Ligand: C87 (Momelotinib)

Total number of chains: 3
Active chains: 0
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 1 33.3% 8BXHA
DFGin BLAminus 1 33.3% 7NNSB
DFGout BBAminus 1 33.3% 6FDZU
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 ULK3 ULK3_HUMAN 6FDZU Q6PHR2 8 274 472.0 C87:301 Type1 Inactive DFGout 16.5526 10.5145 BBAminus -120.49, 158.43 -115.91, 98.45 -81.95, -5.01 269.43, 36.27 -131.59, 73.69 out-out out 14.553 Saltbr-out 12.5681 HRD-out 48.3, 57.37 -83.36, -176.25 out-out-out SNCooo out-out ActLoopNT-out 11.3803 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iooo APE10-dihe-na -113.87, 147.15 APE9-dihe-na 96.12, 142.67 APE8-dihe-in -98.65, 132.78 APE8-rot-out 174.87 APE67-dihe-in -71.05, -17.37 -76.83, -17.63 APE12-dist-in 10.9639 APE11-dist-out 14.5779 APE10-dist-out 11.0027 APE9-dist-out 6.7174 None None None XRAY 2.55 0.234 0.301 U 276.0 265.0 2 27 27 0 [[14, 270]] 1.0 6fdz OTHER_ULK3_HUMAN ULK 2.9e-126 426.0 1.0 256.0 256.0 156 157 158 160 162 44 62 66 134 136 135 137.0 195 183 178 177 176 175 174 173 172 92 Serine/threonine-protein kinase ULK3
TKL ACVR1 ACVR1_HUMAN 7NNSB Q04771 204 499 509.0 C87:507 Type1 Inactive DFGin 8.0596 12.8197 BLAminus -133.17, -176.16 65.22, 65.05 -96.55, 15.24 297.87, 150.85 -66.46, -15.55 in-out in 8.8008 Saltbr-out 5.0944 HRD-in -81.45, -57.24 85.72, -1.07 out-in-out SNCoio in-out ActLoopNT-in 2.9131 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iooi APE10-dihe-na -113.15, 156.87 APE9-dihe-na -64.22, 158.78 APE8-dihe-in -55.79, 124.56 APE8-rot-in 304.92 APE67-dihe-in -55.54, -37.05 -65.15, -36.45 APE12-dist-in 10.4993 APE11-dist-out 6.3196 APE10-dist-out 9.6522 APE9-dist-in 4.5306 Q207D None None XRAY 2.14 0.23 0.269 B 301.0 296.0 0 32 32 0 [[207, 497]] 1.0 7nns TKL_ACVR1_HUMAN TKL 1.9e-85 292.5 2.0 267.0 266.0 353 354 355 357 359 235 248 252 333 335 334 336.0 403 385 380 379 378 377 376 375 374 284 Activin receptor type-1
TYR JAK2-2 JAK2_HUMAN 8BXHA O60674 840 1132 1132.0 C87:61201 Type1 Inactive DFGin 6.1832 13.4799 ABAminus -116.43, -2.68 -151.15, 148.41 -139.57, 22.33 295.88, 95.21 -64.33, -22.57 in-in in 8.4861 Saltbr-in 2.6672 HRD-in -70.75, -47.1 73.22, -3.09 in-in-in SNCiii in-in ActLoopNT-in 2.8141 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -76.87, 128.71 APE9-dihe-in -114.3, 130.49 APE8-dihe-in -78.73, 74.05 APE8-rot-na 31.88 APE67-dihe-in -78.01, -2.31 -59.56, -30.79 APE12-dist-na 10.8241 APE11-dist-na 9.7149 APE10-dist-na 10.3717 APE9-dist-in 7.2509 None PTR1007,PTR1008 PTR1007,PTR1008 XRAY 1.3 0.146 0.168 A 316.0 293.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 8bxh TYR_JAK2-2_HUMAN TYR 3.2e-87 298.1 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: C87 (Momelotinib)

Total number of chains: 3
Active chains: 0
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin ABAminus 1 33.3% 8BXHA
DFGin BLAminus 1 33.3% 7NNSB
DFGout BBAminus 1 33.3% 6FDZU
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 ULK3 ULK3_HUMAN 6FDZU Q6PHR2 8 274 472.0 C87:301 Type1 Inactive DFGout 16.5526 10.5145 BBAminus -120.49, 158.43 -115.91, 98.45 -81.95, -5.01 269.43, 36.27 -131.59, 73.69 out-out out 14.553 Saltbr-out 12.5681 HRD-out 48.3, 57.37 -83.36, -176.25 out-out-out SNCooo out-out ActLoopNT-out 11.3803 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iooo APE10-dihe-na -113.87, 147.15 APE9-dihe-na 96.12, 142.67 APE8-dihe-in -98.65, 132.78 APE8-rot-out 174.87 APE67-dihe-in -71.05, -17.37 -76.83, -17.63 APE12-dist-in 10.9639 APE11-dist-out 14.5779 APE10-dist-out 11.0027 APE9-dist-out 6.7174 None None None XRAY 2.55 0.234 0.301 U 276.0 265.0 2 27 27 0 [[14, 270]] 1.0 6fdz Homo sapiens OTHER_ULK3_HUMAN ULK 2.9e-126 426.0 1.0 256.0 256.0 156 157 158 160 162 44 62 66 134 136 135 137.0 195 183 178 177 176 175 174 173 172 92 Serine/threonine-protein kinase ULK3
TKL ACVR1 ACVR1_HUMAN 7NNSB Q04771 204 499 509.0 C87:507 Type1 Inactive DFGin 8.0596 12.8197 BLAminus -133.17, -176.16 65.22, 65.05 -96.55, 15.24 297.87, 150.85 -66.46, -15.55 in-out in 8.8008 Saltbr-out 5.0944 HRD-in -81.45, -57.24 85.72, -1.07 out-in-out SNCoio in-out ActLoopNT-in 2.9131 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iooi APE10-dihe-na -113.15, 156.87 APE9-dihe-na -64.22, 158.78 APE8-dihe-in -55.79, 124.56 APE8-rot-in 304.92 APE67-dihe-in -55.54, -37.05 -65.15, -36.45 APE12-dist-in 10.4993 APE11-dist-out 6.3196 APE10-dist-out 9.6522 APE9-dist-in 4.5306 Q207D None None XRAY 2.14 0.23 0.269 B 301.0 296.0 0 32 32 0 [[207, 497]] 1.0 7nns Homo sapiens TKL_ACVR1_HUMAN TKL 1.9e-85 292.5 2.0 267.0 266.0 353 354 355 357 359 235 248 252 333 335 334 336.0 403 385 380 379 378 377 376 375 374 284 Activin receptor type-1
TYR JAK2-2 JAK2_HUMAN 8BXHA O60674 840 1132 1132.0 C87:61201 Type1 Inactive DFGin 6.1832 13.4799 ABAminus -116.43, -2.68 -151.15, 148.41 -139.57, 22.33 295.88, 95.21 -64.33, -22.57 in-in in 8.4861 Saltbr-in 2.6672 HRD-in -70.75, -47.1 73.22, -3.09 in-in-in SNCiii in-in ActLoopNT-in 2.8141 ActLoopCT-in TYR APEdihe_iiiai APEdist_aaai APE10-dihe-in -76.87, 128.71 APE9-dihe-in -114.3, 130.49 APE8-dihe-in -78.73, 74.05 APE8-rot-na 31.88 APE67-dihe-in -78.01, -2.31 -59.56, -30.79 APE12-dist-na 10.8241 APE11-dist-na 9.7149 APE10-dist-na 10.3717 APE9-dist-in 7.2509 None PTR1007,PTR1008 PTR1007,PTR1008 XRAY 1.3 0.146 0.168 A 316.0 293.0 0 31 31 0 [[545, 807], [849, 1125]] 2.0 8bxh Homo sapiens TYR_JAK2-2_HUMAN TYR 3.2e-87 298.1 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: C87 (Momelotinib)

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