Fluorine in PDB 7r9n: Crystal Structure of HPK1 in Complex with GNE1858

All present enzymatic activity of Crystal Structure of HPK1 in Complex with GNE1858:
2.7.11.1;

The structure of Crystal Structure of HPK1 in Complex with GNE1858, PDB code: 7r9n 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)	27.50 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	52.006, 57.963, 61.562, 70.36, 66.43, 68.57
R / Rfree (%)	16.6 / 19.1

The binding sites of Fluorine atom in the Crystal Structure of HPK1 in Complex with GNE1858 (pdb code 7r9n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of HPK1 in Complex with GNE1858, PDB code: 7r9n:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of HPK1 in Complex with GNE1858


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 GNE1858 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.2 occ:1.00 F25 A:F97301 0.0 26.2 1.0 C23 A:F97301 1.4 18.7 1.0 F26 A:F97301 2.3 18.4 1.0 C24 A:F97301 2.4 14.2 1.0 C22 A:F97301 2.4 19.6 1.0 OH A:TYR28 3.1 49.5 1.0 N20 A:F97301 3.5 12.3 1.0 CG2 A:VAL31 3.5 16.2 1.0 CZ A:TYR28 3.6 51.2 1.0 C21 A:F97301 3.6 16.2 1.0 O1 A:EDO302 3.7 27.4 1.0 CE1 A:TYR28 3.8 46.6 1.0 CB A:VAL31 4.1 12.1 1.0 CE2 A:TYR28 4.5 53.4 1.0 O2 A:EDO302 4.6 22.6 1.0 C1 A:EDO302 4.6 20.0 1.0 C18 A:F97301 4.7 12.4 1.0 C2 A:EDO302 4.8 20.3 1.0 CD1 A:TYR28 4.8 51.8 1.0 C2 A:F97301 4.9 14.2 1.0 CG1 A:VAL31 4.9 15.9 1.0 CA A:GLY24 5.0 20.6 1.0 C A:GLY24 5.0 25.4 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of HPK1 in Complex with GNE1858


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 GNE1858 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:18.4 occ:1.00 F26 A:F97301 0.0 18.4 1.0 C23 A:F97301 1.4 18.7 1.0 F25 A:F97301 2.3 26.2 1.0 C22 A:F97301 2.4 19.6 1.0 C24 A:F97301 2.4 14.2 1.0 C21 A:F97301 2.8 16.2 1.0 N20 A:F97301 3.0 12.3 1.0 N A:GLY24 3.1 17.4 1.0 CA A:GLY24 3.2 20.6 1.0 C A:LEU23 3.3 17.9 1.0 CB A:VAL31 3.4 12.1 1.0 C A:GLY24 3.6 25.4 1.0 CB A:LEU23 3.6 12.6 1.0 O A:LEU23 3.6 19.2 1.0 CG2 A:VAL31 3.7 16.2 1.0 O A:GLY24 3.8 17.6 1.0 OH A:TYR28 3.9 49.5 1.0 CA A:LEU23 4.1 13.8 1.0 C18 A:F97301 4.2 12.4 1.0 N A:GLY25 4.3 27.1 1.0 O A:VAL31 4.3 14.8 1.0 CG1 A:VAL31 4.4 15.9 1.0 CA A:VAL31 4.4 13.8 1.0 N A:VAL31 4.4 14.2 1.0 O A:HOH504 4.7 28.9 1.0 N19 A:F97301 4.8 10.4 1.0 C A:VAL31 4.8 14.8 1.0 CZ A:TYR28 4.8 51.2 1.0 N A:LEU23 4.8 15.2 1.0 CE1 A:TYR28 4.8 46.6 1.0 CG A:LEU23 4.9 14.9 1.0 N17 A:F97301 5.0 13.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of HPK1 in Complex with GNE1858


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 HPK1 in Complex with GNE1858 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:31.4 occ:1.00 F25 B:F97301 0.0 31.4 1.0 C23 B:F97301 1.4 25.2 1.0 F26 B:F97301 2.3 23.6 1.0 C24 B:F97301 2.4 18.7 1.0 C22 B:F97301 2.5 22.1 1.0 O B:HOH737 3.0 30.6 1.0 N20 B:F97301 3.5 17.2 1.0 OH B:TYR28 3.6 57.9 1.0 C21 B:F97301 3.7 23.1 1.0 O B:HOH534 3.7 40.5 1.0 CG2 B:VAL31 3.8 21.8 1.0 O B:HOH727 4.1 23.1 1.0 CB B:VAL31 4.3 25.2 1.0 C2 B:F97301 4.5 15.4 1.0 C1 B:F97301 4.5 20.4 1.0 CG1 B:VAL31 4.7 20.8 1.0 C18 B:F97301 4.7 17.8 1.0 CZ B:TYR28 4.9 61.9 1.0 O B:HOH494 5.0 22.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of HPK1 in Complex with GNE1858


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of HPK1 in Complex with GNE1858 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:23.6 occ:1.00 F26 B:F97301 0.0 23.6 1.0 C23 B:F97301 1.4 25.2 1.0 F25 B:F97301 2.3 31.4 1.0 C22 B:F97301 2.4 22.1 1.0 C24 B:F97301 2.4 18.7 1.0 N20 B:F97301 2.9 17.2 1.0 C21 B:F97301 3.1 23.1 1.0 N B:GLY24 3.2 29.3 1.0 CA B:GLY24 3.3 27.4 1.0 C B:LEU23 3.4 27.4 1.0 CB B:VAL31 3.5 25.2 1.0 O B:LEU23 3.5 27.4 1.0 CB B:LEU23 3.6 21.5 1.0 C B:GLY24 3.7 34.3 1.0 CG2 B:VAL31 3.8 21.8 1.0 CG1 B:VAL31 4.1 20.8 1.0 CA B:LEU23 4.1 20.8 1.0 C18 B:F97301 4.1 17.8 1.0 O B:HOH534 4.2 40.5 1.0 N B:GLY25 4.2 37.7 1.0 O B:GLY24 4.2 30.8 1.0 OH B:TYR28 4.6 57.9 1.0 CA B:VAL31 4.7 20.3 1.0 O B:VAL31 4.7 22.4 1.0 N19 B:F97301 4.7 14.0 1.0 CG B:LEU23 4.9 23.3 1.0 N B:VAL31 4.9 23.7 1.0 N B:LEU23 5.0 26.7 1.0 CA B:GLY25 5.0 49.1 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