Fluorine in PDB 7k6m: Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195

All present enzymatic activity of Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195, PDB code: 7k6m was solved by P.Chen, A.Brooun, Y.L.Deng, N.Grodsky, S.E.Kaiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.83 / 2.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.038, 133.532, 148.324, 90, 90, 90
R / Rfree (%)	19.4 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195 (pdb code 7k6m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195, PDB code: 7k6m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195


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 PI3KALPHA Selective Inhibitor Pf-06843195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:58.3 occ:1.00 F29 A:VXY9001 0.0 58.3 1.0 C28 A:VXY9001 1.3 58.3 1.0 H38 A:VXY9001 2.3 66.6 1.0 C12 A:VXY9001 2.4 59.2 1.0 C8 A:VXY9001 2.4 57.1 1.0 H40 A:VXY9001 2.4 73.1 1.0 N13 A:VXY9001 2.8 60.9 1.0 O A:HOH9288 2.8 58.5 1.0 C4 A:VXY9001 2.9 55.5 1.0 C5 A:VXY9001 2.9 56.1 1.0 O A:HOH9194 3.1 62.5 1.0 OG A:SER774 3.5 70.9 1.0 CB A:SER774 3.6 69.2 1.0 N9 A:VXY9001 3.6 56.7 1.0 N11 A:VXY9001 3.6 58.1 1.0 C10 A:VXY9001 4.0 57.0 1.0 O A:HOH9141 4.0 74.6 1.0 N3 A:VXY9001 4.1 55.1 1.0 C14 A:VXY9001 4.2 63.0 1.0 C6 A:VXY9001 4.3 55.2 1.0 CE A:MET772 4.3 73.3 1.0 CG A:PRO778 4.3 60.8 1.0 O16 A:VXY9001 4.3 61.4 1.0 CD1 A:ILE932 4.6 52.3 1.0 C15 A:VXY9001 4.7 62.2 1.0 H44 A:VXY9001 4.8 76.8 1.0 H41 A:VXY9001 4.8 74.6 1.0 H39 A:VXY9001 4.8 66.2 1.0 H43 A:VXY9001 4.8 73.7 1.0 NZ A:LYS802 4.9 58.2 1.0 C17 A:VXY9001 5.0 64.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195


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 PI3KALPHA Selective Inhibitor Pf-06843195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:74.3 occ:1.00 F26 A:VXY9001 0.0 74.3 1.0 C25 A:VXY9001 1.3 73.8 1.0 H52 A:VXY9001 2.0 88.6 1.0 F27 A:VXY9001 2.1 74.4 1.0 C24 A:VXY9001 2.4 72.2 1.0 H50 A:VXY9001 2.5 86.7 1.0 H56 A:VXY9001 3.0 66.8 1.0 O23 A:VXY9001 3.1 70.5 1.0 OG A:SER854 3.3 61.0 1.0 H51 A:VXY9001 3.3 86.7 1.0 O A:VAL851 3.4 58.8 1.0 CH2 A:TRP780 3.6 51.3 1.0 CG1 A:VAL850 3.8 53.3 1.0 H54 A:VXY9001 3.9 67.1 1.0 O A:SER854 3.9 59.1 1.0 CZ3 A:TRP780 4.0 51.1 1.0 H53 A:VXY9001 4.0 67.1 1.0 C32 A:VXY9001 4.0 55.6 1.0 C31 A:VXY9001 4.2 55.9 1.0 C21 A:VXY9001 4.3 68.9 1.0 H49 A:VXY9001 4.4 77.5 1.0 H55 A:VXY9001 4.4 66.8 1.0 C A:VAL851 4.5 58.7 1.0 CB A:SER854 4.5 59.8 1.0 N A:SER854 4.6 59.5 1.0 C A:SER854 4.6 59.4 1.0 CE A:MET922 4.7 58.7 1.0 CZ2 A:TRP780 4.8 51.5 1.0 CA A:SER854 4.8 59.4 1.0 O33 A:VXY9001 4.9 55.7 1.0 O22 A:VXY9001 4.9 69.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PI3KALPHA Selective Inhibitor Pf-06843195


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 PI3KALPHA Selective Inhibitor Pf-06843195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:74.4 occ:1.00 F27 A:VXY9001 0.0 74.4 1.0 C25 A:VXY9001 1.3 73.8 1.0 H52 A:VXY9001 2.0 88.6 1.0 F26 A:VXY9001 2.1 74.3 1.0 C24 A:VXY9001 2.4 72.2 1.0 O23 A:VXY9001 2.4 70.5 1.0 CE A:MET922 2.9 58.7 1.0 H51 A:VXY9001 3.0 86.7 1.0 H49 A:VXY9001 3.2 77.5 1.0 OG A:SER854 3.2 61.0 1.0 O A:SER854 3.2 59.1 1.0 H54 A:VXY9001 3.2 67.1 1.0 H50 A:VXY9001 3.3 86.7 1.0 C21 A:VXY9001 3.3 68.9 1.0 H56 A:VXY9001 3.4 66.8 1.0 C A:SER854 3.8 59.4 1.0 O22 A:VXY9001 3.9 69.8 1.0 C32 A:VXY9001 4.0 55.6 1.0 H55 A:VXY9001 4.0 66.8 1.0 C31 A:VXY9001 4.0 55.9 1.0 N19 A:VXY9001 4.0 66.1 1.0 C20 A:VXY9001 4.0 64.6 1.0 SD A:MET922 4.1 62.2 1.0 H53 A:VXY9001 4.2 67.1 1.0 CB A:SER854 4.2 59.8 1.0 N A:HIS855 4.4 59.5 1.0 CA A:SER854 4.5 59.4 1.0 H48 A:VXY9001 4.5 77.5 1.0 CA A:HIS855 4.6 60.4 1.0 H42 A:VXY9001 4.6 74.6 1.0 H41 A:VXY9001 4.7 74.6 1.0 O A:VAL851 4.7 58.8 1.0 N A:SER854 4.9 59.5 1.0 CZ3 A:TRP780 5.0 51.1 1.0

H.Cheng, S.T.M.Orr, S.Bailey, A.Brooun, P.Chen, J.G.Deal, Y.L.Deng, M.P.Edwards, G.M.Gallego, N.Grodsky, B.Huang, M.Jalaie, S.Kaiser, R.S.Kania, S.E.Kephart, J.Lafontaine, M.A.Ornelas, M.Pairish, S.Planken, H.Shen, S.Sutton, L.Zehnder, C.D.Almaden, S.Bagrodia, M.D.Falk, H.J.Gukasyan, C.Ho, X.Kang, R.E.Kosa, L.Liu, M.E.Spilker, S.Timofeevski, R.Visswanathan, Z.Wang, F.Meng, S.Ren, L.Shao, F.Xu, J.C.Kath. Structure-Based Drug Design and Synthesis of PI3K Alpha-Selective Inhibitor (Pf-06843195). J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33356246
DOI: 10.1021/ACS.JMEDCHEM.0C01652