Ligand: 8CD (Zimlovisertib)

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 2 100.0% 5UITB
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
TKL IRAK4 IRAK4_HUMAN 5UITA Q9NWZ3 162 458 460.0 8CD:501 Type1 Inactive DFGin 6.7656 14.1309 BLAminus -128.38, 174.25 65.21, 85.43 -108.44, 15.88 303.94, 92.71 -57.19, -35.46 in-out in 8.8471 Saltbr-out 4.6146 HRD-in -70.51, -45.47 75.95, -8.98 out-in-in SNCoii in-in ActLoopNT-in 2.7454 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -122.37, 160.28 APE9-dihe-na 137.06, -174.06 APE8-dihe-in -107.79, 113.28 APE8-rot-in 302.72 APE67-dihe-in -66.32, -7.6 -45.31, -45.85 APE12-dist-in 9.8884 APE11-dist-in 11.6608 APE10-dist-in 6.1877 APE9-dist-in 3.6535 None TPO345,SEP346 TPO345,SEP346 XRAY 1.84 0.183 0.218 A 323.0 286.0 11 30 25 5 [[183, 456]] 1.0 5uit TKL_IRAK4_HUMAN TKL 5.2e-84 287.9 5.0 266.0 262.0 328 329 330 332 334 213 233 237 308 310 309 311.0 369 358 353 352 351 350 349 348 347 263 Interleukin-1 receptor-associated kinase 4
TKL IRAK4 IRAK4_HUMAN 5UITB Q9NWZ3 164 458 460.0 8CD:501 Type1 Inactive DFGin 6.9737 13.9393 BLAminus -129.91, 176.45 70.0, 83.22 -107.54, 18.86 303.43, 95.85 -65.97, -22.62 in-out in 8.6891 Saltbr-out 5.2639 HRD-in -66.11, -49.66 75.87, -4.01 out-in-in SNCoii in-in ActLoopNT-in 2.615 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -129.66, 166.35 APE9-dihe-na 133.13, -174.76 APE8-dihe-in -106.63, 115.01 APE8-rot-in 307.0 APE67-dihe-in -65.75, -11.97 -51.76, -39.05 APE12-dist-in 9.7232 APE11-dist-in 11.7832 APE10-dist-in 6.5251 APE9-dist-in 3.674 None TPO345,SEP346 TPO345,SEP346 XRAY 1.84 0.183 0.218 B 323.0 285.0 10 30 25 5 [[183, 456]] 1.0 5uit TKL_IRAK4_HUMAN TKL 5.2e-84 287.9 5.0 266.0 262.0 328 329 330 332 334 213 233 237 308 310 309 311.0 369 358 353 352 351 350 349 348 347 263 Interleukin-1 receptor-associated kinase 4

Ligand: 8CD (Zimlovisertib)

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 2 100.0% 5UITB
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
TKL IRAK4 IRAK4_HUMAN 5UITA Q9NWZ3 162 458 460.0 8CD:501 Type1 Inactive DFGin 6.7656 14.1309 BLAminus -128.38, 174.25 65.21, 85.43 -108.44, 15.88 303.94, 92.71 -57.19, -35.46 in-out in 8.8471 Saltbr-out 4.6146 HRD-in -70.51, -45.47 75.95, -8.98 out-in-in SNCoii in-in ActLoopNT-in 2.7454 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -122.37, 160.28 APE9-dihe-na 137.06, -174.06 APE8-dihe-in -107.79, 113.28 APE8-rot-in 302.72 APE67-dihe-in -66.32, -7.6 -45.31, -45.85 APE12-dist-in 9.8884 APE11-dist-in 11.6608 APE10-dist-in 6.1877 APE9-dist-in 3.6535 None TPO345,SEP346 TPO345,SEP346 XRAY 1.84 0.183 0.218 A 323.0 286.0 11 30 25 5 [[183, 456]] 1.0 5uit Homo sapiens TKL_IRAK4_HUMAN TKL 5.2e-84 287.9 5.0 266.0 262.0 328 329 330 332 334 213 233 237 308 310 309 311.0 369 358 353 352 351 350 349 348 347 263 Interleukin-1 receptor-associated kinase 4
TKL IRAK4 IRAK4_HUMAN 5UITB Q9NWZ3 164 458 460.0 8CD:501 Type1 Inactive DFGin 6.9737 13.9393 BLAminus -129.91, 176.45 70.0, 83.22 -107.54, 18.86 303.43, 95.85 -65.97, -22.62 in-out in 8.6891 Saltbr-out 5.2639 HRD-in -66.11, -49.66 75.87, -4.01 out-in-in SNCoii in-in ActLoopNT-in 2.615 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -129.66, 166.35 APE9-dihe-na 133.13, -174.76 APE8-dihe-in -106.63, 115.01 APE8-rot-in 307.0 APE67-dihe-in -65.75, -11.97 -51.76, -39.05 APE12-dist-in 9.7232 APE11-dist-in 11.7832 APE10-dist-in 6.5251 APE9-dist-in 3.674 None TPO345,SEP346 TPO345,SEP346 XRAY 1.84 0.183 0.218 B 323.0 285.0 10 30 25 5 [[183, 456]] 1.0 5uit Homo sapiens TKL_IRAK4_HUMAN TKL 5.2e-84 287.9 5.0 266.0 262.0 328 329 330 332 334 213 233 237 308 310 309 311.0 369 358 353 352 351 350 349 348 347 263 Interleukin-1 receptor-associated kinase 4

Ligand: 8CD (Zimlovisertib)

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