Fluorine in PDB 7ubt: STAT5A Core in Complex with Compound 18

The structure of STAT5A Core in Complex with Compound 18, PDB code: 7ubt was solved by J.L.Meagher, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.13 / 2.35
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	234.889, 234.889, 112.904, 90, 90, 120
R / Rfree (%)	19.9 / 22.6

The binding sites of Fluorine atom in the STAT5A Core in Complex with Compound 18 (pdb code 7ubt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the STAT5A Core in Complex with Compound 18, PDB code: 7ubt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the STAT5A Core in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of STAT5A Core in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F805 b:41.5 occ:1.00 F1 A:MIW805 0.0 41.5 1.0 C A:MIW805 1.4 40.7 1.0 F A:MIW805 2.2 41.8 1.0 C1 A:MIW805 2.3 40.2 1.0 P A:MIW805 2.6 39.1 1.0 CG2 A:THR628 2.9 24.3 1.0 O A:MIW805 2.9 37.4 1.0 C2 A:MIW805 3.1 39.6 1.0 O2 A:MIW805 3.2 39.3 1.0 C32 A:MIW805 3.2 39.8 1.0 CB A:THR628 3.3 24.2 1.0 NH1 A:ARG618 3.3 29.1 1.0 OG1 A:THR628 3.5 25.8 1.0 CG A:PRO645 3.6 28.6 1.0 OG A:SER620 3.6 31.9 1.0 O1 A:MIW805 3.8 40.0 1.0 CB A:SER620 3.8 28.0 1.0 CA A:SER620 3.9 26.3 1.0 CD A:PRO645 4.3 27.1 1.0 C3 A:MIW805 4.3 39.3 1.0 C31 A:MIW805 4.4 39.3 1.0 O A:HOH986 4.4 21.5 1.0 CZ A:ARG618 4.5 27.8 1.0 O A:LEU643 4.6 28.9 1.0 CB A:PRO645 4.6 27.9 1.0 N A:ASP621 4.7 29.9 1.0 C4 A:MIW805 4.8 39.4 1.0 CA A:THR628 4.8 23.5 1.0 C A:SER620 4.9 28.6 1.0 N A:SER620 4.9 24.6 1.0 N A:PRO645 5.0 27.4 1.0 NE A:ARG618 5.0 27.9 1.0

Fluorine binding site 2 out of 2 in the STAT5A Core in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of STAT5A Core in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F805 b:41.8 occ:1.00 F A:MIW805 0.0 41.8 1.0 C A:MIW805 1.4 40.7 1.0 F1 A:MIW805 2.2 41.5 1.0 C1 A:MIW805 2.4 40.2 1.0 P A:MIW805 2.6 39.1 1.0 C2 A:MIW805 2.7 39.6 1.0 NH1 A:ARG618 2.9 29.1 1.0 O A:MIW805 2.9 37.4 1.0 CD A:LYS600 2.9 54.2 1.0 O1 A:MIW805 3.0 40.0 1.0 C32 A:MIW805 3.7 39.8 1.0 O A:HOH986 3.8 21.5 1.0 NZ A:LYS600 3.8 64.1 1.0 CE A:LYS600 3.9 60.3 1.0 O2 A:MIW805 4.0 39.3 1.0 CG A:LYS600 4.1 46.8 1.0 CZ A:ARG618 4.1 27.8 1.0 C3 A:MIW805 4.1 39.3 1.0 CG2 A:THR628 4.1 24.3 1.0 CB A:ASN642 4.2 28.8 1.0 OG1 A:THR628 4.2 25.8 1.0 O A:HOH1269 4.3 51.6 1.0 CG A:ASN642 4.5 31.3 1.0 NE A:ARG618 4.5 27.9 1.0 ND2 A:ASN642 4.6 29.3 1.0 CB A:THR628 4.6 24.2 1.0 C31 A:MIW805 4.8 39.3 1.0 C4 A:MIW805 5.0 39.4 1.0 CB A:LYS600 5.0 40.1 1.0

A.Kaneshige, L.Bai, M.Wang, D.Mceachern, J.L.Meagher, R.Xu, P.D.Kirchhoff, B.Wen, D.Sun, J.A.Stuckey, S.Wang. Discovery of A Potent and Selective STAT5 Protac Degrader with Strong Antitumor Activity in Vivo in Acute Myeloid Leukemia. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36735833
DOI: 10.1021/ACS.JMEDCHEM.2C01665