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
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
STE MAP2K7 MP2K7_HUMAN 6YZ4A O14733 101 404 419.0 1E8:60514 Allosteric Inactive DFGout 14.5151 13.0633 None -65.33, 150.4 -71.99, -22.54 -69.32, 117.0 179.71, 79.57 76.56, 9.7 in-na in 9.9774 Saltbr-na 5.7683 HRD-in -58.98, -51.27 69.96, 9.38 na-out-out SNCaoo out-out ActLoopNT-out 4.641 ActLoopCT-out nonTYR APEdihe_aaoai APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 162.56 APE8-dihe-out -103.96, 46.58 APE8-rot-na 270.86 APE67-dihe-in -43.13, -49.42 -40.36, -39.46 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 9.5545 None None None XRAY 1.7 0.171 0.206 A 307.0 290.0 14 27 17 10 [[120, 380]] 1.0 6yz4 STE_MAP2K7_HUMAN STE 2.4e-80 275.5 2.0 257.0 256.0 260 261 262 264 266 149 166 170 240 242 241 243.0 304 287 282 281 280 279 278 277 276 197 Dual specificity mitogen-activated protein kinase kinase 7
STE MAP2K7 MP2K7_HUMAN 6YG2A O14733 102 404 419.0 1E8:60513,8E8:60514 Allosteric,Type1.5_Front Inactive None 999.0 999.0 None -141.51, 164.72 -158.89, -8.67 -87.07, 69.85 999.0, 999.0 141.69, -6.89 in-na in 9.9753 Saltbr-na 8.41 HRD-in -58.05, -52.64 72.65, 3.0 na-out-none SNCaon out-none ActLoopNT-out 4.4332 ActLoopCT-none nonTYR APEdihe_aanai APEdist_nnnn APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 999.0 APE8-dihe-none 999.0, 29.92 APE8-rot-na 285.9 APE67-dihe-in -48.65, -40.74 -57.35, -36.07 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None None None XRAY 2.0 0.181 0.23 A 307.0 290.0 13 27 14 13 [[120, 380]] 1.0 6yg2 STE_MAP2K7_HUMAN STE 2.4e-80 275.5 2.0 257.0 256.0 260 261 262 264 266 149 166 170 240 242 241 243.0 304 287 282 281 280 279 278 277 276 197 Dual specificity mitogen-activated protein kinase kinase 7
TYR BTK BTK_HUMAN 5P9IA Q06187 389 659 659.0 1E8:701 Type1.5_Back Inactive DFGin 5.8156 13.143 BLBplus -132.96, 170.25 54.94, 29.06 -65.92, 126.76 36.65, 92.12 73.44, -5.74 out-out out 14.7016 Saltbr-out 15.1827 HRD-in -73.21, -51.74 79.25, -8.77 out-out-out SNCooo out-out ActLoopNT-out 8.1669 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -117.83, 16.54 APE9-dihe-in -74.83, 144.69 APE8-dihe-in -79.03, 64.34 APE8-rot-na 27.14 APE67-dihe-in -70.64, -9.5 -53.48, -42.88 APE12-dist-na 16.9415 APE11-dist-na 18.9306 APE10-dist-na 14.1355 APE9-dist-out 8.8148 None None None XRAY 1.11 0.196 0.211 A 279.0 271.0 0 29 29 0 [[402, 653]] 1.0 5p9i TYR_BTK_HUMAN TYR 6.7e-93 316.7 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK
TYR EGFR EGFR_HUMAN 5YU9A P00533 700 1017 1210.0 1E8:1101 Type1 Inactive DFGin 5.6364 16.9543 BLBtrans -125.21, 170.75 68.2, 24.35 -60.36, 133.88 165.48, 79.68 84.64, -7.33 out-out out 14.1049 Saltbr-out 13.516 HRD-in -68.25, -48.62 80.2, -8.38 out-out-out SNCooo out-out ActLoopNT-out 6.6234 ActLoopCT-out TYR APEdihe_niiai APEdist_aaao APE10-dihe-none 999.0, -1.9 APE9-dihe-in -68.14, 141.09 APE8-dihe-in -83.65, 70.23 APE8-rot-na 33.58 APE67-dihe-in -73.94, -5.17 -61.14, -38.49 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 13.1638 APE9-dist-out 8.3253 T790M None None XRAY 1.95 0.203 0.222 A 331.0 302.0 16 30 18 12 [[712, 970]] 1.0 5yu9 TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9B P00533 699 1011 1210.0 1E8:1101 Type1 Inactive DFGin 5.5783 16.8445 BLBtrans -112.64, 177.79 63.79, 24.69 -63.05, 134.78 163.6, 79.76 84.83, -6.07 out-out out 14.1345 Saltbr-out 14.1009 HRD-in -68.46, -48.55 81.72, -13.78 out-out-out SNCooo out-out ActLoopNT-out 6.5185 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 119.76 APE8-dihe-in -84.19, 72.46 APE8-rot-na 28.56 APE67-dihe-in -69.8, -15.04 -60.51, -37.69 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 8.1855 T790M None None XRAY 1.95 0.203 0.222 B 331.0 295.0 18 30 17 13 [[712, 970]] 1.0 5yu9 TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9C P00533 697 1021 1210.0 1E8:1101 Type1 Inactive DFGin 5.6705 16.6523 BLBtrans -122.9, 169.66 70.91, 24.34 -64.7, 134.43 166.29, 81.69 95.85, -22.56 out-out out 13.8265 Saltbr-out 13.7219 HRD-in -69.25, -50.19 81.18, -12.38 out-out-out SNCooo out-out ActLoopNT-out 6.8046 ActLoopCT-out TYR APEdihe_niiai APEdist_aaao APE10-dihe-none 999.0, 107.02 APE9-dihe-in -132.02, 145.19 APE8-dihe-in -82.44, 66.61 APE8-rot-na 16.92 APE67-dihe-in -75.02, -8.16 -59.33, -36.13 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 12.9924 APE9-dist-out 8.462 T790M None None XRAY 1.95 0.203 0.222 C 331.0 306.0 16 30 18 12 [[712, 970]] 1.0 5yu9 TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9D P00533 700 1012 1210.0 1E8:1101 Type1 Inactive DFGin 5.7103 16.7659 BLBtrans -121.88, 171.32 72.04, 19.53 -55.62, 135.13 163.77, 67.42 83.7, -13.08 out-out out 13.7585 Saltbr-out 13.3609 HRD-in -69.57, -49.84 80.09, -14.78 out-out-out SNCooo out-out ActLoopNT-out 6.5968 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 151.91 APE8-dihe-in -82.51, 73.37 APE8-rot-na 30.07 APE67-dihe-in -70.37, -12.42 -60.68, -39.06 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 8.0273 T790M None None XRAY 1.95 0.203 0.222 D 331.0 300.0 13 30 17 13 [[712, 970]] 1.0 5yu9 TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 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
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Species Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
TYR SRC SRC_CHICK 6L8LA P00523 261 533 533.0 1E8:600 Type1 Inactive DFGin 6.613 12.3935 BLAplus -128.39, 176.74 59.89, 42.57 -81.67, -47.16 26.02, 77.75 -90.78, 59.54 out-out out 13.2808 Saltbr-out 8.9957 HRD-out -112.91, 94.84 -65.96, -12.75 out-out-out SNCooo out-out ActLoopNT-out 10.9047 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 154.93 APE8-dihe-in -66.43, 81.82 APE8-rot-na 23.97 APE67-dihe-in -74.59, -14.4 -67.09, -25.67 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.4391 None None None XRAY 2.888 0.241 0.286 A 286.0 258.0 15 29 15 14 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LB P00523 263 533 533.0 1E8:600 Type1 Inactive DFGin 7.272 12.6473 BLAplus -135.39, 168.8 45.8, 47.25 -72.83, -15.87 33.81, 82.73 -114.1, 102.93 out-out out 13.0396 Saltbr-out 11.7533 HRD-out -115.57, 103.9 -67.67, -21.24 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, -35.26 APE8-dihe-in -86.37, 80.85 APE8-rot-na 32.34 APE67-dihe-in -57.51, -25.11 -78.49, -21.29 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.6048 None None None XRAY 2.888 0.241 0.286 B 286.0 256.0 15 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LC P00523 261 533 533.0 1E8:600 Type1 Inactive DFGin 7.4363 12.6301 BLAplus -123.3, 172.86 47.86, 52.84 -82.66, -35.69 22.03, 80.29 -93.8, 100.14 out-out out 13.774 Saltbr-out 13.9926 HRD-out -110.42, 102.19 -69.26, -16.44 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 155.19 APE8-dihe-in -67.0, 80.81 APE8-rot-na 25.52 APE67-dihe-in -70.64, -14.63 -74.01, -19.95 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.4306 None None None XRAY 2.888 0.241 0.286 C 286.0 258.0 15 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LD P00523 262 533 533.0 1E8:600 Type1 Inactive DFGin 7.4915 12.6849 BLAplus -129.6, 165.69 60.62, 47.62 -85.92, -20.83 32.22, 78.54 -110.16, 41.22 out-out out 13.3483 Saltbr-out 9.9492 HRD-out -113.41, 98.94 -68.83, -17.88 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, -41.96 APE8-dihe-in -78.05, 81.62 APE8-rot-na 30.74 APE67-dihe-in -65.69, -24.37 -78.81, -15.98 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.649 None None None XRAY 2.888 0.241 0.286 D 286.0 256.0 16 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
STE MAP2K7 MP2K7_HUMAN 6YZ4A O14733 101 404 419.0 1E8:60514 Allosteric Inactive DFGout 14.5151 13.0633 None -65.33, 150.4 -71.99, -22.54 -69.32, 117.0 179.71, 79.57 76.56, 9.7 in-na in 9.9774 Saltbr-na 5.7683 HRD-in -58.98, -51.27 69.96, 9.38 na-out-out SNCaoo out-out ActLoopNT-out 4.641 ActLoopCT-out nonTYR APEdihe_aaoai APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 162.56 APE8-dihe-out -103.96, 46.58 APE8-rot-na 270.86 APE67-dihe-in -43.13, -49.42 -40.36, -39.46 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 9.5545 None None None XRAY 1.7 0.171 0.206 A 307.0 290.0 14 27 17 10 [[120, 380]] 1.0 6yz4 Homo sapiens STE_MAP2K7_HUMAN STE 2.4e-80 275.5 2.0 257.0 256.0 260 261 262 264 266 149 166 170 240 242 241 243.0 304 287 282 281 280 279 278 277 276 197 Dual specificity mitogen-activated protein kinase kinase 7
STE MAP2K7 MP2K7_HUMAN 6YG2A O14733 102 404 419.0 1E8:60513,8E8:60514 Allosteric,Type1.5_Front Inactive None 999.0 999.0 None -141.51, 164.72 -158.89, -8.67 -87.07, 69.85 999.0, 999.0 141.69, -6.89 in-na in 9.9753 Saltbr-na 8.41 HRD-in -58.05, -52.64 72.65, 3.0 na-out-none SNCaon out-none ActLoopNT-out 4.4332 ActLoopCT-none nonTYR APEdihe_aanai APEdist_nnnn APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 999.0 APE8-dihe-none 999.0, 29.92 APE8-rot-na 285.9 APE67-dihe-in -48.65, -40.74 -57.35, -36.07 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None None None XRAY 2.0 0.181 0.23 A 307.0 290.0 13 27 14 13 [[120, 380]] 1.0 6yg2 Homo sapiens STE_MAP2K7_HUMAN STE 2.4e-80 275.5 2.0 257.0 256.0 260 261 262 264 266 149 166 170 240 242 241 243.0 304 287 282 281 280 279 278 277 276 197 Dual specificity mitogen-activated protein kinase kinase 7
TYR BTK BTK_HUMAN 5P9IA Q06187 389 659 659.0 1E8:701 Type1.5_Back Inactive DFGin 5.8156 13.143 BLBplus -132.96, 170.25 54.94, 29.06 -65.92, 126.76 36.65, 92.12 73.44, -5.74 out-out out 14.7016 Saltbr-out 15.1827 HRD-in -73.21, -51.74 79.25, -8.77 out-out-out SNCooo out-out ActLoopNT-out 8.1669 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -117.83, 16.54 APE9-dihe-in -74.83, 144.69 APE8-dihe-in -79.03, 64.34 APE8-rot-na 27.14 APE67-dihe-in -70.64, -9.5 -53.48, -42.88 APE12-dist-na 16.9415 APE11-dist-na 18.9306 APE10-dist-na 14.1355 APE9-dist-out 8.8148 None None None XRAY 1.11 0.196 0.211 A 279.0 271.0 0 29 29 0 [[402, 653]] 1.0 5p9i Homo sapiens TYR_BTK_HUMAN TYR 6.7e-93 316.7 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK
TYR EGFR EGFR_HUMAN 5YU9A P00533 700 1017 1210.0 1E8:1101 Type1 Inactive DFGin 5.6364 16.9543 BLBtrans -125.21, 170.75 68.2, 24.35 -60.36, 133.88 165.48, 79.68 84.64, -7.33 out-out out 14.1049 Saltbr-out 13.516 HRD-in -68.25, -48.62 80.2, -8.38 out-out-out SNCooo out-out ActLoopNT-out 6.6234 ActLoopCT-out TYR APEdihe_niiai APEdist_aaao APE10-dihe-none 999.0, -1.9 APE9-dihe-in -68.14, 141.09 APE8-dihe-in -83.65, 70.23 APE8-rot-na 33.58 APE67-dihe-in -73.94, -5.17 -61.14, -38.49 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 13.1638 APE9-dist-out 8.3253 T790M None None XRAY 1.95 0.203 0.222 A 331.0 302.0 16 30 18 12 [[712, 970]] 1.0 5yu9 Homo sapiens TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9B P00533 699 1011 1210.0 1E8:1101 Type1 Inactive DFGin 5.5783 16.8445 BLBtrans -112.64, 177.79 63.79, 24.69 -63.05, 134.78 163.6, 79.76 84.83, -6.07 out-out out 14.1345 Saltbr-out 14.1009 HRD-in -68.46, -48.55 81.72, -13.78 out-out-out SNCooo out-out ActLoopNT-out 6.5185 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 119.76 APE8-dihe-in -84.19, 72.46 APE8-rot-na 28.56 APE67-dihe-in -69.8, -15.04 -60.51, -37.69 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 8.1855 T790M None None XRAY 1.95 0.203 0.222 B 331.0 295.0 18 30 17 13 [[712, 970]] 1.0 5yu9 Homo sapiens TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9C P00533 697 1021 1210.0 1E8:1101 Type1 Inactive DFGin 5.6705 16.6523 BLBtrans -122.9, 169.66 70.91, 24.34 -64.7, 134.43 166.29, 81.69 95.85, -22.56 out-out out 13.8265 Saltbr-out 13.7219 HRD-in -69.25, -50.19 81.18, -12.38 out-out-out SNCooo out-out ActLoopNT-out 6.8046 ActLoopCT-out TYR APEdihe_niiai APEdist_aaao APE10-dihe-none 999.0, 107.02 APE9-dihe-in -132.02, 145.19 APE8-dihe-in -82.44, 66.61 APE8-rot-na 16.92 APE67-dihe-in -75.02, -8.16 -59.33, -36.13 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 12.9924 APE9-dist-out 8.462 T790M None None XRAY 1.95 0.203 0.222 C 331.0 306.0 16 30 18 12 [[712, 970]] 1.0 5yu9 Homo sapiens TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
TYR EGFR EGFR_HUMAN 5YU9D P00533 700 1012 1210.0 1E8:1101 Type1 Inactive DFGin 5.7103 16.7659 BLBtrans -121.88, 171.32 72.04, 19.53 -55.62, 135.13 163.77, 67.42 83.7, -13.08 out-out out 13.7585 Saltbr-out 13.3609 HRD-in -69.57, -49.84 80.09, -14.78 out-out-out SNCooo out-out ActLoopNT-out 6.5968 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 151.91 APE8-dihe-in -82.51, 73.37 APE8-rot-na 30.07 APE67-dihe-in -70.37, -12.42 -60.68, -39.06 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 8.0273 T790M None None XRAY 1.95 0.203 0.222 D 331.0 300.0 13 30 17 13 [[712, 970]] 1.0 5yu9 Homo sapiens TYR_EGFR_HUMAN TYR 8.4e-88 300.1 3.0 259.0 257.0 854 855 856 858 860 745 762 766 834 836 835 837.0 896 884 879 878 877 876 875 874 873 791 Epidermal growth factor receptor
AGC PKG KGP_PLAVS 4RZ7A A5K0N4 1 815 846.0 1E8:60901 Type1 Inactive DFGin 6.2539 14.92 ABAminus -127.99, -26.95 -105.77, 109.19 -105.96, 15.72 281.24, 84.16 -49.79, -42.31 out-out out 11.0217 Saltbr-out 4.8069 HRD-in -73.51, -51.78 72.97, -5.78 out-in-in SNCoii in-in ActLoopNT-in 2.7621 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -143.06, 145.02 APE9-dihe-na 136.49, -173.52 APE8-dihe-in -105.27, 116.97 APE8-rot-in 303.55 APE67-dihe-in -59.93, -21.1 -42.27, -49.33 APE12-dist-in 9.3742 APE11-dist-in 11.4462 APE10-dist-in 5.5775 APE9-dist-in 3.6816 None None None XRAY 2.351 0.196 0.238 A 847.0 800.0 6 25 25 0 [[534, 791]] 1.0 4rz7 Plasmodium vivax AGC_PKG_PLAVS AGC 1.3e-75 260.5 3.0 260.0 258.0 674 675 676 678 680 563 582 586 654 656 655 657.0 711 699 694 693 692 691 690 689 688 612 cGMP-dependent protein kinase
CAMK CDPK1 Q9BJF5_TOXGO 4IFGA Q9BJF5 44 507 507.0 1E8:601 Type1 Inactive None 11.3878 17.4704 None -102.02, 157.08 79.68, 7.53 -53.29, 126.96 250.72, 102.09 95.39, -5.78 out-out out 14.4238 Saltbr-out 15.7405 HRD-in -75.76, -54.27 76.43, -26.51 out-out-out SNCooo out-out ActLoopNT-out 5.488 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_iooo APE10-dihe-na -48.14, 117.77 APE9-dihe-na 79.36, 5.85 APE8-dihe-out -76.18, -34.42 APE8-rot-out 55.95 APE67-dihe-in -59.35, -30.88 -59.09, -33.74 APE12-dist-in 13.6327 APE11-dist-out 15.9909 APE10-dist-out 18.2206 APE9-dist-out 12.0613 None None None XRAY 2.11 0.213 0.266 A 507.0 452.0 0 27 27 0 [[51, 308]] 1.0 4ifg Toxoplasma gondii CAMK_CDPK1_TOXGO CAMK 5.2e-90 307.5 1.0 256.0 256.0 194 195 196 198 200 80 99 103 171 173 172 174.0 232 221 216 215 214 213 212 211 210 129 non-specific serine/threonine protein kinase

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
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Species Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
TYR SRC SRC_CHICK 6L8LA P00523 261 533 533.0 1E8:600 Type1 Inactive DFGin 6.613 12.3935 BLAplus -128.39, 176.74 59.89, 42.57 -81.67, -47.16 26.02, 77.75 -90.78, 59.54 out-out out 13.2808 Saltbr-out 8.9957 HRD-out -112.91, 94.84 -65.96, -12.75 out-out-out SNCooo out-out ActLoopNT-out 10.9047 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 154.93 APE8-dihe-in -66.43, 81.82 APE8-rot-na 23.97 APE67-dihe-in -74.59, -14.4 -67.09, -25.67 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.4391 None None None XRAY 2.888 0.241 0.286 A 286.0 258.0 15 29 15 14 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LB P00523 263 533 533.0 1E8:600 Type1 Inactive DFGin 7.272 12.6473 BLAplus -135.39, 168.8 45.8, 47.25 -72.83, -15.87 33.81, 82.73 -114.1, 102.93 out-out out 13.0396 Saltbr-out 11.7533 HRD-out -115.57, 103.9 -67.67, -21.24 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, -35.26 APE8-dihe-in -86.37, 80.85 APE8-rot-na 32.34 APE67-dihe-in -57.51, -25.11 -78.49, -21.29 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.6048 None None None XRAY 2.888 0.241 0.286 B 286.0 256.0 15 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LC P00523 261 533 533.0 1E8:600 Type1 Inactive DFGin 7.4363 12.6301 BLAplus -123.3, 172.86 47.86, 52.84 -82.66, -35.69 22.03, 80.29 -93.8, 100.14 out-out out 13.774 Saltbr-out 13.9926 HRD-out -110.42, 102.19 -69.26, -16.44 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 155.19 APE8-dihe-in -67.0, 80.81 APE8-rot-na 25.52 APE67-dihe-in -70.64, -14.63 -74.01, -19.95 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.4306 None None None XRAY 2.888 0.241 0.286 C 286.0 258.0 15 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
TYR SRC SRC_CHICK 6L8LD P00523 262 533 533.0 1E8:600 Type1 Inactive DFGin 7.4915 12.6849 BLAplus -129.6, 165.69 60.62, 47.62 -85.92, -20.83 32.22, 78.54 -110.16, 41.22 out-out out 13.3483 Saltbr-out 9.9492 HRD-out -113.41, 98.94 -68.83, -17.88 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out TYR APEdihe_nniai APEdist_aaao APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, -41.96 APE8-dihe-in -78.05, 81.62 APE8-rot-na 30.74 APE67-dihe-in -65.69, -24.37 -78.81, -15.98 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-out 9.649 None None None XRAY 2.888 0.241 0.286 D 286.0 256.0 16 29 14 15 [[267, 518]] 1.0 6l8l Gallus gallus TYR_SRC_CHICK TYR 3.4e-94 320.9 1.0 260.0 260.0 403 404 405 407 409 295 310 314 383 385 384 386.0 444 432 427 426 425 424 423 422 421 339 Proto-oncogene tyrosine-protein kinase Src
AGC PKG KGP_PLAVS 4RZ7A A5K0N4 1 815 846.0 1E8:60901 Type1 Inactive DFGin 6.2539 14.92 ABAminus -127.99, -26.95 -105.77, 109.19 -105.96, 15.72 281.24, 84.16 -49.79, -42.31 out-out out 11.0217 Saltbr-out 4.8069 HRD-in -73.51, -51.78 72.97, -5.78 out-in-in SNCoii in-in ActLoopNT-in 2.7621 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -143.06, 145.02 APE9-dihe-na 136.49, -173.52 APE8-dihe-in -105.27, 116.97 APE8-rot-in 303.55 APE67-dihe-in -59.93, -21.1 -42.27, -49.33 APE12-dist-in 9.3742 APE11-dist-in 11.4462 APE10-dist-in 5.5775 APE9-dist-in 3.6816 None None None XRAY 2.351 0.196 0.238 A 847.0 800.0 6 25 25 0 [[534, 791]] 1.0 4rz7 Plasmodium vivax AGC_PKG_PLAVS AGC 1.3e-75 260.5 3.0 260.0 258.0 674 675 676 678 680 563 582 586 654 656 655 657.0 711 699 694 693 692 691 690 689 688 612 cGMP-dependent protein kinase
CAMK CDPK1 Q9BJF5_TOXGO 4IFGA Q9BJF5 44 507 507.0 1E8:601 Type1 Inactive None 11.3878 17.4704 None -102.02, 157.08 79.68, 7.53 -53.29, 126.96 250.72, 102.09 95.39, -5.78 out-out out 14.4238 Saltbr-out 15.7405 HRD-in -75.76, -54.27 76.43, -26.51 out-out-out SNCooo out-out ActLoopNT-out 5.488 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_iooo APE10-dihe-na -48.14, 117.77 APE9-dihe-na 79.36, 5.85 APE8-dihe-out -76.18, -34.42 APE8-rot-out 55.95 APE67-dihe-in -59.35, -30.88 -59.09, -33.74 APE12-dist-in 13.6327 APE11-dist-out 15.9909 APE10-dist-out 18.2206 APE9-dist-out 12.0613 None None None XRAY 2.11 0.213 0.266 A 507.0 452.0 0 27 27 0 [[51, 308]] 1.0 4ifg Toxoplasma gondii CAMK_CDPK1_TOXGO CAMK 5.2e-90 307.5 1.0 256.0 256.0 194 195 196 198 200 80 99 103 171 173 172 174.0 232 221 216 215 214 213 212 211 210 129 non-specific serine/threonine protein kinase