Fluorine in PDB 7tva: STAT5A Core in Complex with AK2292

The structure of STAT5A Core in Complex with AK2292, PDB code: 7tva 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)	37.51 / 2.84
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	232.476, 232.476, 112.473, 90, 90, 120
R / Rfree (%)	20.3 / 24.6

The binding sites of Fluorine atom in the STAT5A Core in Complex with AK2292 (pdb code 7tva). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the STAT5A Core in Complex with AK2292, PDB code: 7tva:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the STAT5A Core in Complex with AK2292


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 AK2292 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:58.2 occ:1.00 F1 A:KOO801 0.0 58.2 1.0 C A:KOO801 1.3 57.7 1.0 F A:KOO801 2.1 57.9 1.0 C1 A:KOO801 2.4 57.8 1.0 P A:KOO801 2.7 56.9 1.0 C2 A:KOO801 2.7 58.0 1.0 NH2 A:ARG618 2.8 47.1 1.0 O A:KOO801 2.9 56.7 1.0 O1 A:KOO801 3.2 57.4 1.0 CG2 A:THR628 3.3 38.4 1.0 OG1 A:THR628 3.4 41.0 1.0 CE A:LYS600 3.5 65.0 1.0 C51 A:KOO801 3.6 57.9 1.0 CB A:THR628 3.8 38.9 1.0 CZ A:ARG618 3.9 47.3 1.0 O2 A:KOO801 3.9 56.9 1.0 C3 A:KOO801 4.1 58.1 1.0 CD A:LYS600 4.3 60.8 1.0 NE A:ARG618 4.4 44.7 1.0 CG A:LYS600 4.4 56.8 1.0 NZ A:LYS600 4.5 67.7 1.0 CB A:ASN642 4.6 44.6 1.0 C50 A:KOO801 4.7 58.0 1.0 CG A:PRO645 4.8 38.9 1.0 O A:LEU643 4.9 41.2 1.0 CA A:SER620 4.9 35.8 1.0 OG A:SER620 4.9 41.6 1.0 C4 A:KOO801 4.9 58.0 1.0 CG A:ASN642 5.0 48.0 1.0 ND2 A:ASN642 5.0 49.1 1.0

Fluorine binding site 2 out of 4 in the STAT5A Core in Complex with AK2292


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 AK2292 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:57.9 occ:1.00 F A:KOO801 0.0 57.9 1.0 C A:KOO801 1.3 57.7 1.0 F1 A:KOO801 2.1 58.2 1.0 C1 A:KOO801 2.3 57.8 1.0 P A:KOO801 2.6 56.9 1.0 C51 A:KOO801 2.8 57.9 1.0 OG1 A:THR628 2.9 41.0 1.0 OG A:SER620 2.9 41.6 1.0 O A:KOO801 3.0 56.7 1.0 O2 A:KOO801 3.0 56.9 1.0 CG A:PRO645 3.2 38.9 1.0 C2 A:KOO801 3.3 58.0 1.0 CB A:SER620 3.4 38.0 1.0 CA A:SER620 3.6 35.8 1.0 O1 A:KOO801 3.8 57.4 1.0 NH2 A:ARG618 3.9 47.1 1.0 CB A:THR628 4.0 38.9 1.0 C50 A:KOO801 4.0 58.0 1.0 CD A:PRO645 4.0 37.6 1.0 CG2 A:THR628 4.1 38.4 1.0 CB A:PRO645 4.2 38.4 1.0 N A:ASP621 4.3 37.3 1.0 OG A:SER622 4.3 44.1 1.0 C3 A:KOO801 4.4 58.1 1.0 C A:SER620 4.4 37.0 1.0 C4 A:KOO801 4.7 58.0 1.0 N A:SER620 4.8 34.4 1.0 N A:SER622 4.9 39.5 1.0 N A:PRO645 5.0 38.4 1.0

Fluorine binding site 3 out of 4 in the STAT5A Core in Complex with AK2292


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of STAT5A Core in Complex with AK2292 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:61.1 occ:1.00 F1 B:KOO801 0.0 61.1 1.0 C B:KOO801 1.4 60.4 1.0 F B:KOO801 2.1 60.2 1.0 C1 B:KOO801 2.4 58.9 1.0 P B:KOO801 2.7 61.1 1.0 C2 B:KOO801 2.8 58.2 1.0 O B:KOO801 2.8 61.1 1.0 NH2 B:ARG618 2.9 59.3 1.0 O1 B:KOO801 3.1 61.5 1.0 NZ B:LYS600 3.3 73.8 1.0 CD B:LYS600 3.3 68.4 1.0 C51 B:KOO801 3.6 58.0 1.0 CG B:LYS600 3.7 65.1 1.0 CE B:LYS600 3.8 71.8 1.0 O2 B:KOO801 3.9 61.3 1.0 CZ B:ARG618 4.1 60.3 1.0 C3 B:KOO801 4.1 57.4 1.0 ND2 B:ASN642 4.3 69.5 1.0 CB B:ASN642 4.4 65.8 1.0 CG B:ASN642 4.4 68.5 1.0 OG1 B:THR628 4.6 57.5 1.0 CG2 B:THR628 4.7 56.9 1.0 NE B:ARG618 4.8 58.3 1.0 C50 B:KOO801 4.8 57.4 1.0 C4 B:KOO801 5.0 57.1 1.0

Fluorine binding site 4 out of 4 in the STAT5A Core in Complex with AK2292


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of STAT5A Core in Complex with AK2292 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:60.2 occ:1.00 F B:KOO801 0.0 60.2 1.0 C B:KOO801 1.4 60.4 1.0 F1 B:KOO801 2.1 61.1 1.0 C1 B:KOO801 2.4 58.9 1.0 P B:KOO801 2.6 61.1 1.0 C2 B:KOO801 3.0 58.2 1.0 O B:KOO801 3.1 61.1 1.0 O2 B:KOO801 3.1 61.3 1.0 CG2 B:THR628 3.1 56.9 1.0 NH2 B:ARG618 3.2 59.3 1.0 C51 B:KOO801 3.3 58.0 1.0 CB B:THR628 3.4 56.7 1.0 OG1 B:THR628 3.4 57.5 1.0 CG B:PRO645 3.7 54.2 1.0 O1 B:KOO801 3.9 61.5 1.0 CB B:SER620 4.2 55.9 1.0 C3 B:KOO801 4.3 57.4 1.0 CA B:SER620 4.3 54.2 1.0 CZ B:ARG618 4.4 60.3 1.0 OG B:SER620 4.4 59.2 1.0 C50 B:KOO801 4.5 57.4 1.0 CD B:PRO645 4.5 53.5 1.0 CB B:PRO645 4.7 53.2 1.0 O B:LEU643 4.7 58.3 1.0 C4 B:KOO801 4.8 57.1 1.0 NE B:ARG618 4.9 58.3 1.0 CA B:THR628 4.9 56.0 1.0 N B:ASP621 4.9 55.9 1.0 NZ B:LYS600 4.9 73.8 1.0 ND2 B:ASN642 5.0 69.5 1.0

A.Kaneshige, L.Bai, M.Wang, D.Mceachern, J.L.Meagher, R.Xu, Y.Wang, W.Jiang, H.Metwally, P.D.Kirchhoff, L.Zhao, H.Jiang, M.Wang, B.Wen, D.Sun, J.A.Stuckey, S.Wang. A Selective Small-Molecule STAT5 Protac Degrader Capable of Achieving Tumor Regression in Vivo. Nat.Chem.Biol. 2023.
ISSN: ESSN 1552-4469
PubMed: 36732620
DOI: 10.1038/S41589-022-01248-4