Ligand: A5B (Alisertib)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBminus 2 66.7% 5IA0B
DFGin BLAminus 1 33.3% 5IA0A
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 EPHA2 EPHA2_HUMAN 5IA0A P29317 604 889 976.0 A5B:1001 Type1 None DFGin 5.7495 15.2251 BLAminus -131.01, -155.76 61.65, 69.41 -104.69, 91.97 299.22, 100.6 -172.83, 999.0 in-in in 7.988 Saltbr-in 3.0566 HRD-in -80.45, -46.02 73.5, -13.13 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 103.13 APE8-dihe-in -95.39, 103.1 APE8-rot-na 22.72 APE67-dihe-in -72.64, -3.49 -61.44, -50.98 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 7.6378 None None None XRAY 1.948 0.194 0.225 A 306.0 263.0 23 31 12 19 [[613, 873]] 1.0 5ia0 TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2
TYR EPHA2 EPHA2_HUMAN 5IA0B P29317 600 882 976.0 A5B:1001 Type1 Inactive DFGin 5.5534 15.3842 BLBminus -126.96, -156.55 64.03, 67.0 -103.77, 142.3 299.95, 99.48 123.44, 148.27 in-in in 8.0855 Saltbr-in 3.2301 HRD-in -74.38, -46.39 76.24, -14.79 in-out-none SNCion out-none ActLoopNT-out 10.8366 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 107.19 APE8-dihe-in -66.68, 140.21 APE8-rot-na 27.23 APE67-dihe-in -76.07, -2.43 -63.36, -38.82 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 5.3318 None None None XRAY 1.948 0.194 0.225 B 306.0 266.0 17 31 17 14 [[613, 873]] 1.0 5ia0 TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2
TYR EPHA2 EPHA2_HUMAN 5IA0C P29317 600 890 976.0 A5B:1001 Type1 Inactive DFGin 6.3391 15.0267 BLBminus -132.95, -162.71 63.9, 70.2 -105.45, 159.62 303.48, 101.06 149.65, -160.59 in-in in 8.3563 Saltbr-in 2.6417 HRD-in -77.84, -43.14 69.2, -7.06 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none TYR APEdihe_nnnai APEdist_aaan APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 999.0 APE8-dihe-none 999.0, 48.26 APE8-rot-na 27.02 APE67-dihe-in -80.71, 0.8 -57.19, -48.59 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-none 999.0 None None None XRAY 1.948 0.194 0.225 C 306.0 269.0 22 31 13 18 [[613, 873]] 1.0 5ia0 TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2

Ligand: A5B (Alisertib)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBminus 2 66.7% 5IA0B
DFGin BLAminus 1 33.3% 5IA0A
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 EPHA2 EPHA2_HUMAN 5IA0A P29317 604 889 976.0 A5B:1001 Type1 None DFGin 5.7495 15.2251 BLAminus -131.01, -155.76 61.65, 69.41 -104.69, 91.97 299.22, 100.6 -172.83, 999.0 in-in in 7.988 Saltbr-in 3.0566 HRD-in -80.45, -46.02 73.5, -13.13 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 103.13 APE8-dihe-in -95.39, 103.1 APE8-rot-na 22.72 APE67-dihe-in -72.64, -3.49 -61.44, -50.98 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 7.6378 None None None XRAY 1.948 0.194 0.225 A 306.0 263.0 23 31 12 19 [[613, 873]] 1.0 5ia0 Homo sapiens TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2
TYR EPHA2 EPHA2_HUMAN 5IA0B P29317 600 882 976.0 A5B:1001 Type1 Inactive DFGin 5.5534 15.3842 BLBminus -126.96, -156.55 64.03, 67.0 -103.77, 142.3 299.95, 99.48 123.44, 148.27 in-in in 8.0855 Saltbr-in 3.2301 HRD-in -74.38, -46.39 76.24, -14.79 in-out-none SNCion out-none ActLoopNT-out 10.8366 ActLoopCT-none TYR APEdihe_nniai APEdist_aaai APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 107.19 APE8-dihe-in -66.68, 140.21 APE8-rot-na 27.23 APE67-dihe-in -76.07, -2.43 -63.36, -38.82 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-in 5.3318 None None None XRAY 1.948 0.194 0.225 B 306.0 266.0 17 31 17 14 [[613, 873]] 1.0 5ia0 Homo sapiens TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2
TYR EPHA2 EPHA2_HUMAN 5IA0C P29317 600 890 976.0 A5B:1001 Type1 Inactive DFGin 6.3391 15.0267 BLBminus -132.95, -162.71 63.9, 70.2 -105.45, 159.62 303.48, 101.06 149.65, -160.59 in-in in 8.3563 Saltbr-in 2.6417 HRD-in -77.84, -43.14 69.2, -7.06 in-none-none SNCinn none-none ActLoopNT-none 999.0 ActLoopCT-none TYR APEdihe_nnnai APEdist_aaan APE10-dihe-none 999.0, 999.0 APE9-dihe-none 999.0, 999.0 APE8-dihe-none 999.0, 48.26 APE8-rot-na 27.02 APE67-dihe-in -80.71, 0.8 -57.19, -48.59 APE12-dist-na 999.0 APE11-dist-na 999.0 APE10-dist-na 999.0 APE9-dist-none 999.0 None None None XRAY 1.948 0.194 0.225 C 306.0 269.0 22 31 13 18 [[613, 873]] 1.0 5ia0 Homo sapiens TYR_EPHA2_HUMAN TYR 5.5e-108 366.1 2.0 261.0 260.0 756 757 758 760 762 646 663 667 736 738 737 739.0 799 787 782 781 780 779 778 777 776 693 Ephrin type-A receptor 2

Ligand: A5B (Alisertib)

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