Ligand: QWS

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 2 100.0% 4M15A
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 ITK ITK_HUMAN 4M14A Q08881 355 617 620.0 QWS:701,QWS:702 Type1,Type3 Inactive DFGin 7.9063 15.2874 BLBplus -141.1, 166.22 67.86, 19.32 -65.07, 134.16 34.41, 95.93 77.24, -4.46 out-out out 17.119 Saltbr-out 17.5438 HRD-in -68.27, -55.6 86.81, -23.8 out-out-out SNCooo out-out ActLoopNT-out 7.7132 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -108.71, 8.97 APE9-dihe-in -54.99, 130.24 APE8-dihe-in -74.83, 60.83 APE8-rot-na 30.11 APE67-dihe-in -59.81, -24.12 -58.43, -29.02 APE12-dist-na 16.7954 APE11-dist-na 19.5813 APE10-dist-na 14.8676 APE9-dist-out 9.4533 None None None XRAY 1.55 0.166 0.189 A 269.0 263.0 0 29 29 0 [[363, 614]] 1.0 4m14 TYR_ITK_HUMAN TYR 1.2e-92 315.8 1.0 260.0 260.0 499 500 501 503 505 391 406 410 479 481 480 482.0 540 528 523 522 521 520 519 518 517 436 Tyrosine-protein kinase ITK/TSK
TYR ITK ITK_HUMAN 4M15A Q08881 355 617 620.0 QWS:701,ADP:702 Type3,ATPlike Inactive DFGin 7.9386 15.2905 BLBplus -140.12, 163.53 73.68, 16.28 -64.43, 134.2 34.87, 95.02 79.06, -6.9 out-out out 17.0659 Saltbr-out 16.2542 HRD-in -70.42, -53.15 83.67, -22.02 out-out-out SNCooo out-out ActLoopNT-out 7.7398 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -106.59, 12.56 APE9-dihe-in -62.84, 135.73 APE8-dihe-in -75.4, 60.83 APE8-rot-na 30.68 APE67-dihe-in -61.26, -23.89 -55.9, -32.96 APE12-dist-na 16.8357 APE11-dist-na 19.5146 APE10-dist-na 14.7845 APE9-dist-out 9.1517 None None None XRAY 1.52 0.172 0.186 A 269.0 263.0 0 29 29 0 [[363, 614]] 1.0 4m15 TYR_ITK_HUMAN TYR 1.2e-92 315.8 1.0 260.0 260.0 499 500 501 503 505 391 406 410 479 481 480 482.0 540 528 523 522 521 520 519 518 517 436 Tyrosine-protein kinase ITK/TSK

Ligand: QWS

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 2 100.0% 4M15A
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 ITK ITK_HUMAN 4M14A Q08881 355 617 620.0 QWS:701,QWS:702 Type1,Type3 Inactive DFGin 7.9063 15.2874 BLBplus -141.1, 166.22 67.86, 19.32 -65.07, 134.16 34.41, 95.93 77.24, -4.46 out-out out 17.119 Saltbr-out 17.5438 HRD-in -68.27, -55.6 86.81, -23.8 out-out-out SNCooo out-out ActLoopNT-out 7.7132 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -108.71, 8.97 APE9-dihe-in -54.99, 130.24 APE8-dihe-in -74.83, 60.83 APE8-rot-na 30.11 APE67-dihe-in -59.81, -24.12 -58.43, -29.02 APE12-dist-na 16.7954 APE11-dist-na 19.5813 APE10-dist-na 14.8676 APE9-dist-out 9.4533 None None None XRAY 1.55 0.166 0.189 A 269.0 263.0 0 29 29 0 [[363, 614]] 1.0 4m14 Homo sapiens TYR_ITK_HUMAN TYR 1.2e-92 315.8 1.0 260.0 260.0 499 500 501 503 505 391 406 410 479 481 480 482.0 540 528 523 522 521 520 519 518 517 436 Tyrosine-protein kinase ITK/TSK
TYR ITK ITK_HUMAN 4M15A Q08881 355 617 620.0 QWS:701,ADP:702 Type3,ATPlike Inactive DFGin 7.9386 15.2905 BLBplus -140.12, 163.53 73.68, 16.28 -64.43, 134.2 34.87, 95.02 79.06, -6.9 out-out out 17.0659 Saltbr-out 16.2542 HRD-in -70.42, -53.15 83.67, -22.02 out-out-out SNCooo out-out ActLoopNT-out 7.7398 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -106.59, 12.56 APE9-dihe-in -62.84, 135.73 APE8-dihe-in -75.4, 60.83 APE8-rot-na 30.68 APE67-dihe-in -61.26, -23.89 -55.9, -32.96 APE12-dist-na 16.8357 APE11-dist-na 19.5146 APE10-dist-na 14.7845 APE9-dist-out 9.1517 None None None XRAY 1.52 0.172 0.186 A 269.0 263.0 0 29 29 0 [[363, 614]] 1.0 4m15 Homo sapiens TYR_ITK_HUMAN TYR 1.2e-92 315.8 1.0 260.0 260.0 499 500 501 503 505 391 406 410 479 481 480 482.0 540 528 523 522 521 520 519 518 517 436 Tyrosine-protein kinase ITK/TSK

Ligand: QWS

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