Ligand: 1E8 (Ibrutinib)

Total number of chains: 7
Active chains: 0
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBtrans 4 57.1% 5YU9D
DFGin BLBplus 1 14.3% 5P9IA
DFGout None 1 14.3% 6YZ4A
None None 1 14.3% 6YG2A
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein
STE MAP2K7 MP2K7_HUMAN 6YZ4A 1.7 Inactive DFGout‑None in-na out-out nonTYR APEdihe_aaoai APEdist_nnno 1E8 Allosteric 101 - 404 0 None None Dual specificity mitogen-activated protein kinase kinase 7
STE MAP2K7 MP2K7_HUMAN 6YG2A 2.0 Inactive None‑None in-na out-none nonTYR APEdihe_aanai APEdist_nnnn 1E8, 8E8 Allosteric, Type1.5_Front 102 - 404 0 None None Dual specificity mitogen-activated protein kinase kinase 7
TYR BTK BTK_HUMAN 5P9IA 1.11 Inactive DFGin‑BLBplus out-out out-out TYR APEdihe_oiiai APEdist_aaao 1E8 Type1.5_Back 389 - 659 0 None None Tyrosine-protein kinase BTK
TYR EGFR EGFR_HUMAN 5YU9A 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_niiai APEdist_aaao 1E8 Type1 700 - 1017 0 None T790M Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9B 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 699 - 1011 0 None T790M Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9C 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_niiai APEdist_aaao 1E8 Type1 697 - 1021 0 None T790M Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9D 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 700 - 1012 0 None T790M Epidermal growth factor receptor

Ligand: 1E8 (Ibrutinib)

Total number of chains: 13
Active chains: 0
Total number of genes: 6
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAplus 4 30.8% 6L8LA
DFGin BLBtrans 4 30.8% 5YU9D
None None 2 15.4% 4IFGA
DFGin ABAminus 1 7.7% 4RZ7A
DFGin BLBplus 1 7.7% 5P9IA
DFGout None 1 7.7% 6YZ4A
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism
TYR SRC SRC_CHICK 6L8LA 2.888 Inactive DFGin‑BLAplus out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 261 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LB 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 263 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LC 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 261 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LD 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 262 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
STE MAP2K7 MP2K7_HUMAN 6YZ4A 1.7 Inactive DFGout‑None in-na out-out nonTYR APEdihe_aaoai APEdist_nnno 1E8 Allosteric 101 - 404 0 None None Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens
STE MAP2K7 MP2K7_HUMAN 6YG2A 2.0 Inactive None‑None in-na out-none nonTYR APEdihe_aanai APEdist_nnnn 1E8, 8E8 Allosteric, Type1.5_Front 102 - 404 0 None None Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens
TYR BTK BTK_HUMAN 5P9IA 1.11 Inactive DFGin‑BLBplus out-out out-out TYR APEdihe_oiiai APEdist_aaao 1E8 Type1.5_Back 389 - 659 0 None None Tyrosine-protein kinase BTK Homo sapiens
TYR EGFR EGFR_HUMAN 5YU9A 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_niiai APEdist_aaao 1E8 Type1 700 - 1017 0 None T790M Epidermal growth factor receptor Homo sapiens
TYR EGFR EGFR_HUMAN 5YU9B 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 699 - 1011 0 None T790M Epidermal growth factor receptor Homo sapiens
TYR EGFR EGFR_HUMAN 5YU9C 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_niiai APEdist_aaao 1E8 Type1 697 - 1021 0 None T790M Epidermal growth factor receptor Homo sapiens
TYR EGFR EGFR_HUMAN 5YU9D 1.95 Inactive DFGin‑BLBtrans out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 700 - 1012 0 None T790M Epidermal growth factor receptor Homo sapiens
AGC PKG KGP_PLAVS 4RZ7A 2.351 Inactive DFGin‑ABAminus out-out in-in nonTYR APEdihe_aaiii APEdist_iiii 1E8 Type1 1 - 815 0 None None cGMP-dependent protein kinase Plasmodium vivax
CAMK CDPK1 Q9BJF5_TOXGO 4IFGA 2.11 Inactive None‑None out-out out-out nonTYR APEdihe_aaooi APEdist_iooo 1E8 Type1 44 - 507 0 None None non-specific serine/threonine protein kinase Toxoplasma gondii

Ligand: 1E8 (Ibrutinib)

Total number of chains: 6
Active chains: 0
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAplus 4 66.7% 6L8LA
DFGin ABAminus 1 16.7% 4RZ7A
None None 1 16.7% 4IFGA
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
Download database table as tsv Go to Advanced Page
Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism
TYR SRC SRC_CHICK 6L8LA 2.888 Inactive DFGin‑BLAplus out-out out-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 261 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LB 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 263 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LC 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 261 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
TYR SRC SRC_CHICK 6L8LD 2.888 Inactive DFGin‑BLAplus out-out none-out TYR APEdihe_nniai APEdist_aaao 1E8 Type1 262 - 533 0 None None Proto-oncogene tyrosine-protein kinase Src Gallus gallus
AGC PKG KGP_PLAVS 4RZ7A 2.351 Inactive DFGin‑ABAminus out-out in-in nonTYR APEdihe_aaiii APEdist_iiii 1E8 Type1 1 - 815 0 None None cGMP-dependent protein kinase Plasmodium vivax
CAMK CDPK1 Q9BJF5_TOXGO 4IFGA 2.11 Inactive None‑None out-out out-out nonTYR APEdihe_aaooi APEdist_iooo 1E8 Type1 44 - 507 0 None None non-specific serine/threonine protein kinase Toxoplasma gondii