Fluorine in PDB 6ccy: Crystal Structure of AKT1 in Complex with A Selective Inhibitor

All present enzymatic activity of Crystal Structure of AKT1 in Complex with A Selective Inhibitor:
2.7.11.1;

The structure of Crystal Structure of AKT1 in Complex with A Selective Inhibitor, PDB code: 6ccy was solved by Y.Wang, S.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 2.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.664, 66.961, 109.580, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 27.6

The binding sites of Fluorine atom in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor (pdb code 6ccy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor, PDB code: 6ccy:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of AKT1 in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.9 occ:1.00 F A:EX4501 0.0 62.9 1.0 C17 A:EX4501 1.3 61.1 1.0 C18 A:EX4501 2.4 58.5 1.0 C16 A:EX4501 2.4 60.7 1.0 F1 A:EX4501 2.6 67.5 1.0 C20 A:EX4501 2.9 65.1 1.0 F2 A:EX4501 3.4 66.6 1.0 N A:PHE161 3.6 61.3 1.0 C15 A:EX4501 3.6 56.4 1.0 CA A:GLY159 3.6 59.3 1.0 C19 A:EX4501 3.6 57.4 1.0 C A:GLY159 3.7 63.5 1.0 CD2 A:PHE161 3.8 68.5 1.0 N A:THR160 3.8 62.0 1.0 N A:GLY162 3.9 53.5 1.0 CB A:PHE161 3.9 62.6 1.0 N A:GLY159 4.1 58.6 1.0 O A:GLY162 4.1 50.0 1.0 CA A:PHE161 4.1 60.2 1.0 F3 A:EX4501 4.1 66.5 1.0 C14 A:EX4501 4.1 55.2 1.0 CG A:PHE161 4.3 64.9 1.0 C A:PHE161 4.3 59.5 1.0 O A:GLY159 4.4 62.5 1.0 C A:THR160 4.5 66.1 1.0 C A:GLY162 4.6 52.5 1.0 CA A:THR160 4.7 62.3 1.0 CA A:GLY162 4.8 52.0 1.0 CE2 A:PHE161 4.8 72.4 1.0 C A:LYS158 5.0 60.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of AKT1 in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:67.5 occ:1.00 F1 A:EX4501 0.0 67.5 1.0 C20 A:EX4501 1.3 65.1 1.0 F3 A:EX4501 2.1 66.5 1.0 F2 A:EX4501 2.1 66.6 1.0 C16 A:EX4501 2.4 60.7 1.0 F A:EX4501 2.6 62.9 1.0 C17 A:EX4501 2.9 61.1 1.0 N A:GLY162 3.0 53.5 1.0 C A:GLY162 3.1 52.5 1.0 CA A:GLY162 3.2 52.0 1.0 O A:GLY162 3.3 50.0 1.0 CD2 A:LEU181 3.3 61.5 1.0 C A:PHE161 3.5 59.5 1.0 N A:LYS163 3.6 47.7 1.0 C15 A:EX4501 3.6 56.4 1.0 CB A:PHE161 4.0 62.6 1.0 CA A:PHE161 4.1 60.2 1.0 O A:PHE161 4.1 59.3 1.0 C18 A:EX4501 4.3 58.5 1.0 CA A:LYS163 4.3 46.5 1.0 N A:PHE161 4.4 61.3 1.0 O A:ILE180 4.5 54.0 1.0 C14 A:EX4501 4.8 55.2 1.0 CG A:LEU181 4.8 61.5 1.0 C A:LYS163 4.8 47.4 1.0 N A:GLY159 4.9 58.6 1.0 O A:LYS163 4.9 44.3 1.0 CG A:LYS179 5.0 50.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of AKT1 in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:66.6 occ:1.00 F2 A:EX4501 0.0 66.6 1.0 C20 A:EX4501 1.4 65.1 1.0 F1 A:EX4501 2.1 67.5 1.0 F3 A:EX4501 2.1 66.5 1.0 C16 A:EX4501 2.4 60.7 1.0 C15 A:EX4501 3.2 56.4 1.0 C17 A:EX4501 3.2 61.1 1.0 F A:EX4501 3.4 62.9 1.0 CD A:LYS179 3.7 57.8 1.0 O A:HOH650 3.7 55.1 1.0 CD2 A:LEU181 3.7 61.5 1.0 CG A:LYS179 4.0 50.5 1.0 CE A:LYS179 4.3 56.2 1.0 C14 A:EX4501 4.4 55.2 1.0 C18 A:EX4501 4.5 58.5 1.0 NZ A:LYS179 4.8 51.8 1.0 CG2 A:VAL164 4.8 44.9 1.0 CG A:LEU181 4.9 61.5 1.0 C19 A:EX4501 5.0 57.4 1.0 CB A:PHE161 5.0 62.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of AKT1 in Complex with A Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of AKT1 in Complex with A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:66.5 occ:1.00 F3 A:EX4501 0.0 66.5 1.0 C20 A:EX4501 1.3 65.1 1.0 F1 A:EX4501 2.1 67.5 1.0 F2 A:EX4501 2.1 66.6 1.0 C16 A:EX4501 2.4 60.7 1.0 C15 A:EX4501 2.8 56.4 1.0 C A:LYS163 3.4 47.4 1.0 N A:LYS163 3.4 47.7 1.0 CG2 A:VAL164 3.5 44.9 1.0 CA A:LYS163 3.5 46.5 1.0 O A:LYS163 3.5 44.3 1.0 C17 A:EX4501 3.7 61.1 1.0 C A:GLY162 3.7 52.5 1.0 CG A:LYS179 3.7 50.5 1.0 N A:VAL164 3.9 43.3 1.0 O A:GLY162 3.9 50.0 1.0 F A:EX4501 4.1 62.9 1.0 CD A:LYS179 4.1 57.8 1.0 C14 A:EX4501 4.2 55.2 1.0 CD2 A:LEU181 4.3 61.5 1.0 CA A:GLY162 4.4 52.0 1.0 O A:HOH650 4.5 55.1 1.0 O A:ILE180 4.5 54.0 1.0 CA A:VAL164 4.6 41.7 1.0 CB A:VAL164 4.6 45.0 1.0 N A:GLY162 4.7 53.5 1.0 C18 A:EX4501 4.8 58.5 1.0 CB A:LYS179 4.9 41.9 1.0

S.Parthasarathy, K.Henry, H.Pei, J.Clayton, M.Rempala, D.Johns, O.De Frutos, P.Garcia, C.Mateos, S.Pleite, Y.Wang, S.Stout, B.Condon, S.Ashok, Z.Lu, W.Ehlhardt, T.Raub, M.Lai, S.Geeganage, T.P.Burkholder. Discovery of Chiral Dihydropyridopyrimidinones As Potent, Selective and Orally Bioavailable Inhibitors of Akt. Bioorg. Med. Chem. Lett. V. 28 1887 2018.
ISSN: ESSN 1464-3405
PubMed: 29655979
DOI: 10.1016/J.BMCL.2018.03.092