Fluorine in PDB 5u5h: Crystal Structure of Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine

The structure of Crystal Structure of Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine, PDB code: 5u5h was solved by D.Bussiere, W.Shu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.65 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.570, 60.000, 66.570, 90.00, 103.86, 90.00
R / Rfree (%)	16.4 / 20.4

The binding sites of Fluorine atom in the Crystal Structure of Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine (pdb code 5u5h). 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 Crystal Structure of Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine, PDB code: 5u5h:

Fluorine binding site 1 out of 1 in the Crystal Structure of Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine


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 Eed in Complex with 6-(2-Fluoro-5-Methoxybenzyl)- 1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5-A]Pyridin-3-Amine 6-(2- Fluoro-5-Methoxybenzyl)-1-Isopropyl-5,6,7,8-Tetrahydroimidazo[1,5- A]Pyridin-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:24.1 occ:1.00 F7 A:7VV501 0.0 24.1 1.0 C5 A:7VV501 1.3 20.0 1.0 C6 A:7VV501 2.4 17.3 1.0 C4 A:7VV501 2.4 21.2 1.0 H28 A:7VV501 2.6 24.4 1.0 H26 A:7VV501 2.6 16.9 1.0 H29 A:7VV501 2.7 29.3 1.0 H30 A:7VV501 2.8 30.3 1.0 C8 A:7VV501 2.9 25.4 1.0 C9 A:7VV501 3.1 29.4 1.0 CB A:ASN194 3.2 20.4 1.0 O A:LEU240 3.3 20.1 1.0 CD2 A:LEU240 3.4 21.3 1.0 CG A:ASN194 3.6 25.5 1.0 C10 A:7VV501 3.6 24.6 1.0 C1 A:7VV501 3.6 18.5 1.0 C3 A:7VV501 3.6 20.3 1.0 CB A:LEU240 3.6 17.3 1.0 CA A:LEU240 3.8 18.3 1.0 OD1 A:ASN194 3.8 21.2 1.0 H27 A:7VV501 3.9 25.3 1.0 C A:LEU240 4.0 20.4 1.0 NH1 A:ARG367 4.0 24.8 1.0 CG A:LEU240 4.1 19.7 1.0 C2 A:7VV501 4.1 21.3 1.0 O A:ASN194 4.1 19.4 1.0 CA A:ASN194 4.2 18.5 1.0 CD1 A:TYR365 4.2 26.8 1.0 ND2 A:ASN194 4.3 23.1 1.0 H31 A:7VV501 4.3 24.4 1.0 C A:ASN194 4.5 19.6 1.0 H24 A:7VV501 4.5 18.9 1.0 N14 A:7VV501 4.5 33.7 1.0 H25 A:7VV501 4.5 20.4 1.0 H32 A:7VV501 4.5 23.1 1.0 CZ A:ARG367 4.5 32.6 1.0 NH2 A:ARG367 4.5 21.5 1.0 H43 A:7VV501 4.6 33.4 1.0 CE1 A:TYR365 4.7 26.3 1.0 C11 A:7VV501 4.7 23.5 1.0 CD1 A:LEU240 4.8 18.9 1.0 N21 A:7VV501 4.8 34.0 1.0

A.Lingel, M.Sendzik, Y.Huang, M.D.Shultz, J.Cantwell, M.P.Dillon, X.Fu, J.Fuller, T.Gabriel, J.Gu, X.Jiang, L.Li, F.Liang, M.Mckenna, W.Qi, W.Rao, X.Sheng, W.Shu, J.Sutton, B.Taft, L.Wang, J.Zeng, H.Zhang, M.Zhang, K.Zhao, M.Lindvall, D.E.Bussiere. Structure-Guided Design of Eed Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase. J. Med. Chem. V. 60 415 2017.
ISSN: ISSN 1520-4804
PubMed: 27992714
DOI: 10.1021/ACS.JMEDCHEM.6B01473