Chlorine in PDB 8tsd: Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608

The structure of Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608, PDB code: 8tsd was solved by M.Holliday, Y.Tang, A.Bulku, J.Wilbur, J.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.78 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.902, 121.522, 192.652, 90, 90, 90
R / Rfree (%)	23.9 / 27.7

The structure of Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608 also contains other interesting chemical elements:

Fluorine

(F)

5 atoms

The binding sites of Chlorine atom in the Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608 (pdb code 8tsd). 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 Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608, PDB code: 8tsd:

Chlorine binding site 1 out of 1 in the Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PI3K P85ALPHA/P110ALPHA Bound to Rly-2608 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:175.9 occ:1.00 CL06 A:XUZ1101 0.0 175.9 1.0 C05 A:XUZ1101 1.8 101.8 1.0 H091 A:XUZ1101 2.5 121.0 1.0 C04 A:XUZ1101 2.7 97.3 1.0 C07 A:XUZ1101 2.8 101.8 1.0 H041 A:XUZ1101 2.8 117.3 1.0 C09 A:XUZ1101 3.1 100.4 1.0 O A:GLU1012 3.3 86.9 1.0 HD21 A:LEU1013 3.4 96.6 1.0 HB3 A:ASP1018 3.4 125.7 1.0 O20 A:XUZ1101 3.5 101.4 1.0 HG A:LEU1013 3.5 95.5 1.0 HD23 A:LEU1013 3.5 96.6 1.0 H101 A:XUZ1101 3.7 131.7 1.0 O A:ASP1018 3.7 100.2 1.0 N10 A:XUZ1101 3.8 109.3 1.0 CD2 A:LEU1013 3.8 80.1 1.0 HB3 A:GLU1012 3.9 99.9 1.0 C19 A:XUZ1101 3.9 98.1 1.0 HA A:ILE1019 3.9 113.0 1.0 C03 A:XUZ1101 4.0 92.1 1.0 C08 A:XUZ1101 4.0 92.2 1.0 C A:ASP1018 4.1 98.2 1.0 CG A:LEU1013 4.2 79.2 1.0 CB A:ASP1018 4.2 104.4 1.0 HB2 A:ASP1018 4.3 125.7 1.0 H271 A:XUZ1101 4.3 117.3 1.0 C21 A:XUZ1101 4.3 96.6 1.0 C A:GLU1012 4.3 83.2 1.0 HG12 A:ILE1019 4.4 112.6 1.0 C27 A:XUZ1101 4.5 97.4 1.0 C32 A:XUZ1101 4.5 95.9 1.0 HA A:LEU1013 4.5 114.7 1.0 C02 A:XUZ1101 4.6 90.1 1.0 N A:ILE1019 4.6 99.8 1.0 N18 A:XUZ1101 4.7 95.1 1.0 CA A:ILE1019 4.7 93.7 1.0 CB A:GLU1012 4.7 82.8 1.0 HD11 A:LEU1013 4.7 112.7 1.0 HD22 A:LEU1013 4.7 96.6 1.0 CA A:ASP1018 4.7 97.0 1.0 H031 A:XUZ1101 4.7 111.0 1.0 HD1 A:PHE1002 4.8 91.5 1.0 H081 A:XUZ1101 4.8 111.1 1.0 HB2 A:GLU1012 4.9 99.9 1.0 HE1 A:PHE1002 4.9 92.7 1.0 H181 A:XUZ1101 4.9 114.6 1.0 HG13 A:ILE1019 5.0 112.6 1.0 HA A:ASP1018 5.0 116.8 1.0 CD1 A:PHE1002 5.0 75.9 1.0

A.Varkaris, E.Pazolli, H.Gunaydin, Q.Wang, L.Pierce, A.A.Boezio, L.Dipietro, A.Frost, F.Giordanetto, E.P.Hamilton, K.Harris, M.Holliday, T.L.Hunter, A.Iskandar, Y.Ji, A.Larivee, J.R.Larochelle, A.Lescarbeau, F.Llambi, B.Lormil, M.M.Mader, B.G.Mar, I.Martin, T.H.Mclean, K.Michelsen, Y.Pechersky, E.Puente-Poushnejad, R.Samadani, A.M.Schram, K.Shortsleeves, S.Swaminathan, S.Tajmir, G.Tan, Y.Tang, R.Valverde, B.Wehrenberg, J.Wilbur, B.R.Williams, H.Zeng, W.P.Walters, B.B.Wolf, D.E.Shaw, D.A.Bergstrom, J.Watters, J.S.Fraser, P.D.Fortin, D.R.Kipp. Discovery and Clinical Proof-of-Concept of Rly-2608, A First-in-Class Mutant-Selective Allosteric PI3KA Inhibitor That Decouples Anti-Tumor Activity From Hyperinsulinemia. Cancer Discov 2023.
ISSN: ESSN 2159-8290
PubMed: 37916956
DOI: 10.1158/2159-8290.CD-23-0944