Ligand: NJV (Selonsertib)

Total number of chains: 4
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 4 100.0% 6OYTD
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
STE MAP3K5 M3K5_HUMAN 6OYTA Q99683 667 939 1374.0 NJV:61001 Type1 None DFGin 5.681 13.3513 BLAminus -125.18, 173.88 59.78, 86.22 -94.31, 25.78 300.06, 101.7 -62.97, -32.35 in-in in 8.8318 Saltbr-in 2.26 HRD-in -73.98, -49.46 76.75, 0.8 in-in-none SNCiin in-none ActLoopNT-in 2.9792 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 None None XRAY 2.824 0.235 0.29 A 280.0 221.0 52 28 8 20 [[678, 938]] 1.0 6oyt STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTB Q99683 670 939 1374.0 NJV:61001 Type1 Inactive DFGin 6.0645 13.6194 BLAminus -123.67, 174.71 58.76, 86.33 -94.62, 25.23 301.23, 87.02 -61.68, -31.79 in-in in 8.4332 Saltbr-in 3.1066 HRD-in -71.92, -47.68 75.96, 1.56 in-in-out SNCiio in-out ActLoopNT-in 3.0757 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -174.48 APE8-dihe-out -87.75, -23.66 APE8-rot-out 185.17 APE67-dihe-in -68.87, -21.84 -52.56, -42.36 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 10.2642 None None None XRAY 2.824 0.235 0.29 B 280.0 238.0 32 28 18 10 [[678, 938]] 1.0 6oyt STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTC Q99683 671 938 1374.0 NJV:61001 Type1 None DFGin 6.0793 13.4891 BLAminus -119.54, 172.14 56.5, 86.88 -93.47, 25.36 302.99, 99.79 -64.69, -32.12 in-in in 8.321 Saltbr-in 2.5287 HRD-in -71.89, -48.46 74.08, 0.71 in-in-none SNCiin in-none ActLoopNT-in 3.2753 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 -57.69, -21.53 999.0, -119.28 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None None None XRAY 2.824 0.235 0.29 C 280.0 236.0 32 28 15 13 [[678, 938]] 1.0 6oyt STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTD Q99683 667 939 1374.0 NJV:61002 Type1 None DFGin 5.873 13.6012 BLAminus -124.35, 174.62 60.77, 86.25 -96.47, 25.37 301.41, 82.49 -61.64, -30.64 in-in in 9.0669 Saltbr-in 2.5087 HRD-in -72.35, -49.7 75.51, 0.65 in-in-none SNCiin in-none ActLoopNT-in 2.8182 ActLoopCT-none nonTYR APEdihe_aaiii APEdist_nnni APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -134.49 APE8-dihe-in -107.42, 132.24 APE8-rot-in 319.21 APE67-dihe-in -73.68, -28.35 -46.85, -37.68 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-in 3.788 None None None XRAY 2.824 0.235 0.29 D 280.0 250.0 23 28 18 10 [[678, 938]] 1.0 6oyt STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5

Ligand: NJV (Selonsertib)

Total number of chains: 4
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 4 100.0% 6OYTD
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
STE MAP3K5 M3K5_HUMAN 6OYTA Q99683 667 939 1374.0 NJV:61001 Type1 None DFGin 5.681 13.3513 BLAminus -125.18, 173.88 59.78, 86.22 -94.31, 25.78 300.06, 101.7 -62.97, -32.35 in-in in 8.8318 Saltbr-in 2.26 HRD-in -73.98, -49.46 76.75, 0.8 in-in-none SNCiin in-none ActLoopNT-in 2.9792 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 None None XRAY 2.824 0.235 0.29 A 280.0 221.0 52 28 8 20 [[678, 938]] 1.0 6oyt Homo sapiens STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTB Q99683 670 939 1374.0 NJV:61001 Type1 Inactive DFGin 6.0645 13.6194 BLAminus -123.67, 174.71 58.76, 86.33 -94.62, 25.23 301.23, 87.02 -61.68, -31.79 in-in in 8.4332 Saltbr-in 3.1066 HRD-in -71.92, -47.68 75.96, 1.56 in-in-out SNCiio in-out ActLoopNT-in 3.0757 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -174.48 APE8-dihe-out -87.75, -23.66 APE8-rot-out 185.17 APE67-dihe-in -68.87, -21.84 -52.56, -42.36 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 10.2642 None None None XRAY 2.824 0.235 0.29 B 280.0 238.0 32 28 18 10 [[678, 938]] 1.0 6oyt Homo sapiens STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTC Q99683 671 938 1374.0 NJV:61001 Type1 None DFGin 6.0793 13.4891 BLAminus -119.54, 172.14 56.5, 86.88 -93.47, 25.36 302.99, 99.79 -64.69, -32.12 in-in in 8.321 Saltbr-in 2.5287 HRD-in -71.89, -48.46 74.08, 0.71 in-in-none SNCiin in-none ActLoopNT-in 3.2753 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 -57.69, -21.53 999.0, -119.28 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-none 999.0 None None None XRAY 2.824 0.235 0.29 C 280.0 236.0 32 28 15 13 [[678, 938]] 1.0 6oyt Homo sapiens STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5
STE MAP3K5 M3K5_HUMAN 6OYTD Q99683 667 939 1374.0 NJV:61002 Type1 None DFGin 5.873 13.6012 BLAminus -124.35, 174.62 60.77, 86.25 -96.47, 25.37 301.41, 82.49 -61.64, -30.64 in-in in 9.0669 Saltbr-in 2.5087 HRD-in -72.35, -49.7 75.51, 0.65 in-in-none SNCiin in-none ActLoopNT-in 2.8182 ActLoopCT-none nonTYR APEdihe_aaiii APEdist_nnni APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -134.49 APE8-dihe-in -107.42, 132.24 APE8-rot-in 319.21 APE67-dihe-in -73.68, -28.35 -46.85, -37.68 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-in 3.788 None None None XRAY 2.824 0.235 0.29 D 280.0 250.0 23 28 18 10 [[678, 938]] 1.0 6oyt Homo sapiens STE_MAP3K5_HUMAN STE 5e-81 277.8 5.0 257.0 253.0 821 822 823 825 827 709 725 729 800 802 801 803.0 863 849 844 843 842 841 840 839 838 755 Mitogen-activated protein kinase kinase kinase 5

Ligand: NJV (Selonsertib)

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