Ligand: HKI (Neratinib, Nerlynx)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 1 33.3% 3W2QA
DFGin BLBplus 1 33.3% 2JIVB
DFGin None 1 33.3% 2JIVA

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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein
TYR EGFR EGFR_HUMAN 3W2QA 2.2 Inactive DFGin‑BLAminus out-out in-in TYR APEdihe_iiiai APEdist_aaai HKI Type1.5_Front 698 - 1017 0 None T790M,L858R Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 2JIVB 3.5 Inactive DFGin‑BLBplus out-out out-out TYR APEdihe_ooiai APEdist_aaao HKI Type1.5_Back 699 - 982 0 None T790M Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 2JIVA 3.5 Inactive DFGin‑None out-out out-none TYR APEdihe_niiai APEdist_aaai HKI Type1.5_Back 700 - 984 0 None T790M Epidermal growth factor receptor

Ligand: HKI (Neratinib, Nerlynx)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 1 33.3% 3W2QA
DFGin BLBplus 1 33.3% 2JIVB
DFGin None 1 33.3% 2JIVA

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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism
TYR EGFR EGFR_HUMAN 3W2QA 2.2 Inactive DFGin‑BLAminus out-out in-in TYR APEdihe_iiiai APEdist_aaai HKI Type1.5_Front 698 - 1017 0 None T790M,L858R Epidermal growth factor receptor Homo sapiens
TYR EGFR EGFR_HUMAN 2JIVB 3.5 Inactive DFGin‑BLBplus out-out out-out TYR APEdihe_ooiai APEdist_aaao HKI Type1.5_Back 699 - 982 0 None T790M Epidermal growth factor receptor Homo sapiens
TYR EGFR EGFR_HUMAN 2JIVA 3.5 Inactive DFGin‑None out-out out-none TYR APEdihe_niiai APEdist_aaai HKI Type1.5_Back 700 - 984 0 None T790M Epidermal growth factor receptor Homo sapiens

Ligand: HKI (Neratinib, Nerlynx)

Total number of chains: 0
Active chains: 0
Total number of genes: 0
Spatial label Dihedral label Number of Chains Percent Representative

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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism