 17.6 1.0

Fluorine binding site 2 out of 2 in the Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human NMT1 in Complex with Myristoyl-Coa and Inhibitor Imp-1031 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2006 b:19.1 occ:1.00 F B:9M82006 0.0 19.1 1.0 C21 B:9M82006 1.3 18.8 1.0 C12 B:9M82006 2.3 17.2 1.0 C22 B:9M82006 2.4 17.9 1.0 O B:9M82006 2.7 15.0 1.0 CB B:ASN451 3.2 15.7 1.0 CE1 B:HIS298 3.2 17.8 1.0 CG B:ASN451 3.3 19.9 1.0 CB B:TYR296 3.3 15.7 1.0 ND1 B:HIS298 3.4 17.8 1.0 C13 B:9M82006 3.5 16.2 1.0 OD1 B:ASN451 3.6 17.6 1.0 O B:TRP297 3.6 16.8 1.0 C11 B:9M82006 3.6 16.7 1.0 C23 B:9M82006 3.7 16.5 1.0 ND2 B:ASN451 3.9 20.6 1.0 CA B:ASN451 4.0 15.2 1.0 CG B:TYR296 4.1 17.3 1.0 C24 B:9M82006 4.1 16.0 1.0 N B:ALA452 4.2 15.0 1.0 CD1 B:TYR296 4.2 17.0 1.0 N B:TRP297 4.3 16.7 1.0 NE2 B:HIS298 4.3 19.1 1.0 CE2 B:TYR420 4.3 14.2 1.0 C B:ASN451 4.3 14.7 1.0 C14 B:9M82006 4.4 14.6 1.0 CA B:TYR296 4.4 15.0 1.0 O B:ALA452 4.5 17.6 1.0 C B:TRP297 4.5 16.9 1.0 C B:TYR296 4.6 17.1 1.0 CG B:HIS298 4.6 18.7 1.0 CD2 B:TYR420 4.8 16.4 1.0 C B:ALA452 4.9 17.6 1.0 C8 B:9M82006 4.9 17.2 1.0

A.Mousnier, A.S.Bell, D.P.Swieboda, J.Morales-Sanfrutos, I.Perez-Dorado, J.A.Brannigan, J.Newman, M.Ritzefeld, J.A.Hutton, A.Guedan, A.S.Asfor, S.W.Robinson, I.Hopkins-Navratilova, A.J.Wilkinson, S.L.Johnston, R.J.Leatherbarrow, T.J.Tuthill, R.Solari, E.W.Tate. Fragment-Derived Inhibitors of Human N-Myristoyltransferase Block Capsid Assembly and Replication of the Common Cold Virus. Nat Chem V. 10 599 2018.
ISSN: ESSN 1755-4349
PubMed: 29760414
DOI: 10.1038/S41557-018-0039-2