Ligand: MI1 (Tofacitinib, Xeljanz)

Total number of chains: 6
Active chains: 0
Total number of genes: 5
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 5 83.3% 3LXNA
DFGin BLAplus 1 16.7% 4OTIA
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
AGC PKN1 PKN1_HUMAN 4OTIA Q16512 606 940 942.0 MI1:61001 Type1 Inactive DFGin 4.779 13.611 BLAplus -100.89, 152.42 49.3, 49.67 -84.2, -8.42 65.57, 87.61 -86.86, -16.27 in-in in 9.597 Saltbr-in 2.577 HRD-in -94.1, -68.68 77.6, -28.44 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none nonTYR APEdihe_aannn APEdist_nnnn APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 999.0 APE8-dihe-none 999.0, 999.0 APE8-rot-none 999.0 APE67-dihe-none 999.0, 999.0 999.0, 999.0 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None TPO774,SEP916 TPO774,SEP916 XRAY 1.93 0.187 0.226 A 341 304 31 0 0 24 [[615, 874]] 1.0 4oti AGC_PKN1_HUMAN AGC 1.9e-90 308.4 1 260 260 757 758 759 761 763 644 663 667 737 739 738 740 797 785 780 779 778 777 776 775 774 696 Serine/threonine-protein kinase N1
TYR JAK1-2 JAK1_HUMAN 3EYGA P23458 865 1154 1154.0 MI1:1 Type1 Inactive DFGin 6.484 13.585 ABAminus -124.32, 8.36 -155.42, 148.92 -141.71, 28.09 295.61, 92.98 -69.61, -22.8 in-in in 7.772 Saltbr-in 2.871 HRD-in -73.25, -48.81 76.52, 2.4 in-in-out SNCiio in-out ActLoopNT-in 2.829 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -99.1, 4.52 APE9-dihe-in -69.5, 129.84 APE8-dihe-in -77.86, 81.49 APE8-rot-na 30.22 APE67-dihe-in -79.56, -5.41 -59.51, -27.49 APE12-dist-na 10.755 APE11-dist-na 11.055 APE10-dist-na 6.707 APE9-dist-in 5.595 None PTR1034,PTR1035 PTR1034,PTR1035 XRAY 1.9 0.171 0.214 A 290 282 8 0 0 0 [[583, 847], [875, 1151]] 2.0 3eyg TYR_JAK1-2_HUMAN TYR 1.9e-87 298.9 2 259 258 1020 1021 1022 1024 1026 908 925 929 1000 1002 1001 1003 1063 1051 1046 1045 1044 1043 1042 1041 1040 957 Tyrosine-protein kinase JAK1
TYR JAK2-2 JAK2_HUMAN 3FUPA O60674 843 1132 1132.0 MI1:1 Type1 Inactive DFGin 6.225 13.432 ABAminus -116.05, -10.27 -157.31, 141.86 -130.25, 26.52 298.67, 97.27 -56.05, -29.03 in-in in 8.532 Saltbr-in 2.813 HRD-in -69.41, -60.51 90.73, 3.04 in-in-in SNCiii in-in ActLoopNT-in 2.788 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -103.46, 121.61 APE9-dihe-in -101.81, 146.65 APE8-dihe-in -75.99, 69.83 APE8-rot-na 29.05 APE67-dihe-in -81.62, -2.38 -64.51, -21.49 APE12-dist-na 12.388 APE11-dist-na 13.122 APE10-dist-na 12.928 APE9-dist-in 7.819 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.182 0.25 A 293 286 4 0 0 0 [[545, 807], [849, 1125]] 2.0 3fup TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1 260 260 993 994 995 997 999 882 898 902 973 975 974 976 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-2 JAK2_HUMAN 3FUPB O60674 840 1132 1132.0 MI1:1 Type1 Inactive DFGin 6.516 13.542 ABAminus -123.67, 7.61 -151.78, 141.72 -133.31, 23.64 288.75, 96.19 -52.65, -32.8 in-in in 8.296 Saltbr-in 2.807 HRD-in -70.48, -55.18 91.07, -4.94 in-in-in SNCiii in-in ActLoopNT-in 2.924 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -118.61, 115.12 APE9-dihe-in -94.97, 142.02 APE8-dihe-in -78.58, 69.75 APE8-rot-na 27.0 APE67-dihe-in -74.68, 0.84 -67.13, -29.65 APE12-dist-na 12.756 APE11-dist-na 12.389 APE10-dist-na 12.223 APE9-dist-in 7.705 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.182 0.25 B 293 289 4 0 0 0 [[545, 807], [849, 1125]] 2.0 3fup TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1 260 260 993 994 995 997 999 882 898 902 973 975 974 976 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK3-2 JAK3_HUMAN 3LXKA P52333 815 1098 1124.0 MI1:1125 Type1 Inactive DFGin 6.065 13.017 ABAminus -128.16, 7.24 -148.97, 145.15 -138.77, 31.19 300.52, 88.17 -60.03, -27.75 in-in in 8.251 Saltbr-in 2.756 HRD-in -78.64, -46.72 70.97, -5.63 in-in-out SNCiio in-out ActLoopNT-in 2.84 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -118.3, 17.09 APE9-dihe-in -92.59, 156.17 APE8-dihe-in -54.3, 131.46 APE8-rot-na 335.17 APE67-dihe-in -82.42, -7.27 -71.07, -8.83 APE12-dist-na 14.268 APE11-dist-na 9.922 APE10-dist-na 10.505 APE9-dist-in 7.209 C1048S None None XRAY 2.0 0.205 0.265 A 327 279 5 0 0 0 [[521, 779], [822, 1097]] 2.0 3lxk TYR_JAK3-2_HUMAN TYR 3.2e-81 278.4 1 260 260 966 967 968 970 972 855 871 875 946 948 947 949 1009 997 992 991 990 989 988 987 986 903 Tyrosine-protein kinase JAK3
TYR TYK2-2 TYK2_HUMAN 3LXNA P29597 888 1178 1187.0 MI1:1 Type1 Inactive DFGin 6.778 13.332 ABAminus -117.22, 6.36 -151.94, 138.12 -128.49, 13.86 297.94, 89.56 -49.5, -27.28 in-in in 8.295 Saltbr-in 2.708 HRD-in -87.77, -47.96 70.31, 6.78 in-in-out SNCiio in-out ActLoopNT-in 2.861 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -96.07, 9.43 APE9-dihe-in -67.55, 131.78 APE8-dihe-in -75.77, 74.58 APE8-rot-na 30.81 APE67-dihe-in -69.79, -1.49 -61.82, -32.12 APE12-dist-na 999.0 APE11-dist-na 12.295 APE10-dist-na 9.049 APE9-dist-in 6.574 C936A,Q969A,E971A,K972A,C1142A PTR1054 PTR1054 XRAY 2.5 0.223 0.286 A 318 288 3 0 0 3 [[589, 868], [897, 1171]] 2.0 3lxn TYR_TYK2-2_HUMAN TYR 1.1e-81 279.9 2 260 259 1040 1041 1042 1044 1046 930 947 951 1020 1022 1021 1023 1083 1071 1066 1065 1064 1063 1062 1061 1060 979 Non-receptor tyrosine-protein kinase TYK2

Ligand: MI1 (Tofacitinib, Xeljanz)

Total number of chains: 6
Active chains: 0
Total number of genes: 5
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 5 83.3% 3LXNA
DFGin BLAplus 1 16.7% 4OTIA
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
AGC PKN1 PKN1_HUMAN 4OTIA Q16512 606 940 942.0 MI1:61001 Type1 Inactive DFGin 4.779 13.611 BLAplus -100.89, 152.42 49.3, 49.67 -84.2, -8.42 65.57, 87.61 -86.86, -16.27 in-in in 9.597 Saltbr-in 2.577 HRD-in -94.1, -68.68 77.6, -28.44 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none nonTYR APEdihe_aannn APEdist_nnnn APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 999.0 APE8-dihe-none 999.0, 999.0 APE8-rot-none 999.0 APE67-dihe-none 999.0, 999.0 999.0, 999.0 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None TPO774,SEP916 TPO774,SEP916 XRAY 1.93 0.187 0.226 A 341 304 31 0 0 24 [[615, 874]] 1.0 4oti Homo sapiens AGC_PKN1_HUMAN AGC 1.9e-90 308.4 1 260 260 757 758 759 761 763 644 663 667 737 739 738 740 797 785 780 779 778 777 776 775 774 696 Serine/threonine-protein kinase N1
TYR JAK1-2 JAK1_HUMAN 3EYGA P23458 865 1154 1154.0 MI1:1 Type1 Inactive DFGin 6.484 13.585 ABAminus -124.32, 8.36 -155.42, 148.92 -141.71, 28.09 295.61, 92.98 -69.61, -22.8 in-in in 7.772 Saltbr-in 2.871 HRD-in -73.25, -48.81 76.52, 2.4 in-in-out SNCiio in-out ActLoopNT-in 2.829 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -99.1, 4.52 APE9-dihe-in -69.5, 129.84 APE8-dihe-in -77.86, 81.49 APE8-rot-na 30.22 APE67-dihe-in -79.56, -5.41 -59.51, -27.49 APE12-dist-na 10.755 APE11-dist-na 11.055 APE10-dist-na 6.707 APE9-dist-in 5.595 None PTR1034,PTR1035 PTR1034,PTR1035 XRAY 1.9 0.171 0.214 A 290 282 8 0 0 0 [[583, 847], [875, 1151]] 2.0 3eyg Homo sapiens TYR_JAK1-2_HUMAN TYR 1.9e-87 298.9 2 259 258 1020 1021 1022 1024 1026 908 925 929 1000 1002 1001 1003 1063 1051 1046 1045 1044 1043 1042 1041 1040 957 Tyrosine-protein kinase JAK1
TYR JAK2-2 JAK2_HUMAN 3FUPA O60674 843 1132 1132.0 MI1:1 Type1 Inactive DFGin 6.225 13.432 ABAminus -116.05, -10.27 -157.31, 141.86 -130.25, 26.52 298.67, 97.27 -56.05, -29.03 in-in in 8.532 Saltbr-in 2.813 HRD-in -69.41, -60.51 90.73, 3.04 in-in-in SNCiii in-in ActLoopNT-in 2.788 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -103.46, 121.61 APE9-dihe-in -101.81, 146.65 APE8-dihe-in -75.99, 69.83 APE8-rot-na 29.05 APE67-dihe-in -81.62, -2.38 -64.51, -21.49 APE12-dist-na 12.388 APE11-dist-na 13.122 APE10-dist-na 12.928 APE9-dist-in 7.819 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.182 0.25 A 293 286 4 0 0 0 [[545, 807], [849, 1125]] 2.0 3fup Homo sapiens TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1 260 260 993 994 995 997 999 882 898 902 973 975 974 976 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK2-2 JAK2_HUMAN 3FUPB O60674 840 1132 1132.0 MI1:1 Type1 Inactive DFGin 6.516 13.542 ABAminus -123.67, 7.61 -151.78, 141.72 -133.31, 23.64 288.75, 96.19 -52.65, -32.8 in-in in 8.296 Saltbr-in 2.807 HRD-in -70.48, -55.18 91.07, -4.94 in-in-in SNCiii in-in ActLoopNT-in 2.924 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -118.61, 115.12 APE9-dihe-in -94.97, 142.02 APE8-dihe-in -78.58, 69.75 APE8-rot-na 27.0 APE67-dihe-in -74.68, 0.84 -67.13, -29.65 APE12-dist-na 12.756 APE11-dist-na 12.389 APE10-dist-na 12.223 APE9-dist-in 7.705 N1129Q PTR1007,PTR1008 PTR1007,PTR1008 XRAY 2.4 0.182 0.25 B 293 289 4 0 0 0 [[545, 807], [849, 1125]] 2.0 3fup Homo sapiens TYR_JAK2-2_HUMAN TYR 2.4e-87 298.5 1 260 260 993 994 995 997 999 882 898 902 973 975 974 976 1036 1024 1019 1018 1017 1016 1015 1014 1013 930 Tyrosine-protein kinase JAK2
TYR JAK3-2 JAK3_HUMAN 3LXKA P52333 815 1098 1124.0 MI1:1125 Type1 Inactive DFGin 6.065 13.017 ABAminus -128.16, 7.24 -148.97, 145.15 -138.77, 31.19 300.52, 88.17 -60.03, -27.75 in-in in 8.251 Saltbr-in 2.756 HRD-in -78.64, -46.72 70.97, -5.63 in-in-out SNCiio in-out ActLoopNT-in 2.84 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -118.3, 17.09 APE9-dihe-in -92.59, 156.17 APE8-dihe-in -54.3, 131.46 APE8-rot-na 335.17 APE67-dihe-in -82.42, -7.27 -71.07, -8.83 APE12-dist-na 14.268 APE11-dist-na 9.922 APE10-dist-na 10.505 APE9-dist-in 7.209 C1048S None None XRAY 2.0 0.205 0.265 A 327 279 5 0 0 0 [[521, 779], [822, 1097]] 2.0 3lxk Homo sapiens TYR_JAK3-2_HUMAN TYR 3.2e-81 278.4 1 260 260 966 967 968 970 972 855 871 875 946 948 947 949 1009 997 992 991 990 989 988 987 986 903 Tyrosine-protein kinase JAK3
TYR TYK2-2 TYK2_HUMAN 3LXNA P29597 888 1178 1187.0 MI1:1 Type1 Inactive DFGin 6.778 13.332 ABAminus -117.22, 6.36 -151.94, 138.12 -128.49, 13.86 297.94, 89.56 -49.5, -27.28 in-in in 8.295 Saltbr-in 2.708 HRD-in -87.77, -47.96 70.31, 6.78 in-in-out SNCiio in-out ActLoopNT-in 2.861 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaai APE10-dihe-out -96.07, 9.43 APE9-dihe-in -67.55, 131.78 APE8-dihe-in -75.77, 74.58 APE8-rot-na 30.81 APE67-dihe-in -69.79, -1.49 -61.82, -32.12 APE12-dist-na 999.0 APE11-dist-na 12.295 APE10-dist-na 9.049 APE9-dist-in 6.574 C936A,Q969A,E971A,K972A,C1142A PTR1054 PTR1054 XRAY 2.5 0.223 0.286 A 318 288 3 0 0 3 [[589, 868], [897, 1171]] 2.0 3lxn Homo sapiens TYR_TYK2-2_HUMAN TYR 1.1e-81 279.9 2 260 259 1040 1041 1042 1044 1046 930 947 951 1020 1022 1021 1023 1083 1071 1066 1065 1064 1063 1062 1061 1060 979 Non-receptor tyrosine-protein kinase TYK2

Ligand: MI1 (Tofacitinib, Xeljanz)

Total number of chains: 0
Active chains: 0
Total number of genes: 0
Spatial label Dihedral label Number of Chains Percent Representative
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