Protein kinases in complex with 1E8 (Ibrutinib)

Total number of genes: 3
Total number of chains: 7
Spatial Dihedral Chains Representative
DFGin BLBplus 1 5P9IA
DFGin BLBtrans 4 5YU9D
DFGout None 1 6YZ4A
None None 1 6YG2A
All chains
Pymol session(ver 2.3) Pymol script
All chains - renumbered by
Uniprot PDB Alignment
Database table as tsv
Group Gene UniprotID Protein PDB Resolu Activity Label Spatial Label Dihedral Label Chelix-SaltBridge ActLoopNT-ActLoopCT Ligand Type
STE MAP2K7 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 6YZ4A 1.7 Inactive DFGout None in-out out-out 1E8 Allosteric
STE MAP2K7 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 6YG2A 2.0 Inactive None None in-out out-none 1E8 8E8 Allosteric Type1.5_Front
TYR BTK BTK_HUMAN Tyrosine-protein kinase BTK 5P9IA 1.11 Inactive DFGin BLBplus out-out out-out 1E8 Type1.5_Back
TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9A 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9B 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9C 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9D 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1

Protein kinases in complex with 1E8

Total number of genes: 6
Total number of chains: 13
Spatial Dihedral Chains Representative
DFGin BLAplus 4 6L8LA
DFGin ABAminus 1 4RZ7A
DFGin BLBplus 1 5P9IA
DFGin BLBtrans 4 5YU9D
DFGout None 1 6YZ4A
None None 2 4IFGA
All chains
Pymol session(ver 2.3) Pymol script
All chains - renumbered by
Uniprot PDB Alignment
Database table as tsv
Organism Group Gene UniprotID Protein PDB Resolu Activity Label Spatial Label Dihedral Label Chelix-SaltBridge ActLoopNT-ActLoopCT Ligand Type
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LA 2.888 Inactive DFGin BLAplus out-out out-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LB 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LC 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LD 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Homo sapiens STE MAP2K7 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 6YZ4A 1.7 Inactive DFGout None in-out out-out 1E8 Allosteric
Homo sapiens STE MAP2K7 MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 6YG2A 2.0 Inactive None None in-out out-none 1E8 8E8 Allosteric Type1.5_Front
Homo sapiens TYR BTK BTK_HUMAN Tyrosine-protein kinase BTK 5P9IA 1.11 Inactive DFGin BLBplus out-out out-out 1E8 Type1.5_Back
Homo sapiens TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9A 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
Homo sapiens TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9B 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
Homo sapiens TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9C 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
Homo sapiens TYR EGFR EGFR_HUMAN Epidermal growth factor receptor 5YU9D 1.95 Inactive DFGin BLBtrans out-out out-out 1E8 Type1
Plasmodium vivax AGC PKG KGP_PLAVS cGMP-dependent protein kinase 4RZ7A 2.351 Inactive DFGin ABAminus out-out in-in 1E8 Type1
Toxoplasma gondii CAMK CDPK1 Q9BJF5_TOXGO non-specific serine/threonine protein kinase 4IFGA 2.11 Inactive None None out-out out-out 1E8 Type1

Protein kinases in complex with 1E8

Total number of genes: 3
Total number of chains: 6
Spatial Dihedral Chains Representative
DFGin BLAplus 4 6L8LA
DFGin ABAminus 1 4RZ7A
None None 1 4IFGA
All chains
Pymol session(ver 2.3) Pymol script
All chains - renumbered by
Uniprot PDB Alignment
Database table as tsv

Organism Group Gene UniprotID Protein PDB Resolu Activity Label Spatial Label Dihedral Label Chelix-SaltBridge ActLoopNT-ActLoopCT Ligand Type
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LA 2.888 Inactive DFGin BLAplus out-out out-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LB 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LC 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Gallus gallus TYR SRC SRC_CHICK Proto-oncogene tyrosine-protein kinase Src 6L8LD 2.888 Inactive DFGin BLAplus out-out none-out 1E8 Type1
Plasmodium vivax AGC PKG KGP_PLAVS cGMP-dependent protein kinase 4RZ7A 2.351 Inactive DFGin ABAminus out-out in-in 1E8 Type1
Toxoplasma gondii CAMK CDPK1 Q9BJF5_TOXGO non-specific serine/threonine protein kinase 4IFGA 2.11 Inactive None None out-out out-out 1E8 Type1