Fluorine in PDB 7uc6: STAT5A Core in Complex with Compound 12

The structure of STAT5A Core in Complex with Compound 12, PDB code: 7uc6 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)	46.82 / 3.10
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	237.674, 237.674, 112.811, 90, 90, 120
R / Rfree (%)	19.5 / 24.3

The structure of STAT5A Core in Complex with Compound 12 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the STAT5A Core in Complex with Compound 12 (pdb code 7uc6). 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 12, PDB code: 7uc6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the STAT5A Core in Complex with Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:86.9 occ:1.00 F1 A:MJ6801 0.0 86.9 1.0 C A:MJ6801 1.3 86.9 1.0 F A:MJ6801 2.1 87.6 1.0 C1 A:MJ6801 2.4 87.4 1.0 P A:MJ6801 2.6 85.8 1.0 OG1 A:THR628 2.9 59.5 1.0 NH1 A:ARG618 2.9 46.5 1.0 C2 A:MJ6801 3.0 87.7 1.0 O2 A:MJ6801 3.1 85.7 1.0 O1 A:MJ6801 3.1 85.4 1.0 C31 A:MJ6801 3.4 87.5 1.0 CG2 A:THR628 3.5 58.8 1.0 CB A:THR628 3.6 58.5 1.0 O A:MJ6801 3.9 85.7 1.0 CZ A:ARG618 4.0 47.4 1.0 CG A:PRO645 4.1 54.8 1.0 CA A:SER620 4.1 50.7 1.0 OG A:SER620 4.2 54.9 1.0 NE A:ARG618 4.2 47.1 1.0 CB A:SER620 4.3 52.4 1.0 C3 A:MJ6801 4.3 87.8 1.0 C30 A:MJ6801 4.5 87.6 1.0 N A:ASP621 4.8 51.9 1.0 CD A:LYS600 4.8 67.8 1.0 CD A:PRO645 4.9 53.4 1.0 C4 A:MJ6801 4.9 87.8 1.0 CE A:LYS600 4.9 72.3 1.0 O A:LEU643 5.0 59.7 1.0 CB A:PRO645 5.0 54.1 1.0

Fluorine binding site 2 out of 2 in the STAT5A Core in Complex with Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:87.6 occ:1.00 F A:MJ6801 0.0 87.6 1.0 C A:MJ6801 1.3 86.9 1.0 F1 A:MJ6801 2.1 86.9 1.0 C1 A:MJ6801 2.4 87.4 1.0 P A:MJ6801 2.6 85.8 1.0 C2 A:MJ6801 2.8 87.7 1.0 CE A:LYS600 2.9 72.3 1.0 O1 A:MJ6801 2.9 85.4 1.0 CD A:LYS600 2.9 67.8 1.0 NZ A:LYS600 3.1 75.1 1.0 O A:MJ6801 3.1 85.7 1.0 NH1 A:ARG618 3.1 46.5 1.0 CG A:LYS600 3.6 63.3 1.0 C31 A:MJ6801 3.6 87.5 1.0 O2 A:MJ6801 3.8 85.7 1.0 CZ A:ARG618 4.2 47.4 1.0 C3 A:MJ6801 4.2 87.8 1.0 CG A:ASN642 4.6 72.2 1.0 CB A:ASN642 4.6 69.4 1.0 NE A:ARG618 4.6 47.1 1.0 CG2 A:THR628 4.7 58.8 1.0 OD1 A:ASN642 4.8 73.4 1.0 C30 A:MJ6801 4.8 87.6 1.0 OG1 A:THR628 4.8 59.5 1.0 CB A:LYS600 4.9 60.4 1.0 O A:HOH950 4.9 45.2 1.0 C4 A:MJ6801 5.0 87.8 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