Fluorine in PDB 7l26: HPK1 in Complex with Compound 38

All present enzymatic activity of HPK1 in Complex with Compound 38:
2.7.11.1;

The structure of HPK1 in Complex with Compound 38, PDB code: 7l26 was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	98.95 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.138, 58.168, 98.955, 89.84, 90.13, 97.6
R / Rfree (%)	26.2 / 29.8

The binding sites of Fluorine atom in the HPK1 in Complex with Compound 38 (pdb code 7l26). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the HPK1 in Complex with Compound 38, PDB code: 7l26:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the HPK1 in Complex with Compound 38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HPK1 in Complex with Compound 38 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:104.9 occ:1.00 F31 A:XHM301 0.0 104.9 1.0 C30 A:XHM301 1.3 81.8 1.0 C29 A:XHM301 2.4 104.0 1.0 C25 A:XHM301 2.4 82.4 1.0 C1 A:XHM301 2.8 54.7 1.0 CG2 A:VAL31 3.1 81.9 1.0 CG A:LYS46 3.3 68.8 1.0 C2 A:XHM301 3.3 45.3 1.0 CD A:LYS46 3.3 69.2 1.0 CB A:LYS46 3.4 67.2 1.0 C23 A:XHM301 3.4 41.1 1.0 CG1 A:VAL31 3.4 77.3 1.0 C28 A:XHM301 3.6 99.5 1.0 C6 A:XHM301 3.7 47.2 1.0 C26 A:XHM301 3.7 88.6 1.0 CB A:VAL31 3.9 80.4 1.0 N24 A:XHM301 3.9 40.0 1.0 C27 A:XHM301 4.1 92.6 1.0 CE A:LYS46 4.2 72.0 1.0 CA A:LYS46 4.3 67.6 1.0 C3 A:XHM301 4.4 51.9 1.0 CE A:MET91 4.4 60.6 1.0 C5 A:XHM301 4.7 49.8 1.0 CA A:VAL31 4.9 80.3 1.0 C4 A:XHM301 4.9 43.1 1.0 C32 A:XHM301 4.9 73.4 1.0 N A:LYS46 5.0 66.3 1.0

Fluorine binding site 2 out of 4 in the HPK1 in Complex with Compound 38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HPK1 in Complex with Compound 38 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:75.6 occ:1.00 F31 B:XHM301 0.0 75.6 1.0 C30 B:XHM301 1.4 65.5 1.0 C29 B:XHM301 2.4 74.3 1.0 C25 B:XHM301 2.4 74.0 1.0 C1 B:XHM301 2.8 84.7 1.0 CG2 B:VAL31 3.1 82.9 1.0 CG1 B:VAL31 3.2 77.8 1.0 C2 B:XHM301 3.2 83.6 1.0 C23 B:XHM301 3.4 80.8 1.0 CD B:LYS46 3.5 60.9 1.0 CB B:LYS46 3.5 60.0 1.0 CG B:LYS46 3.5 60.7 1.0 C6 B:XHM301 3.5 83.5 1.0 C28 B:XHM301 3.6 71.3 1.0 C26 B:XHM301 3.7 65.7 1.0 CB B:VAL31 3.7 81.7 1.0 CE B:MET91 3.8 64.8 1.0 N24 B:XHM301 3.9 63.0 1.0 C27 B:XHM301 4.2 59.8 1.0 C3 B:XHM301 4.3 85.1 1.0 CA B:LYS46 4.4 61.2 1.0 CE B:LYS46 4.5 63.2 1.0 C5 B:XHM301 4.5 95.7 1.0 C4 B:XHM301 4.8 92.6 1.0 CA B:VAL31 4.9 83.0 1.0 N B:LYS46 4.9 60.7 1.0 C32 B:XHM301 5.0 58.9 1.0

Fluorine binding site 3 out of 4 in the HPK1 in Complex with Compound 38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of HPK1 in Complex with Compound 38 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:98.3 occ:1.00 F31 C:XHM301 0.0 98.3 1.0 C30 C:XHM301 1.3 83.3 1.0 C29 C:XHM301 2.4 94.2 1.0 C25 C:XHM301 2.4 81.2 1.0 C1 C:XHM301 2.8 58.8 1.0 CG2 C:VAL31 3.1 74.4 1.0 C2 C:XHM301 3.3 46.3 1.0 CG C:LYS46 3.4 67.5 1.0 C23 C:XHM301 3.4 42.3 1.0 CG1 C:VAL31 3.4 69.7 1.0 CD C:LYS46 3.5 66.3 1.0 CB C:LYS46 3.6 67.2 1.0 C6 C:XHM301 3.6 53.1 1.0 C28 C:XHM301 3.6 93.9 1.0 C26 C:XHM301 3.7 84.1 1.0 CB C:VAL31 3.9 73.2 1.0 N24 C:XHM301 3.9 48.0 1.0 C27 C:XHM301 4.1 80.8 1.0 CE C:LYS46 4.2 67.9 1.0 C3 C:XHM301 4.3 45.2 1.0 CA C:LYS46 4.4 67.8 1.0 C5 C:XHM301 4.6 52.9 1.0 C4 C:XHM301 4.9 41.7 1.0 C32 C:XHM301 4.9 69.0 1.0 CA C:VAL31 4.9 72.6 1.0 NZ C:LYS46 5.0 66.6 1.0

Fluorine binding site 4 out of 4 in the HPK1 in Complex with Compound 38


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of HPK1 in Complex with Compound 38 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:77.5 occ:1.00 F31 D:XHM301 0.0 77.5 1.0 C30 D:XHM301 1.4 64.9 1.0 C29 D:XHM301 2.4 67.3 1.0 C25 D:XHM301 2.4 67.7 1.0 C1 D:XHM301 2.8 82.9 1.0 CG2 D:VAL31 3.2 76.7 1.0 C2 D:XHM301 3.2 88.4 1.0 CG1 D:VAL31 3.3 75.1 1.0 C23 D:XHM301 3.4 101.9 1.0 CB D:LYS46 3.4 61.7 1.0 CD D:LYS46 3.5 63.1 1.0 CG D:LYS46 3.5 62.8 1.0 C6 D:XHM301 3.5 90.2 1.0 C28 D:XHM301 3.7 67.6 1.0 C26 D:XHM301 3.7 59.4 1.0 CB D:VAL31 3.9 77.2 1.0 CE D:MET91 3.9 62.5 1.0 N24 D:XHM301 3.9 93.5 1.0 C27 D:XHM301 4.2 61.8 1.0 CA D:LYS46 4.3 62.3 1.0 C3 D:XHM301 4.3 85.6 1.0 C5 D:XHM301 4.5 96.1 1.0 CE D:LYS46 4.7 64.9 1.0 N D:LYS46 4.8 61.9 1.0 C4 D:XHM301 4.8 87.2 1.0 CA D:VAL31 4.9 78.0 1.0 C32 D:XHM301 5.0 51.2 1.0

E.C.Yu, J.L.Methot, X.Fradera, C.A.Lesburg, B.M.Lacey, P.Siliphaivanh, P.Liu, D.M.Smith, Z.Xu, H.Xu, J.R.Miller, M.Bittinger, A.Pasternak. Identification of Potent Reverse Indazole Inhibitors For HPK1 Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00672