Ligand: 3JW (Baricitinib)

Total number of chains: 4
Active chains: 1
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 3 75.0% 6VN8A
DFGin BLAminus 1 25.0% 4W9XA
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
OTHER BMP2K BMP2K_HUMAN 4W9XA Q9NSY1 39 342 1161.0 3JW:403 Type1 Active DFGin 6.3336 13.5683 BLAminus -134.66, 171.76 65.13, 87.84 -97.17, 19.7 303.81, 101.33 -58.31, -30.65 in-in in 8.9249 Saltbr-in 2.4504 HRD-in -72.21, -49.47 77.86, -6.69 in-in-in SNCiii in-in ActLoopNT-in 2.7618 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -96.12, -14.48 APE9-dihe-na -117.03, 162.86 APE8-dihe-in -112.23, 128.85 APE8-rot-in 299.05 APE67-dihe-in -58.38, -19.69 -56.81, -49.31 APE12-dist-in 12.2296 APE11-dist-in 8.4447 APE10-dist-in 4.3358 APE9-dist-in 3.7536 K320A,K321A None None XRAY 2.14 0.189 0.229 A 310.0 300.0 4 36 36 0 [[51, 317]] 1.0 4w9x OTHER_BMP2K_HUMAN NEK 3.9e-39 140.8 4.0 252.0 249.0 197 198 199 201 203 79 95 99 177 179 178 180.0 248 233 228 227 226 225 224 223 222 131 BMP-2-inducible protein kinase
TYR JAK2-2 JAK2_HUMAN 6VN8A O60674 840 1132 1132.0 3JW:61201 Type1 Inactive DFGin 6.4203 13.7994 ABAminus -116.88, -11.5 -143.58, 137.54 -129.5, 26.21 292.83, 83.89 -62.24, -22.44 in-in in 8.5806 Saltbr-in 2.7514 HRD-in -74.45, -48.89 74.52, -4.46 in-in-in SNCiii in-in ActLoopNT-in 2.7885 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -87.86, 136.24 APE9-dihe-in -126.34, 122.3 APE8-dihe-in -79.17, 73.44 APE8-rot-na 30.57 APE67-dihe-in -82.31, 0.54 -60.95, -23.7 APE12-dist-na 13.292 APE11-dist-na 9.3259 APE10-dist-na 8.7775 APE9-dist-in 6.9558 None PTR1007 PTR1007 XRAY 1.9 0.185 0.215 A 308.0 293.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6vn8 TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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 6VN8B O60674 843 1131 1132.0 3JW:61201 Type1 Inactive DFGin 6.2019 13.6332 ABAminus -114.34, -11.39 -144.21, 140.62 -131.03, 26.72 294.72, 85.25 -60.7, -25.73 in-in in 8.6156 Saltbr-in 2.6324 HRD-in -74.15, -47.61 71.7, -1.3 in-in-in SNCiii in-in ActLoopNT-in 2.7689 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -77.46, 140.77 APE9-dihe-in -119.45, 142.72 APE8-dihe-in -71.39, 69.25 APE8-rot-na 31.65 APE67-dihe-in -81.85, -1.4 -64.46, -21.62 APE12-dist-na 13.4051 APE11-dist-na 12.8578 APE10-dist-na 13.328 APE9-dist-in 7.8965 None PTR1007 PTR1007 XRAY 1.9 0.185 0.215 B 308.0 289.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6vn8 TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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 6WTOA O60674 843 1132 1132.0 3JW:61203 Type1 Inactive DFGin 6.2946 13.7281 ABAminus -110.91, -10.94 -144.37, 142.6 -132.91, 28.16 294.42, 82.44 -64.81, -24.56 in-in in 8.7765 Saltbr-in 2.8588 HRD-in -75.59, -46.13 71.34, -0.4 in-in-none SNCiin in-none ActLoopNT-in 2.8742 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 111.14 APE8-dihe-in -79.27, 79.05 APE8-rot-na 31.58 APE67-dihe-in -75.7, -0.19 -66.04, -26.67 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 7.373 None PTR1007,PTR1008 PTR1007,PTR1008 XRAY 1.74 0.198 0.218 A 309.0 277.0 13 31 27 4 [[545, 807], [849, 1125]] 2.0 6wto TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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

Ligand: 3JW (Baricitinib)

Total number of chains: 4
Active chains: 1
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 3 75.0% 6VN8A
DFGin BLAminus 1 25.0% 4W9XA
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
OTHER BMP2K BMP2K_HUMAN 4W9XA Q9NSY1 39 342 1161.0 3JW:403 Type1 Active DFGin 6.3336 13.5683 BLAminus -134.66, 171.76 65.13, 87.84 -97.17, 19.7 303.81, 101.33 -58.31, -30.65 in-in in 8.9249 Saltbr-in 2.4504 HRD-in -72.21, -49.47 77.86, -6.69 in-in-in SNCiii in-in ActLoopNT-in 2.7618 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -96.12, -14.48 APE9-dihe-na -117.03, 162.86 APE8-dihe-in -112.23, 128.85 APE8-rot-in 299.05 APE67-dihe-in -58.38, -19.69 -56.81, -49.31 APE12-dist-in 12.2296 APE11-dist-in 8.4447 APE10-dist-in 4.3358 APE9-dist-in 3.7536 K320A,K321A None None XRAY 2.14 0.189 0.229 A 310.0 300.0 4 36 36 0 [[51, 317]] 1.0 4w9x Homo sapiens OTHER_BMP2K_HUMAN NEK 3.9e-39 140.8 4.0 252.0 249.0 197 198 199 201 203 79 95 99 177 179 178 180.0 248 233 228 227 226 225 224 223 222 131 BMP-2-inducible protein kinase
TYR JAK2-2 JAK2_HUMAN 6VN8A O60674 840 1132 1132.0 3JW:61201 Type1 Inactive DFGin 6.4203 13.7994 ABAminus -116.88, -11.5 -143.58, 137.54 -129.5, 26.21 292.83, 83.89 -62.24, -22.44 in-in in 8.5806 Saltbr-in 2.7514 HRD-in -74.45, -48.89 74.52, -4.46 in-in-in SNCiii in-in ActLoopNT-in 2.7885 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -87.86, 136.24 APE9-dihe-in -126.34, 122.3 APE8-dihe-in -79.17, 73.44 APE8-rot-na 30.57 APE67-dihe-in -82.31, 0.54 -60.95, -23.7 APE12-dist-na 13.292 APE11-dist-na 9.3259 APE10-dist-na 8.7775 APE9-dist-in 6.9558 None PTR1007 PTR1007 XRAY 1.9 0.185 0.215 A 308.0 293.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6vn8 Homo sapiens TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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 6VN8B O60674 843 1131 1132.0 3JW:61201 Type1 Inactive DFGin 6.2019 13.6332 ABAminus -114.34, -11.39 -144.21, 140.62 -131.03, 26.72 294.72, 85.25 -60.7, -25.73 in-in in 8.6156 Saltbr-in 2.6324 HRD-in -74.15, -47.61 71.7, -1.3 in-in-in SNCiii in-in ActLoopNT-in 2.7689 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -77.46, 140.77 APE9-dihe-in -119.45, 142.72 APE8-dihe-in -71.39, 69.25 APE8-rot-na 31.65 APE67-dihe-in -81.85, -1.4 -64.46, -21.62 APE12-dist-na 13.4051 APE11-dist-na 12.8578 APE10-dist-na 13.328 APE9-dist-in 7.8965 None PTR1007 PTR1007 XRAY 1.9 0.185 0.215 B 308.0 289.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6vn8 Homo sapiens TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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 6WTOA O60674 843 1132 1132.0 3JW:61203 Type1 Inactive DFGin 6.2946 13.7281 ABAminus -110.91, -10.94 -144.37, 142.6 -132.91, 28.16 294.42, 82.44 -64.81, -24.56 in-in in 8.7765 Saltbr-in 2.8588 HRD-in -75.59, -46.13 71.34, -0.4 in-in-none SNCiin in-none ActLoopNT-in 2.8742 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 111.14 APE8-dihe-in -79.27, 79.05 APE8-rot-na 31.58 APE67-dihe-in -75.7, -0.19 -66.04, -26.67 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 7.373 None PTR1007,PTR1008 PTR1007,PTR1008 XRAY 1.74 0.198 0.218 A 309.0 277.0 13 31 27 4 [[545, 807], [849, 1125]] 2.0 6wto Homo sapiens TYR_JAK2-2_HUMAN TYR 2.9e-87 298.2 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

Ligand: 3JW (Baricitinib)

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