Ligand: IE8

Total number of chains: 5
Active chains: 2
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 4 80.0% 9FR5A
DFGin None 1 20.0% 9FT6A
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
CMGC DYRK1A DYR1A_HUMAN 9FT6A Q13627 134 480 763.0 A1IE8:501 Type1 Inactive DFGin 7.5847 15.8164 None -126.75, 170.06 89.43, -106.36 68.66, 5.72 299.38, 96.13 -75.78, -8.95 in-in in 9.146 Saltbr-in 3.3387 HRD-in -60.11, -40.88 70.11, 5.43 in-out-out SNCioo out-out ActLoopNT-out 3.9393 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iiii APE10-dihe-na -109.56, 172.59 APE9-dihe-na 68.31, 156.56 APE8-dihe-in -68.23, 150.78 APE8-rot-out 177.43 APE67-dihe-in -63.38, -34.6 -61.07, -48.82 APE12-dist-in 11.1848 APE11-dist-in 11.9025 APE10-dist-in 7.8766 APE9-dist-in 3.4151 None PTR321 PTR321 XRAY 3.0 0.209 0.25 A 361.0 342.0 5 25 25 0 [[159, 479]] 1.0 9ft6 CMGC_DYRK1A_HUMAN CMGC 8.4e-91 310.2 1.0 301.0 301.0 306 307 308 310 312 188 203 207 284 286 285 287.0 343 331 326 325 324 323 322 321 320 239 Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CMGC GSK3B GSK3B_HUMAN 9FR5A P49841 25 385 420.0 A1IE8:501 Type1 Active DFGin 7.0632 14.321 BLAminus -141.02, 178.57 59.76, 86.64 -101.14, 27.38 287.09, 76.28 -70.78, -13.94 in-in in 8.3627 Saltbr-in 2.8669 HRD-in -72.5, -48.23 71.7, 12.58 in-in-in SNCiii in-in ActLoopNT-in 2.9846 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -85.15, 177.99 APE9-dihe-na 68.95, 145.14 APE8-dihe-in -94.16, 151.35 APE8-rot-in 288.71 APE67-dihe-inflip 90.22, -34.5 -47.82, 143.36 APE12-dist-in 13.1043 APE11-dist-in 11.1055 APE10-dist-in 6.1672 APE9-dist-in 3.1855 None None None XRAY 2.3 0.204 0.235 A 442.0 361.0 0 27 27 0 [[56, 340]] 1.0 9fr5 CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1.0 301.0 301.0 199 200 201 203 205 85 97 101 178 180 179 181.0 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 9FR5B P49841 36 382 420.0 A1IE8:501 Type1 Active DFGin 7.0679 14.3968 BLAminus -143.23, 179.4 62.21, 84.47 -103.42, 28.19 287.66, 78.04 -72.31, -18.53 in-in in 8.6835 Saltbr-in 2.9648 HRD-in -72.41, -47.52 71.61, 14.06 in-in-in SNCiii in-in ActLoopNT-in 2.921 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -86.66, -179.45 APE9-dihe-na 68.77, 147.4 APE8-dihe-in -97.67, 156.22 APE8-rot-in 283.57 APE67-dihe-inflip 84.77, -33.0 -49.59, 145.66 APE12-dist-in 13.0555 APE11-dist-in 10.9532 APE10-dist-in 5.9863 APE9-dist-in 3.1875 None None None XRAY 2.3 0.204 0.235 B 442.0 347.0 0 27 27 0 [[56, 340]] 1.0 9fr5 CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1.0 301.0 301.0 199 200 201 203 205 85 97 101 178 180 179 181.0 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
STE MAP3K5 M3K5_HUMAN 4BIDA Q99683 670 939 1374.0 IE8:4000 Type1 Inactive DFGin 7.6834 14.8169 BLAminus -102.49, -169.5 32.62, 94.58 -110.23, 27.35 288.25, 85.03 -82.81, -25.67 in-out in 9.8961 Saltbr-out 8.8379 HRD-in -80.59, -44.06 71.64, -12.71 out-in-out SNCoio in-out ActLoopNT-in 3.2123 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iooi APE10-dihe-na -123.03, 154.58 APE9-dihe-na -83.3, -134.14 APE8-dihe-in -115.1, 122.45 APE8-rot-in 304.44 APE67-dihe-in -76.51, -1.93 -39.2, -49.34 APE12-dist-in 10.1679 APE11-dist-out 5.5849 APE10-dist-out 9.4249 APE9-dist-in 3.5219 T838E None None XRAY 2.8 0.196 0.259 A 318.0 254.0 16 28 20 8 [[678, 938]] 1.0 4bid STE_MAP3K5_HUMAN STE 1.6e-80 276.2 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 4BIDB Q99683 670 940 1374.0 IE8:4000 Type1 Inactive DFGin 7.305 14.8139 BLAminus -128.81, -175.28 60.09, 79.34 -98.8, 16.39 285.54, 85.11 -71.67, -26.71 in-in in 8.688 Saltbr-in 3.0051 HRD-in -85.3, -31.09 65.9, -13.52 in-in-out SNCiio in-out ActLoopNT-in 3.2185 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nooi APE10-dihe-na -142.53, 121.12 APE9-dihe-na -74.7, -130.34 APE8-dihe-in -116.64, 122.41 APE8-rot-in 302.24 APE67-dihe-in -59.91, -43.52 -38.81, -52.5 APE12-dist-none 999.0 APE11-dist-out 7.3009 APE10-dist-out 9.7605 APE9-dist-in 3.5415 T838E None None XRAY 2.8 0.196 0.259 B 318.0 258.0 13 28 19 9 [[678, 938]] 1.0 4bid STE_MAP3K5_HUMAN STE 1.6e-80 276.2 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5

Ligand: IE8

Total number of chains: 5
Active chains: 2
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 4 80.0% 9FR5A
DFGin None 1 20.0% 9FT6A
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
CMGC DYRK1A DYR1A_HUMAN 9FT6A Q13627 134 480 763.0 A1IE8:501 Type1 Inactive DFGin 7.5847 15.8164 None -126.75, 170.06 89.43, -106.36 68.66, 5.72 299.38, 96.13 -75.78, -8.95 in-in in 9.146 Saltbr-in 3.3387 HRD-in -60.11, -40.88 70.11, 5.43 in-out-out SNCioo out-out ActLoopNT-out 3.9393 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iiii APE10-dihe-na -109.56, 172.59 APE9-dihe-na 68.31, 156.56 APE8-dihe-in -68.23, 150.78 APE8-rot-out 177.43 APE67-dihe-in -63.38, -34.6 -61.07, -48.82 APE12-dist-in 11.1848 APE11-dist-in 11.9025 APE10-dist-in 7.8766 APE9-dist-in 3.4151 None PTR321 PTR321 XRAY 3.0 0.209 0.25 A 361.0 342.0 5 25 25 0 [[159, 479]] 1.0 9ft6 Homo sapiens CMGC_DYRK1A_HUMAN CMGC 8.4e-91 310.2 1.0 301.0 301.0 306 307 308 310 312 188 203 207 284 286 285 287.0 343 331 326 325 324 323 322 321 320 239 Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CMGC GSK3B GSK3B_HUMAN 9FR5A P49841 25 385 420.0 A1IE8:501 Type1 Active DFGin 7.0632 14.321 BLAminus -141.02, 178.57 59.76, 86.64 -101.14, 27.38 287.09, 76.28 -70.78, -13.94 in-in in 8.3627 Saltbr-in 2.8669 HRD-in -72.5, -48.23 71.7, 12.58 in-in-in SNCiii in-in ActLoopNT-in 2.9846 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -85.15, 177.99 APE9-dihe-na 68.95, 145.14 APE8-dihe-in -94.16, 151.35 APE8-rot-in 288.71 APE67-dihe-inflip 90.22, -34.5 -47.82, 143.36 APE12-dist-in 13.1043 APE11-dist-in 11.1055 APE10-dist-in 6.1672 APE9-dist-in 3.1855 None None None XRAY 2.3 0.204 0.235 A 442.0 361.0 0 27 27 0 [[56, 340]] 1.0 9fr5 Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1.0 301.0 301.0 199 200 201 203 205 85 97 101 178 180 179 181.0 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 9FR5B P49841 36 382 420.0 A1IE8:501 Type1 Active DFGin 7.0679 14.3968 BLAminus -143.23, 179.4 62.21, 84.47 -103.42, 28.19 287.66, 78.04 -72.31, -18.53 in-in in 8.6835 Saltbr-in 2.9648 HRD-in -72.41, -47.52 71.61, 14.06 in-in-in SNCiii in-in ActLoopNT-in 2.921 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -86.66, -179.45 APE9-dihe-na 68.77, 147.4 APE8-dihe-in -97.67, 156.22 APE8-rot-in 283.57 APE67-dihe-inflip 84.77, -33.0 -49.59, 145.66 APE12-dist-in 13.0555 APE11-dist-in 10.9532 APE10-dist-in 5.9863 APE9-dist-in 3.1875 None None None XRAY 2.3 0.204 0.235 B 442.0 347.0 0 27 27 0 [[56, 340]] 1.0 9fr5 Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1.0 301.0 301.0 199 200 201 203 205 85 97 101 178 180 179 181.0 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
STE MAP3K5 M3K5_HUMAN 4BIDA Q99683 670 939 1374.0 IE8:4000 Type1 Inactive DFGin 7.6834 14.8169 BLAminus -102.49, -169.5 32.62, 94.58 -110.23, 27.35 288.25, 85.03 -82.81, -25.67 in-out in 9.8961 Saltbr-out 8.8379 HRD-in -80.59, -44.06 71.64, -12.71 out-in-out SNCoio in-out ActLoopNT-in 3.2123 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iooi APE10-dihe-na -123.03, 154.58 APE9-dihe-na -83.3, -134.14 APE8-dihe-in -115.1, 122.45 APE8-rot-in 304.44 APE67-dihe-in -76.51, -1.93 -39.2, -49.34 APE12-dist-in 10.1679 APE11-dist-out 5.5849 APE10-dist-out 9.4249 APE9-dist-in 3.5219 T838E None None XRAY 2.8 0.196 0.259 A 318.0 254.0 16 28 20 8 [[678, 938]] 1.0 4bid Homo sapiens STE_MAP3K5_HUMAN STE 1.6e-80 276.2 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 4BIDB Q99683 670 940 1374.0 IE8:4000 Type1 Inactive DFGin 7.305 14.8139 BLAminus -128.81, -175.28 60.09, 79.34 -98.8, 16.39 285.54, 85.11 -71.67, -26.71 in-in in 8.688 Saltbr-in 3.0051 HRD-in -85.3, -31.09 65.9, -13.52 in-in-out SNCiio in-out ActLoopNT-in 3.2185 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nooi APE10-dihe-na -142.53, 121.12 APE9-dihe-na -74.7, -130.34 APE8-dihe-in -116.64, 122.41 APE8-rot-in 302.24 APE67-dihe-in -59.91, -43.52 -38.81, -52.5 APE12-dist-none 999.0 APE11-dist-out 7.3009 APE10-dist-out 9.7605 APE9-dist-in 3.5415 T838E None None XRAY 2.8 0.196 0.259 B 318.0 258.0 13 28 19 9 [[678, 938]] 1.0 4bid Homo sapiens STE_MAP3K5_HUMAN STE 1.6e-80 276.2 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5

Ligand: IE8

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