Ligand: D7D (Abrocitinib)

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% 6BBVA
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 JAK1-2 JAK1_HUMAN 6BBUA P23458 867 1154 1154.0 D7D:4000 Type1 Inactive DFGin 6.4193 13.3 ABAminus -116.63, 12.94 -152.79, 140.28 -132.74, 24.58 296.65, 83.13 -57.55, -25.0 in-in in 7.6445 Saltbr-in 2.7807 HRD-in -73.12, -50.44 71.69, 3.72 in-in-in SNCiii in-in ActLoopNT-in 2.8608 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -135.84, 101.53 APE9-dihe-in -119.31, 160.09 APE8-dihe-in -78.32, 76.15 APE8-rot-na 30.95 APE67-dihe-in -74.07, -7.36 -55.8, -32.39 APE12-dist-na 9.7484 APE11-dist-na 11.1833 APE10-dist-na 11.2989 APE9-dist-in 6.2631 None PTR1034,PTR1035 PTR1034,PTR1035 XRAY 2.08 0.185 0.213 A 316.0 281.0 7 31 31 0 [[583, 847], [875, 1151]] 2.0 6bbu TYR_JAK1-2_HUMAN TYR 2.6e-87 298.4 2.0 259.0 258.0 1020 1021 1022 1024 1026 908 925 929 1000 1002 1001 1003.0 1063 1051 1046 1045 1044 1043 1042 1041 1040 957 Tyrosine-protein kinase JAK1
TYR JAK2-2 JAK2_HUMAN 6BBVA O60674 843 1131 1132.0 D7D:1201 Type1 Inactive DFGin 6.1985 13.2546 ABAminus -113.98, 5.62 -153.05, 141.18 -132.03, 30.21 297.46, 84.49 -58.98, -27.69 in-in in 8.2957 Saltbr-in 2.7959 HRD-in -69.62, -44.96 69.56, -11.16 in-in-in SNCiii in-in ActLoopNT-in 2.7819 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -57.98, 116.85 APE9-dihe-in -106.89, 148.6 APE8-dihe-in -82.02, 70.74 APE8-rot-na 31.49 APE67-dihe-in -79.85, -2.28 -54.85, -30.11 APE12-dist-na 13.7588 APE11-dist-na 12.4166 APE10-dist-na 12.2316 APE9-dist-in 7.818 None None None XRAY 1.8 0.178 0.215 A 298.0 289.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6bbv TYR_JAK2-2_HUMAN TYR 6.1e-87 297.2 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: D7D (Abrocitinib)

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% 6BBVA
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 JAK1-2 JAK1_HUMAN 6BBUA P23458 867 1154 1154.0 D7D:4000 Type1 Inactive DFGin 6.4193 13.3 ABAminus -116.63, 12.94 -152.79, 140.28 -132.74, 24.58 296.65, 83.13 -57.55, -25.0 in-in in 7.6445 Saltbr-in 2.7807 HRD-in -73.12, -50.44 71.69, 3.72 in-in-in SNCiii in-in ActLoopNT-in 2.8608 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -135.84, 101.53 APE9-dihe-in -119.31, 160.09 APE8-dihe-in -78.32, 76.15 APE8-rot-na 30.95 APE67-dihe-in -74.07, -7.36 -55.8, -32.39 APE12-dist-na 9.7484 APE11-dist-na 11.1833 APE10-dist-na 11.2989 APE9-dist-in 6.2631 None PTR1034,PTR1035 PTR1034,PTR1035 XRAY 2.08 0.185 0.213 A 316.0 281.0 7 31 31 0 [[583, 847], [875, 1151]] 2.0 6bbu Homo sapiens TYR_JAK1-2_HUMAN TYR 2.6e-87 298.4 2.0 259.0 258.0 1020 1021 1022 1024 1026 908 925 929 1000 1002 1001 1003.0 1063 1051 1046 1045 1044 1043 1042 1041 1040 957 Tyrosine-protein kinase JAK1
TYR JAK2-2 JAK2_HUMAN 6BBVA O60674 843 1131 1132.0 D7D:1201 Type1 Inactive DFGin 6.1985 13.2546 ABAminus -113.98, 5.62 -153.05, 141.18 -132.03, 30.21 297.46, 84.49 -58.98, -27.69 in-in in 8.2957 Saltbr-in 2.7959 HRD-in -69.62, -44.96 69.56, -11.16 in-in-in SNCiii in-in ActLoopNT-in 2.7819 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -57.98, 116.85 APE9-dihe-in -106.89, 148.6 APE8-dihe-in -82.02, 70.74 APE8-rot-na 31.49 APE67-dihe-in -79.85, -2.28 -54.85, -30.11 APE12-dist-na 13.7588 APE11-dist-na 12.4166 APE10-dist-na 12.2316 APE9-dist-in 7.818 None None None XRAY 1.8 0.178 0.215 A 298.0 289.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 6bbv Homo sapiens TYR_JAK2-2_HUMAN TYR 6.1e-87 297.2 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: D7D (Abrocitinib)

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