Ligand: YMX (Entrectinib)

Total number of chains: 2
Active chains: 0
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 2 100.0% 5KVTA
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
TYR ALK ALK_HUMAN 5FTOA Q9UM73 1094 1401 1620.0 YMX:62402 Type1 Inactive DFGin 6.6137 15.1027 ABAminus -123.37, 0.05 -137.72, 139.58 -135.41, 24.82 289.1, 90.09 -60.28, -46.38 in-in in 7.802 Saltbr-in 2.7128 HRD-in -72.55, -46.15 82.21, -13.13 in-out-out SNCioo out-out ActLoopNT-out 7.0886 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -91.32, -8.05 APE9-dihe-in -57.49, 136.7 APE8-dihe-in -78.81, 60.16 APE8-rot-na 28.18 APE67-dihe-in -67.52, -8.47 -48.73, -45.52 APE12-dist-na 11.5172 APE11-dist-na 14.8572 APE10-dist-na 9.821 APE9-dist-in 7.9666 None None None XRAY 2.22 0.199 0.257 A 315.0 297.0 11 30 23 7 [[1116, 1385]] 1.0 5fto TYR_ALK_HUMAN TYR 1.2e-90 309.3 1.0 260.0 260.0 1269 1270 1271 1273 1275 1150 1167 1171 1246 1248 1247 1249.0 1311 1299 1294 1293 1292 1291 1290 1289 1288 1197 ALK tyrosine kinase receptor
TYR NTRK1 NTRK1_HUMAN 5KVTA P04629 501 787 796.0 YMX:60801 Type1 Inactive DFGin 6.0901 14.6402 ABAminus -123.93, -0.04 -156.57, 153.18 -119.59, 34.13 294.14, 82.51 42.35, 42.02 in-in in 9.2061 Saltbr-in 3.0656 HRD-in -72.66, -50.09 79.9, -10.34 in-out-in SNCioi out-in ActLoopNT-out 14.2458 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -109.61, 123.93 APE9-dihe-in -109.81, 133.19 APE8-dihe-in -81.57, 68.18 APE8-rot-na 37.74 APE67-dihe-in -59.58, -23.04 -58.72, -36.84 APE12-dist-na 12.336 APE11-dist-na 12.1641 APE10-dist-na 10.1176 APE9-dist-in 7.1005 None None None XRAY 2.45 0.195 0.239 A 293.0 283.0 4 30 30 0 [[510, 783]] 1.0 5kvt TYR_NTRK1_HUMAN TYR 1.6e-100 341.6 2.0 260.0 259.0 667 668 669 671 673 544 560 564 647 649 648 650.0 709 697 692 691 690 689 688 687 686 590 High affinity nerve growth factor receptor

Ligand: YMX (Entrectinib)

Total number of chains: 2
Active chains: 0
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 2 100.0% 5KVTA
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 ALK ALK_HUMAN 5FTOA Q9UM73 1094 1401 1620.0 YMX:62402 Type1 Inactive DFGin 6.6137 15.1027 ABAminus -123.37, 0.05 -137.72, 139.58 -135.41, 24.82 289.1, 90.09 -60.28, -46.38 in-in in 7.802 Saltbr-in 2.7128 HRD-in -72.55, -46.15 82.21, -13.13 in-out-out SNCioo out-out ActLoopNT-out 7.0886 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -91.32, -8.05 APE9-dihe-in -57.49, 136.7 APE8-dihe-in -78.81, 60.16 APE8-rot-na 28.18 APE67-dihe-in -67.52, -8.47 -48.73, -45.52 APE12-dist-na 11.5172 APE11-dist-na 14.8572 APE10-dist-na 9.821 APE9-dist-in 7.9666 None None None XRAY 2.22 0.199 0.257 A 315.0 297.0 11 30 23 7 [[1116, 1385]] 1.0 5fto Homo sapiens TYR_ALK_HUMAN TYR 1.2e-90 309.3 1.0 260.0 260.0 1269 1270 1271 1273 1275 1150 1167 1171 1246 1248 1247 1249.0 1311 1299 1294 1293 1292 1291 1290 1289 1288 1197 ALK tyrosine kinase receptor
TYR NTRK1 NTRK1_HUMAN 5KVTA P04629 501 787 796.0 YMX:60801 Type1 Inactive DFGin 6.0901 14.6402 ABAminus -123.93, -0.04 -156.57, 153.18 -119.59, 34.13 294.14, 82.51 42.35, 42.02 in-in in 9.2061 Saltbr-in 3.0656 HRD-in -72.66, -50.09 79.9, -10.34 in-out-in SNCioi out-in ActLoopNT-out 14.2458 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -109.61, 123.93 APE9-dihe-in -109.81, 133.19 APE8-dihe-in -81.57, 68.18 APE8-rot-na 37.74 APE67-dihe-in -59.58, -23.04 -58.72, -36.84 APE12-dist-na 12.336 APE11-dist-na 12.1641 APE10-dist-na 10.1176 APE9-dist-in 7.1005 None None None XRAY 2.45 0.195 0.239 A 293.0 283.0 4 30 30 0 [[510, 783]] 1.0 5kvt Homo sapiens TYR_NTRK1_HUMAN TYR 1.6e-100 341.6 2.0 260.0 259.0 667 668 669 671 673 544 560 564 647 649 648 650.0 709 697 692 691 690 689 688 687 686 590 High affinity nerve growth factor receptor

Ligand: YMX (Entrectinib)

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