Fluorine in PDB 7r9t: Crystal Structure of HPK1 in Complex with Compound 17

All present enzymatic activity of Crystal Structure of HPK1 in Complex with Compound 17:
2.7.11.1;

The structure of Crystal Structure of HPK1 in Complex with Compound 17, PDB code: 7r9t was solved by P.Wu, I.Lehoux, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.03 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	52.257, 58.272, 61.677, 69.91, 66.21, 68.21
R / Rfree (%)	19.8 / 22.9

The structure of Crystal Structure of HPK1 in Complex with Compound 17 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of HPK1 in Complex with Compound 17 (pdb code 7r9t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of HPK1 in Complex with Compound 17, PDB code: 7r9t:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of HPK1 in Complex with Compound 17


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 HPK1 in Complex with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:18.3 occ:1.00 F12 A:2TR301 0.0 18.3 1.0 C11 A:2TR301 1.3 18.2 1.0 C6 A:2TR301 2.4 18.4 1.0 C10 A:2TR301 2.4 17.5 1.0 C4 A:2TR301 2.8 19.5 1.0 C13 A:2TR301 2.9 19.1 1.0 C14 A:2TR301 3.0 18.9 1.0 N2 A:2TR301 3.2 19.0 1.0 CD1 A:LEU23 3.2 18.7 1.0 C3 A:2TR301 3.2 18.2 1.0 CD2 A:LEU23 3.3 19.9 1.0 CB A:LEU23 3.3 18.6 1.0 CG A:LEU23 3.4 19.0 1.0 O5 A:2TR301 3.6 17.7 1.0 CE1 A:PHE93 3.6 18.9 1.0 C7 A:2TR301 3.6 19.9 1.0 C9 A:2TR301 3.7 18.9 1.0 C18 A:2TR301 4.0 20.1 1.0 N15 A:2TR301 4.1 18.6 1.0 O A:CYS94 4.1 14.9 1.0 C8 A:2TR301 4.1 19.2 1.0 CD1 A:PHE93 4.3 17.8 1.0 C1 A:2TR301 4.3 18.9 1.0 CA A:LEU23 4.5 20.0 1.0 CZ A:PHE93 4.6 20.6 1.0 N A:GLY24 4.7 18.9 1.0 N28 A:2TR301 4.8 20.0 1.0 CL19 A:2TR301 4.9 39.3 1.0 CA A:GLY97 4.9 17.6 1.0 C17 A:2TR301 4.9 19.5 1.0 C A:LEU23 4.9 19.6 1.0 C16 A:2TR301 4.9 19.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of HPK1 in Complex with Compound 17


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 HPK1 in Complex with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:22.1 occ:1.00 F12 B:2TR301 0.0 22.1 1.0 C11 B:2TR301 1.4 23.1 1.0 C6 B:2TR301 2.4 23.6 1.0 C10 B:2TR301 2.4 22.3 1.0 C4 B:2TR301 2.8 23.9 1.0 C13 B:2TR301 2.9 24.4 1.0 C14 B:2TR301 3.0 24.3 1.0 CD1 B:LEU23 3.1 28.8 1.0 N2 B:2TR301 3.2 23.6 1.0 CB B:LEU23 3.2 28.7 1.0 C3 B:2TR301 3.2 20.8 1.0 CD2 B:LEU23 3.3 26.4 1.0 CG B:LEU23 3.4 28.9 1.0 CE1 B:PHE93 3.5 24.5 1.0 O5 B:2TR301 3.6 23.3 1.0 C9 B:2TR301 3.7 22.8 1.0 C7 B:2TR301 3.7 21.8 1.0 C18 B:2TR301 4.1 26.4 1.0 C8 B:2TR301 4.1 22.2 1.0 N15 B:2TR301 4.1 24.1 1.0 O B:CYS94 4.1 21.2 1.0 CD1 B:PHE93 4.3 24.9 1.0 CZ B:PHE93 4.3 25.0 1.0 C1 B:2TR301 4.3 23.2 1.0 CA B:LEU23 4.5 29.0 1.0 N B:GLY24 4.7 27.1 1.0 N28 B:2TR301 4.8 21.1 1.0 C B:LEU23 4.9 28.0 1.0 CL19 B:2TR301 4.9 31.5 1.0 C17 B:2TR301 5.0 26.6 1.0 C16 B:2TR301 5.0 26.1 1.0

B.K.Chan, E.Seward, M.Lainchbury, T.F.Brewer, L.An, T.Blench, M.W.Cartwright, G.K.Y.Chan, E.F.Choo, J.Drummond, R.L.Elliott, E.Gancia, L.Gazzard, B.Hu, G.E.Jones, X.Luo, A.Madin, S.Malhotra, J.G.Moffat, J.Pang, L.Salphati, C.J.Sneeringer, C.E.Stivala, B.Wei, W.Wang, P.Wu, T.P.Heffron. Discovery of Spiro-Azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1) Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00473