Fluorine in PDB 7p3c: Eed in Complex with Compound 4

The structure of Eed in Complex with Compound 4, PDB code: 7p3c was solved by J.A.Read, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.57 / 1.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.137, 89.151, 97.864, 90, 90, 90
R / Rfree (%)	17.8 / 20.6

The binding sites of Fluorine atom in the Eed in Complex with Compound 4 (pdb code 7p3c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Eed in Complex with Compound 4, PDB code: 7p3c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Eed in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Eed in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:22.8 occ:0.50 F B:51A501 0.0 22.8 0.5 F B:51A501 0.0 25.6 0.5 C14 B:51A501 1.4 18.7 0.5 C14 B:51A501 1.4 21.9 0.5 C13 B:51A501 2.3 19.3 0.5 C13 B:51A501 2.3 22.0 0.5 C15 B:51A501 2.3 18.3 0.5 C15 B:51A501 2.4 21.1 0.5 C12 B:51A501 2.8 23.5 0.5 C12 B:51A501 2.8 21.6 0.5 N5 B:51A501 3.0 24.2 0.5 N5 B:51A501 3.0 22.7 0.5 O B:LEU240 3.1 18.2 1.0 CB B:ASN194 3.2 16.9 1.0 CG B:ASN194 3.3 23.1 1.0 OD1 B:ASN194 3.4 18.8 1.0 NH2 B:ARG367 3.6 31.2 1.0 C16 B:51A501 3.6 18.1 0.5 C18 B:51A501 3.6 19.0 0.5 C16 B:51A501 3.6 20.8 0.5 C18 B:51A501 3.6 22.0 0.5 CD1 B:TYR365 3.7 26.9 1.0 CE1 B:TYR365 3.8 26.6 1.0 O B:ASN194 3.9 19.1 1.0 CA B:LEU240 3.9 16.7 1.0 CB B:LEU240 3.9 17.5 1.0 C B:LEU240 3.9 19.2 1.0 ND2 B:ASN194 4.0 20.4 1.0 CD2 B:LEU240 4.0 27.1 1.0 C9 B:51A501 4.1 27.3 0.5 CA B:ASN194 4.1 15.8 1.0 C17 B:51A501 4.1 17.1 0.5 C17 B:51A501 4.1 20.4 0.5 C9 B:51A501 4.1 26.2 0.5 CZ B:ARG367 4.2 52.4 1.0 C B:ASN194 4.3 19.6 1.0 NH1 B:ARG367 4.5 35.2 1.0 CG B:LEU240 4.6 22.9 1.0 N1 B:51A501 4.7 27.1 0.5 N1 B:51A501 4.8 26.4 0.5 N2 B:51A501 4.8 28.8 0.5 N2 B:51A501 4.8 27.7 0.5 CG B:TYR365 5.0 25.4 1.0 C19 B:51A501 5.0 19.7 0.5 C19 B:51A501 5.0 22.1 0.5

Fluorine binding site 2 out of 2 in the Eed in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Eed in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:25.6 occ:0.50 F B:51A501 0.0 25.6 0.5 F B:51A501 0.0 22.8 0.5 C14 B:51A501 1.4 18.7 0.5 C14 B:51A501 1.4 21.9 0.5 C13 B:51A501 2.3 19.3 0.5 C13 B:51A501 2.3 22.0 0.5 C15 B:51A501 2.3 18.3 0.5 C15 B:51A501 2.3 21.1 0.5 C12 B:51A501 2.8 23.5 0.5 C12 B:51A501 2.8 21.6 0.5 N5 B:51A501 3.0 24.2 0.5 N5 B:51A501 3.0 22.7 0.5 O B:LEU240 3.1 18.2 1.0 CB B:ASN194 3.2 16.9 1.0 CG B:ASN194 3.3 23.1 1.0 OD1 B:ASN194 3.4 18.8 1.0 NH2 B:ARG367 3.6 31.2 1.0 C16 B:51A501 3.6 18.1 0.5 C16 B:51A501 3.6 20.8 0.5 C18 B:51A501 3.6 19.0 0.5 C18 B:51A501 3.6 22.0 0.5 CD1 B:TYR365 3.7 26.9 1.0 CE1 B:TYR365 3.8 26.6 1.0 O B:ASN194 3.9 19.1 1.0 CA B:LEU240 3.9 16.7 1.0 CB B:LEU240 3.9 17.5 1.0 C B:LEU240 3.9 19.2 1.0 ND2 B:ASN194 4.0 20.4 1.0 CD2 B:LEU240 4.0 27.1 1.0 C9 B:51A501 4.1 27.3 0.5 C17 B:51A501 4.1 17.1 0.5 CA B:ASN194 4.1 15.8 1.0 C17 B:51A501 4.1 20.4 0.5 C9 B:51A501 4.1 26.2 0.5 CZ B:ARG367 4.2 52.4 1.0 C B:ASN194 4.3 19.6 1.0 NH1 B:ARG367 4.5 35.2 1.0 CG B:LEU240 4.6 22.9 1.0 N1 B:51A501 4.7 27.1 0.5 N1 B:51A501 4.8 26.4 0.5 N2 B:51A501 4.8 28.8 0.5 N2 B:51A501 4.8 27.7 0.5 CG B:TYR365 5.0 25.4 1.0 C19 B:51A501 5.0 19.7 0.5 C19 B:51A501 5.0 22.1 0.5

S.K.Bagal, C.Gregson, D.H.O' Donovan, K.G.Pike, A.Bloecher, P.Barton, A.Borodovsky, E.Code, S.M.Fillery, J.H.Hsu, S.P.Kawatkar, C.Li, D.Longmire, Y.Nai, S.C.Nash, A.Pike, J.Robinson, J.A.Read, P.B.Rawlins, M.Shen, J.Tang, P.Wang, H.Woods, B.Williamson. Diverse, Potent, and Efficacious Inhibitors That Target the Eed Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34807608
DOI: 10.1021/ACS.JMEDCHEM.1C01161