Fluorine in PDB 7msb: Structure of Eed Bound to Eedi-4259

The structure of Structure of Eed Bound to Eedi-4259, PDB code: 7msb was solved by E.Petrunak, J.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.867, 85.024, 91.988, 90, 90, 90
R / Rfree (%)	16 / 19

The binding sites of Fluorine atom in the Structure of Eed Bound to Eedi-4259 (pdb code 7msb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Eed Bound to Eedi-4259, PDB code: 7msb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Eed Bound to Eedi-4259


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Eed Bound to Eedi-4259 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:15.3 occ:1.00 F3 A:ZNG501 0.0 15.3 1.0 C20 A:ZNG501 1.3 14.9 1.0 C13 A:ZNG501 2.3 13.9 1.0 C19 A:ZNG501 2.3 14.5 1.0 C12 A:ZNG501 2.8 13.3 1.0 N2 A:ZNG501 3.0 14.2 1.0 CB A:ASN194 3.1 10.5 1.0 O A:LEU240 3.2 13.0 1.0 CG A:ASN194 3.3 18.3 1.0 OD1 A:ASN194 3.4 15.7 1.0 NH2 A:ARG367 3.5 22.8 0.5 C14 A:ZNG501 3.6 12.9 1.0 C18 A:ZNG501 3.6 14.2 1.0 NH2 A:ARG367 3.7 14.8 0.5 CD1 A:TYR365 3.8 15.9 1.0 CE1 A:TYR365 3.8 16.5 1.0 O A:ASN194 3.8 13.1 1.0 CA A:LEU240 3.9 11.8 1.0 ND2 A:ASN194 3.9 12.3 1.0 C A:LEU240 3.9 13.8 1.0 CB A:LEU240 4.0 12.3 1.0 CA A:ASN194 4.0 9.2 1.0 C17 A:ZNG501 4.1 12.7 1.0 C11 A:ZNG501 4.1 15.1 1.0 CD2 A:LEU240 4.2 22.0 1.0 C A:ASN194 4.2 13.8 1.0 CZ A:ARG367 4.3 40.9 0.5 CZ A:ARG367 4.3 31.6 0.5 NH1 A:ARG367 4.3 30.5 0.5 NH1 A:ARG367 4.4 15.0 0.5 CG A:LEU240 4.6 18.9 1.0 N1 A:ZNG501 4.8 15.4 1.0 N3 A:ZNG501 4.8 16.5 1.0 C15 A:ZNG501 5.0 15.6 1.0 C23 A:ZNG501 5.0 16.8 1.0

Fluorine binding site 2 out of 4 in the Structure of Eed Bound to Eedi-4259


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Eed Bound to Eedi-4259 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:38.7 occ:1.00 F A:ZNG501 0.0 38.7 1.0 C5 A:ZNG501 1.3 34.9 1.0 F2 A:ZNG501 2.1 39.1 1.0 F1 A:ZNG501 2.1 34.5 1.0 C4 A:ZNG501 2.4 23.9 1.0 C6 A:ZNG501 2.8 21.7 1.0 O A:HOH883 3.0 42.9 1.0 NH2 A:ARG414 3.6 17.6 1.0 C3 A:ZNG501 3.6 19.5 1.0 O A:HOH1009 4.1 51.6 1.0 C7 A:ZNG501 4.2 20.8 1.0 OD2 A:ASP430 4.4 25.4 1.0 O A:HOH644 4.6 43.7 1.0 CZ A:ARG414 4.6 21.8 1.0 C2 A:ZNG501 4.8 17.6 1.0

Fluorine binding site 3 out of 4 in the Structure of Eed Bound to Eedi-4259


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Eed Bound to Eedi-4259 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:34.5 occ:1.00 F1 A:ZNG501 0.0 34.5 1.0 C5 A:ZNG501 1.3 34.9 1.0 F A:ZNG501 2.1 38.7 1.0 F2 A:ZNG501 2.1 39.1 1.0 C4 A:ZNG501 2.4 23.9 1.0 C3 A:ZNG501 2.9 19.5 1.0 C6 A:ZNG501 3.6 21.7 1.0 C2 A:ZNG501 4.3 17.6 1.0 O A:HOH983 4.3 58.0 1.0 O A:HOH1009 4.4 51.6 1.0 C7 A:ZNG501 4.7 20.8 1.0 O A:HOH883 4.7 42.9 1.0 O A:HOH768 4.9 40.7 1.0

Fluorine binding site 4 out of 4 in the Structure of Eed Bound to Eedi-4259


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Eed Bound to Eedi-4259 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.1 occ:1.00 F2 A:ZNG501 0.0 39.1 1.0 C5 A:ZNG501 1.3 34.9 1.0 F A:ZNG501 2.1 38.7 1.0 F1 A:ZNG501 2.1 34.5 1.0 C4 A:ZNG501 2.3 23.9 1.0 C3 A:ZNG501 3.1 19.5 1.0 O A:HOH1009 3.1 51.6 1.0 C6 A:ZNG501 3.3 21.7 1.0 O A:HOH983 3.5 58.0 1.0 CG A:PRO95 3.6 24.0 1.0 C2 A:ZNG501 4.3 17.6 1.0 CZ A:PHE97 4.4 14.9 1.0 C7 A:ZNG501 4.4 20.8 1.0 CD A:PRO95 4.6 19.4 1.0 CB A:PRO95 4.7 18.8 1.0 NH2 A:ARG414 4.7 17.6 1.0 CE1 A:PHE97 4.8 16.5 1.0 OD2 A:ASP430 4.8 25.4 1.0 C8 A:ZNG501 4.9 18.4 1.0

R.K.Rej, C.Wang, J.Lu, M.Wang, E.Petrunak, K.P.Zawacki, D.Mceachern, C.Y.Yang, L.Wang, R.Li, K.Chinnaswamy, B.Wen, D.Sun, J.A.Stuckey, Y.Zhou, J.Chen, G.Tang, S.Wang. Discovery of Eedi-5273 As An Exceptionally Potent and Orally Efficacious Eed Inhibitor Capable of Achieving Complete and Persistent Tumor Regression. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34613724
DOI: 10.1021/ACS.JMEDCHEM.1C01059