Fluorine in PDB 5ji6: Potent, Reversible METAP2 Inhibitors Via Fbdd

All present enzymatic activity of Potent, Reversible METAP2 Inhibitors Via Fbdd:
3.4.11.18;

The structure of Potent, Reversible METAP2 Inhibitors Via Fbdd, PDB code: 5ji6 was solved by D.R.Dougan, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.962, 100.100, 99.469, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23

The structure of Potent, Reversible METAP2 Inhibitors Via Fbdd also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Fluorine atom in the Potent, Reversible METAP2 Inhibitors Via Fbdd (pdb code 5ji6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Potent, Reversible METAP2 Inhibitors Via Fbdd, PDB code: 5ji6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Potent, Reversible METAP2 Inhibitors Via Fbdd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Potent, Reversible METAP2 Inhibitors Via Fbdd within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:56.3 occ:1.00 F19 A:6KN504 0.0 56.3 1.0 C18 A:6KN504 1.4 55.7 1.0 F21 A:6KN504 2.2 58.5 1.0 F20 A:6KN504 2.3 53.7 1.0 C10 A:6KN504 2.3 61.8 1.0 C9 A:6KN504 3.0 63.9 1.0 C11 A:6KN504 3.3 51.3 1.0 CB A:TYR444 3.4 41.8 1.0 NE2 A:HIS231 3.5 43.1 1.0 CG A:TYR444 3.5 43.7 1.0 CD2 A:HIS382 3.6 34.0 1.0 CD2 A:HIS231 3.6 40.8 1.0 CE1 A:HIS231 3.7 44.1 1.0 CB A:HIS382 3.8 32.3 1.0 CG A:HIS231 3.9 37.9 1.0 CD2 A:TYR444 3.9 40.8 1.0 ND1 A:HIS231 4.0 44.3 1.0 CG A:HIS382 4.0 35.9 1.0 CD1 A:TYR444 4.1 44.5 1.0 C8 A:6KN504 4.3 64.4 1.0 C12 A:6KN504 4.5 63.2 1.0 CB A:HIS231 4.8 37.1 1.0 CE2 A:TYR444 4.8 43.0 1.0 NE2 A:HIS382 4.8 40.2 1.0 CA A:TYR444 4.8 45.1 1.0 O A:TYR444 4.8 39.9 1.0 CB A:ALA414 4.8 38.5 1.0 C17 A:6KN504 4.9 68.4 1.0 CE1 A:TYR444 4.9 48.3 1.0

Fluorine binding site 2 out of 3 in the Potent, Reversible METAP2 Inhibitors Via Fbdd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Potent, Reversible METAP2 Inhibitors Via Fbdd within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:53.7 occ:1.00 F20 A:6KN504 0.0 53.7 1.0 C18 A:6KN504 1.4 55.7 1.0 F19 A:6KN504 2.3 56.3 1.0 F21 A:6KN504 2.3 58.5 1.0 C10 A:6KN504 2.4 61.8 1.0 C11 A:6KN504 2.8 51.3 1.0 CB A:ALA414 3.1 38.5 1.0 C9 A:6KN504 3.6 63.9 1.0 CD2 A:HIS382 3.7 34.0 1.0 CB A:PHE219 3.9 40.1 1.0 C12 A:6KN504 4.1 63.2 1.0 CD A:PRO220 4.2 36.2 1.0 CG A:HIS382 4.6 35.9 1.0 CA A:ALA414 4.6 40.3 1.0 CG A:PHE219 4.6 39.8 1.0 CB A:HIS382 4.7 32.3 1.0 NE2 A:HIS382 4.8 40.2 1.0 C8 A:6KN504 4.8 64.4 1.0 CD2 A:PHE219 5.0 34.3 1.0

Fluorine binding site 3 out of 3 in the Potent, Reversible METAP2 Inhibitors Via Fbdd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Potent, Reversible METAP2 Inhibitors Via Fbdd within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:58.5 occ:1.00 F21 A:6KN504 0.0 58.5 1.0 C18 A:6KN504 1.4 55.7 1.0 F19 A:6KN504 2.2 56.3 1.0 F20 A:6KN504 2.3 53.7 1.0 C10 A:6KN504 2.4 61.8 1.0 C9 A:6KN504 2.8 63.9 1.0 CD2 A:TYR444 3.4 40.8 1.0 C11 A:6KN504 3.6 51.3 1.0 CB A:ALA414 3.6 38.5 1.0 CE2 A:TYR444 3.7 43.0 1.0 CG A:TYR444 3.7 43.7 1.0 SD A:MET384 3.9 45.0 1.0 CE A:MET384 4.0 35.5 1.0 CB A:MET384 4.0 38.2 1.0 C8 A:6KN504 4.1 64.4 1.0 CZ A:TYR444 4.2 47.8 1.0 CD1 A:TYR444 4.2 44.5 1.0 CB A:TYR444 4.3 41.8 1.0 C1 A:6KN504 4.4 64.7 1.0 CE1 A:TYR444 4.4 48.3 1.0 CG A:MET384 4.6 38.9 1.0 C12 A:6KN504 4.7 63.2 1.0 CG2 A:ILE338 4.7 40.2 1.0 CA A:ALA414 4.8 40.3 1.0 C17 A:6KN504 4.9 68.4 1.0 OH A:TYR444 5.0 51.2 1.0

Z.Cheruvallath, M.Tang, C.Mcbride, M.Komandla, J.Miura, T.Ton-Nu, P.Erikson, J.Feng, P.Farrell, J.D.Lawson, D.Vanderpool, Y.Wu, D.R.Dougan, A.Plonowski, C.Holub, C.Larson. Discovery of Potent, Reversible METAP2 Inhibitors Via Fragment Based Drug Discovery and Structure Based Drug Design-Part 1. Bioorg.Med.Chem.Lett. V. 26 2774 2016.
ISSN: ESSN 1464-3405
PubMed: 27155900
DOI: 10.1016/J.BMCL.2016.04.073