Fluorine in PDB 6xrm: Crystal Structure of Human PI3K-Gamma in Complex with Compound 4

All present enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with Compound 4:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of Human PI3K-Gamma in Complex with Compound 4, PDB code: 6xrm was solved by N.P.Walker, J.L.Jeffrey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	106.25 / 2.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.711, 68.649, 106.718, 90.00, 95.38, 90.00
R / Rfree (%)	24.1 / 30.5

The binding sites of Fluorine atom in the Crystal Structure of Human PI3K-Gamma in Complex with Compound 4 (pdb code 6xrm). 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 Human PI3K-Gamma in Complex with Compound 4, PDB code: 6xrm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human PI3K-Gamma in Complex with Compound 4


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 Human PI3K-Gamma in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:73.1 occ:1.00 F1 A:V811101 0.0 73.1 1.0 C2 A:V811101 1.4 70.7 1.0 F3 A:V811101 2.3 71.9 1.0 F4 A:V811101 2.3 76.1 1.0 C5 A:V811101 2.4 68.6 1.0 C20 A:V811101 3.1 66.6 1.0 O19 A:V811101 3.2 68.2 1.0 C6 A:V811101 3.4 70.4 1.0 C18 A:V811101 3.5 68.2 1.0 H2 A:V811101 3.5 70.4 1.0 HZ1 A:LYS833 3.6 0.1 1.0 HD11 A:ILE963 3.6 0.5 1.0 O A:ILE963 4.0 99.8 1.0 HG3 A:PRO810 4.1 0.0 1.0 HB A:ILE963 4.1 0.7 1.0 C9 A:V811101 4.4 65.8 1.0 HD2 A:LYS833 4.4 0.8 1.0 NZ A:LYS833 4.5 0.9 1.0 CD1 A:ILE963 4.6 0.8 1.0 HG13 A:ILE963 4.6 0.0 1.0 C7 A:V811101 4.6 70.6 1.0 HE3 A:LYS833 4.7 0.5 1.0 N11 A:V811101 4.8 67.6 1.0 HZ2 A:LYS833 4.8 0.8 1.0 HD22 A:ASN951 4.8 0.5 1.0 CG1 A:ILE963 4.9 0.3 1.0 CB A:ILE963 4.9 0.8 1.0 HD12 A:ILE963 4.9 0.1 1.0 HB2 A:ASP964 5.0 0.4 1.0 C8 A:V811101 5.0 67.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human PI3K-Gamma in Complex with Compound 4


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 Human PI3K-Gamma in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:71.9 occ:1.00 F3 A:V811101 0.0 71.9 1.0 C2 A:V811101 1.4 70.7 1.0 F4 A:V811101 2.2 76.1 1.0 F1 A:V811101 2.3 73.1 1.0 C5 A:V811101 2.4 68.6 1.0 HD2 A:LYS833 2.4 0.8 1.0 O19 A:V811101 2.8 68.2 1.0 C20 A:V811101 2.9 66.6 1.0 HZ1 A:LYS833 3.1 0.1 1.0 C18 A:V811101 3.2 68.2 1.0 CD A:LYS833 3.3 0.7 1.0 HG3 A:PRO810 3.4 0.0 1.0 HE3 A:LYS833 3.5 0.5 1.0 C6 A:V811101 3.5 70.4 1.0 HB2 A:LYS833 3.6 0.9 1.0 CE A:LYS833 3.7 0.6 1.0 HD11 A:ILE879 3.8 99.6 1.0 H2 A:V811101 3.8 70.4 1.0 NZ A:LYS833 3.8 0.9 1.0 HB3 A:PRO810 3.9 0.1 1.0 HD13 A:ILE879 3.9 96.8 1.0 HD3 A:LYS833 4.0 0.3 1.0 HG3 A:LYS833 4.0 1.0 1.0 HD12 A:ILE879 4.0 97.4 1.0 HG22 A:ILE831 4.0 0.1 1.0 CG A:LYS833 4.1 0.8 1.0 CD1 A:ILE879 4.1 97.3 1.0 CG A:PRO810 4.3 0.4 1.0 C9 A:V811101 4.3 65.8 1.0 CB A:LYS833 4.3 0.2 1.0 HZ3 A:LYS833 4.4 0.4 1.0 CB A:PRO810 4.4 1.0 1.0 HZ2 A:LYS833 4.4 0.8 1.0 N11 A:V811101 4.5 67.6 1.0 HG21 A:ILE831 4.6 100.0 1.0 HB2 A:PRO810 4.6 0.1 1.0 H12 A:V811101 4.7 79.2 1.0 HE2 A:LYS833 4.7 0.8 1.0 C7 A:V811101 4.7 70.6 1.0 HG2 A:PRO810 4.7 0.0 1.0 CG2 A:ILE831 4.7 0.6 1.0 HA A:LYS833 4.8 0.2 1.0 HB3 A:LYS833 5.0 0.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human PI3K-Gamma in Complex with Compound 4


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 Human PI3K-Gamma in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:76.1 occ:1.00 F4 A:V811101 0.0 76.1 1.0 C2 A:V811101 1.4 70.7 1.0 F3 A:V811101 2.2 71.9 1.0 F1 A:V811101 2.3 73.1 1.0 H2 A:V811101 2.4 70.4 1.0 C5 A:V811101 2.5 68.6 1.0 HG3 A:PRO810 2.7 0.0 1.0 C6 A:V811101 2.8 70.4 1.0 HG22 A:ILE831 3.2 0.1 1.0 CG A:PRO810 3.5 0.4 1.0 HG2 A:PRO810 3.5 0.0 1.0 HD13 A:ILE831 3.7 0.1 1.0 C20 A:V811101 3.8 66.6 1.0 CG2 A:ILE831 4.1 0.6 1.0 HB2 A:PRO810 4.1 0.1 1.0 HB3 A:PRO810 4.1 0.1 1.0 CB A:PRO810 4.1 1.0 1.0 C7 A:V811101 4.2 70.6 1.0 SD A:MET804 4.2 0.8 1.0 HD11 A:ILE963 4.3 0.5 1.0 HG21 A:ILE831 4.3 100.0 1.0 HD11 A:ILE831 4.3 97.3 1.0 HG23 A:ILE831 4.4 0.8 1.0 CD1 A:ILE831 4.4 0.2 1.0 O19 A:V811101 4.6 68.2 1.0 HD2 A:LYS833 4.6 0.8 1.0 C18 A:V811101 4.7 68.2 1.0 H21 A:V811101 4.7 99.3 1.0 CD A:PRO810 4.7 0.6 1.0 HD11 A:ILE879 4.7 99.6 1.0 HD3 A:PRO810 4.7 0.3 1.0 HE2 A:MET804 4.8 0.2 1.0 H18 A:V811101 4.8 97.0 1.0 C9 A:V811101 4.9 65.8 1.0 HD13 A:ILE879 4.9 96.8 1.0 HB A:ILE963 5.0 0.7 1.0 N30 A:V811101 5.0 76.2 1.0

S.L.Drew, R.Thomas-Tran, J.W.Beatty, J.Fournier, K.V.Lawson, D.H.Miles, G.Mata, E.U.Sharif, X.Yan, A.K.Mailyan, E.Ginn, J.Chen, K.Wong, D.Soni, P.Dhanota, P.Y.Chen, S.G.Shaqfeh, C.Meleza, A.T.Pham, A.Chen, X.Zhao, J.Banuelos, L.Jin, U.Schindler, M.J.Walters, S.W.Young, N.P.Walker, M.R.Leleti, J.P.Powers, J.L.Jeffrey. Discovery of Potent and Selective PI3K Gamma Inhibitors. J.Med.Chem. V. 63 11235 2020.
ISSN: ISSN 0022-2623
PubMed: 32865410
DOI: 10.1021/ACS.JMEDCHEM.0C01203