Chlorine in PDB 8v8i: PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5).

The structure of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5)., PDB code: 8v8i was solved by R.J.Gunn, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 3.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.56, 124.07, 166.47, 90, 93.57, 90
R / Rfree (%)	27.7 / 31

The binding sites of Chlorine atom in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5). (pdb code 8v8i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5)., PDB code: 8v8i:

Chlorine binding site 1 out of 1 in the PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PI3KA H1047R Co-Crystal Structure with Inhibitor in Cryptic Pocket (Compound 5). within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:69.0 occ:1.00 OD1 C:ASN714 3.5 60.6 1.0 CD C:LYS711 3.6 61.5 1.0 NH1 C:ARG38 3.9 75.0 1.0 CD2 C:PHE744 4.1 59.9 1.0 O C:LYS711 4.1 60.9 1.0 OE2 C:GLU9 4.1 75.2 1.0 CD2 C:LEU15 4.3 68.8 1.0 CA C:LYS711 4.4 60.9 1.0 CB C:LYS711 4.4 61.1 1.0 NZ C:LYS711 4.5 61.8 1.0 CG C:ASN714 4.5 59.9 1.0 CG C:LYS711 4.6 61.2 1.0 CE C:LYS711 4.6 61.7 1.0 CE2 C:PHE744 4.6 60.1 1.0 CB C:ASN714 4.7 59.1 1.0 OE1 C:GLN738 4.7 78.8 1.0 C C:LYS711 4.8 60.1 1.0 OD2 C:ASP743 4.8 70.5 1.0 N C:LEU715 5.0 58.3 1.0

J.M.Ketcham, S.J.Harwood, R.Aranda, A.N.Aloiau, B.M.Bobek, D.M.Briere, A.C.Burns, K.C.Haatveit, A.Calinisan, J.Clarine, A.Elliott, L.D.Engstrom, R.J.Gunn, A.Ivetac, B.Jones, J.Kuehler, J.D.Lawson, N.Nguyen, C.Parker, K.E.Pearson, L.Rahbaek, B.Saechao, X.Wang, A.Waters, L.Waters, A.H.Watkins, P.Olson, C.R.Smith, J.G.Christensen, M.A.Marx. Discovery of Pyridopyrimidinones That Selectively Inhibit the H1047R PI3K Alpha Mutant Protein J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.4C00078