Fig 2: Total energy contribution comparison of HPK1 inhibitors binding to key residues.

Fig 3: Polar energy contribution (A) and non-polar energy contribution (B) comparison of HPK1 inhibitors binding to key residues.

Fig 4: 2D model diagram of HPK1 with (A) sunitinib and (C) compound M074-2865 and the 3D binding mode of HPK1 with (B) sunitinib and (D) M074-2865. The inhibitors are shown as green sticks, and the key residues of HPK1 kinase binding to inhibitors are shown as cyan sticks. The hydrogen bond between HPK1 kinase and inhibitors is shown as a red dash.

Fig 5: (A) RMSD of the backbone atoms of HPK1 kinase, the backbone atoms of HPK1 kinase pocket, and the heavy atoms of sunitinib. (B) RMSD of the backbone atoms of HPK1 kinase, the backbone atoms of HPK1 kinase pocket, and the heavy atoms of compound M074-2865. (C) RMSF values of HPK1 residue backbone atoms. (D) Mass-weighted radius of gyration.