Ligand: 2HB (Filgotinib)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 2 66.7% 4P7EB
DFGin None 1 33.3% 5UT5A
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 JAK2-2 JAK2_HUMAN 4P7EA O60674 843 1132 1132.0 2HB:1201 Type1 Inactive DFGin 6.1401 13.4819 ABAminus -124.45, -1.38 -143.07, 141.76 -136.38, 26.63 297.22, 97.88 -60.6, -28.13 in-in in 8.5765 Saltbr-in 2.5964 HRD-in -75.55, -47.44 69.37, 3.54 in-in-in SNCiii in-in ActLoopNT-in 2.7061 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -104.89, 108.67 APE9-dihe-in -96.54, 141.13 APE8-dihe-in -69.31, 68.63 APE8-rot-na 25.75 APE67-dihe-in -80.27, -1.15 -59.72, -27.17 APE12-dist-na 13.0619 APE11-dist-na 13.1338 APE10-dist-na 12.6087 APE9-dist-in 7.8585 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.208 0.267 A 293.0 283.0 7 31 31 0 [[545, 807], [849, 1125]] 2.0 4p7e TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1.0 260.0 260.0 993 994 995 997 999 882 898 902 973 975 974 976.0 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-2 JAK2_HUMAN 4P7EB O60674 840 1132 1132.0 2HB:1201 Type1 Inactive DFGin 6.414 13.6968 ABAminus -115.99, -1.13 -148.14, 134.17 -130.43, 26.77 296.67, 85.72 -57.74, -28.02 in-in in 8.3275 Saltbr-in 2.8079 HRD-in -72.77, -49.08 78.97, -6.71 in-in-in SNCiii in-in ActLoopNT-in 2.7236 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -69.19, 157.28 APE9-dihe-in -129.69, 151.57 APE8-dihe-in -76.37, 70.24 APE8-rot-na 28.33 APE67-dihe-in -83.2, -2.9 -60.49, -24.42 APE12-dist-na 13.3432 APE11-dist-na 11.6101 APE10-dist-na 12.7245 APE9-dist-in 7.656 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.208 0.267 B 293.0 287.0 6 31 31 0 [[545, 807], [849, 1125]] 2.0 4p7e TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1.0 260.0 260.0 993 994 995 997 999 882 898 902 973 975 974 976.0 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-1 JAK2_HUMAN 5UT5A O60674 537 808 1132.0 2HB:905 Type1 Pseudo DFGin 7.1887 13.2929 None -93.16, 174.58 -69.71, 153.91 -76.54, -10.06 29.7, 141.93 72.88, -178.86 in-na in 9.8227 Saltbr-na 999.0 HRD-in -86.78, -65.09 96.66, -4.13 na-out-out SNCaoo out-out ActLoopNT-out 9.8918 ActLoopCT-out TYR APEdihe_oooao APEdist_aaao APE10-dihe-out -65.35, -36.77 APE9-dihe-out -64.06, -22.66 APE8-dihe-out -88.95, 4.87 APE8-rot-na 294.92 APE67-dihe-out -99.37, 27.39 -66.22, 138.89 APE12-dist-na 10.0661 APE11-dist-na 11.6537 APE10-dist-na 16.2639 APE9-dist-out 12.8254 W659A,W777A,F794H None None XRAY 1.9 0.162 0.201 A 289.0 272.0 0 24 24 0 [[545, 807], [849, 1125]] 2.0 5ut5 TYR_JAK2-1_HUMAN TYR 1.9e-64 223.4 2.0 260.0 259.0 698 699 700 702 704 581 597 601 670 672 671 673.0 735 722 717 716 715 714 713 712 711 627 Tyrosine-protein kinase JAK2

Ligand: 2HB (Filgotinib)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 2 66.7% 4P7EB
DFGin None 1 33.3% 5UT5A
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 JAK2-2 JAK2_HUMAN 4P7EA O60674 843 1132 1132.0 2HB:1201 Type1 Inactive DFGin 6.1401 13.4819 ABAminus -124.45, -1.38 -143.07, 141.76 -136.38, 26.63 297.22, 97.88 -60.6, -28.13 in-in in 8.5765 Saltbr-in 2.5964 HRD-in -75.55, -47.44 69.37, 3.54 in-in-in SNCiii in-in ActLoopNT-in 2.7061 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -104.89, 108.67 APE9-dihe-in -96.54, 141.13 APE8-dihe-in -69.31, 68.63 APE8-rot-na 25.75 APE67-dihe-in -80.27, -1.15 -59.72, -27.17 APE12-dist-na 13.0619 APE11-dist-na 13.1338 APE10-dist-na 12.6087 APE9-dist-in 7.8585 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.208 0.267 A 293.0 283.0 7 31 31 0 [[545, 807], [849, 1125]] 2.0 4p7e Homo sapiens TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1.0 260.0 260.0 993 994 995 997 999 882 898 902 973 975 974 976.0 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-2 JAK2_HUMAN 4P7EB O60674 840 1132 1132.0 2HB:1201 Type1 Inactive DFGin 6.414 13.6968 ABAminus -115.99, -1.13 -148.14, 134.17 -130.43, 26.77 296.67, 85.72 -57.74, -28.02 in-in in 8.3275 Saltbr-in 2.8079 HRD-in -72.77, -49.08 78.97, -6.71 in-in-in SNCiii in-in ActLoopNT-in 2.7236 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -69.19, 157.28 APE9-dihe-in -129.69, 151.57 APE8-dihe-in -76.37, 70.24 APE8-rot-na 28.33 APE67-dihe-in -83.2, -2.9 -60.49, -24.42 APE12-dist-na 13.3432 APE11-dist-na 11.6101 APE10-dist-na 12.7245 APE9-dist-in 7.656 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.208 0.267 B 293.0 287.0 6 31 31 0 [[545, 807], [849, 1125]] 2.0 4p7e Homo sapiens TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1.0 260.0 260.0 993 994 995 997 999 882 898 902 973 975 974 976.0 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-1 JAK2_HUMAN 5UT5A O60674 537 808 1132.0 2HB:905 Type1 Pseudo DFGin 7.1887 13.2929 None -93.16, 174.58 -69.71, 153.91 -76.54, -10.06 29.7, 141.93 72.88, -178.86 in-na in 9.8227 Saltbr-na 999.0 HRD-in -86.78, -65.09 96.66, -4.13 na-out-out SNCaoo out-out ActLoopNT-out 9.8918 ActLoopCT-out TYR APEdihe_oooao APEdist_aaao APE10-dihe-out -65.35, -36.77 APE9-dihe-out -64.06, -22.66 APE8-dihe-out -88.95, 4.87 APE8-rot-na 294.92 APE67-dihe-out -99.37, 27.39 -66.22, 138.89 APE12-dist-na 10.0661 APE11-dist-na 11.6537 APE10-dist-na 16.2639 APE9-dist-out 12.8254 W659A,W777A,F794H None None XRAY 1.9 0.162 0.201 A 289.0 272.0 0 24 24 0 [[545, 807], [849, 1125]] 2.0 5ut5 Homo sapiens TYR_JAK2-1_HUMAN TYR 1.9e-64 223.4 2.0 260.0 259.0 698 699 700 702 704 581 597 601 670 672 671 673.0 735 722 717 716 715 714 713 712 711 627 Tyrosine-protein kinase JAK2

Ligand: 2HB (Filgotinib)

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