Ligand: 032 (Vemurafenib)

Total number of chains: 5
Active chains: 0
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAplus 5 100.0% 4RZVB
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
TKL BRAF BRAF_HUMAN 4RZVA P15056 449 721 766.0 032:801 Type1.5_Back Inactive DFGin 6.6235 12.87 BLAplus -130.91, -172.9 60.6, 24.8 -98.53, -10.69 57.76, 91.05 -69.22, 172.66 out-out out 12.6437 Saltbr-out 10.2579 HRD-in -67.58, -51.33 73.51, -5.96 out-out-out SNCooo out-out ActLoopNT-out 7.1085 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nioo APE10-dihe-na -135.17, 121.31 APE9-dihe-na -132.69, 47.25 APE8-dihe-in -116.19, 105.13 APE8-rot-in 306.78 APE67-dihe-in -65.92, -31.75 -100.96, -1.47 APE12-dist-none 999.0 APE11-dist-in 13.566 APE10-dist-out 15.1689 APE9-dist-out 10.3023 R509H,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G None None XRAY 2.994 0.207 0.267 A 281.0 261.0 12 30 18 12 [[457, 716]] 1.0 4rzv TKL_BRAF_HUMAN TKL 7.2e-84 287.4 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL BRAF BRAF_HUMAN 4RZVB P15056 449 722 766.0 032:801 Type1.5_Back Inactive DFGin 6.4703 12.8347 BLAplus -121.2, 178.65 56.71, 36.71 -99.28, -19.01 59.27, 87.57 -68.87, 172.54 out-out out 12.328 Saltbr-out 11.6697 HRD-in -71.84, -50.61 63.03, 10.44 out-out-out SNCooo out-out ActLoopNT-out 6.7429 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iioo APE10-dihe-na -82.65, 28.28 APE9-dihe-na -100.48, -28.28 APE8-dihe-in -136.49, 95.01 APE8-rot-in 296.61 APE67-dihe-in -55.46, -18.41 -85.27, -21.3 APE12-dist-in 13.178 APE11-dist-in 13.8156 APE10-dist-out 18.8471 APE9-dist-out 11.1658 R509H,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G None None XRAY 2.994 0.207 0.267 B 281.0 271.0 3 30 30 0 [[457, 716]] 1.0 4rzv TKL_BRAF_HUMAN TKL 7.2e-84 287.4 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL BRAF BRAF_HUMAN 3OG7A P15056 449 720 766.0 032:1 Type1.5_Back Inactive DFGin 5.3598 13.446 BLAplus -137.59, -179.01 76.97, 18.21 -89.25, -11.03 54.09, 93.51 -42.45, 999.0 out-out out 11.2419 Saltbr-out 8.406 HRD-in -57.13, -46.63 78.91, -15.01 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -115.54 APE8-dihe-in -81.75, 114.02 APE8-rot-out 53.56 APE67-dihe-in -69.21, -23.46 -108.29, -5.23 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 10.2616 K522A,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E None None XRAY 2.45 0.214 0.258 A 289.0 247.0 25 30 12 18 [[457, 716]] 1.0 3og7 TKL_BRAF_HUMAN TKL 1.2e-83 286.6 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL MAP3K20 M3K20_HUMAN 5HESB Q9NYL2 7 298 800.0 032:401 Type1 Inactive DFGin 6.4097 13.0233 BLAplus -143.58, 177.64 72.44, 21.16 -87.16, -28.78 42.57, 80.13 -79.68, 999.0 out-out out 13.6139 Saltbr-out 12.2528 HRD-in -72.66, -57.27 76.35, 0.44 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaoii APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -8.17 APE8-dihe-out -112.48, -1.68 APE8-rot-in 299.88 APE67-dihe-in -59.28, -26.85 -56.83, -32.0 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 12.6111 None TPO161 TPO161 XRAY 2.14 0.18 0.226 B 307.0 278.0 14 26 12 14 [[16, 262]] 1.0 5hes TKL_MAP3K20_HUMAN TKL 1.2e-78 270.5 2.0 266.0 265.0 150 151 152 154 156 45 53 57 130 132 131 133.0 188 176 171 170 169 168 167 166 165 83 Mitogen-activated protein kinase kinase kinase 20
TKL MAP3K20 M3K20_HUMAN 5HESA Q9NYL2 6 299 800.0 032:401 Type1.5_Back Inactive DFGin 6.5083 12.9465 BLAplus -149.3, -178.78 72.05, 18.35 -79.29, -13.47 42.54, 81.81 -105.89, 8.43 out-out out 10.3272 Saltbr-out 7.9101 HRD-in -63.65, -61.5 81.63, -14.81 out-out-out SNCooo out-out ActLoopNT-out 8.5311 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 65.01 APE8-dihe-out -130.74, 34.59 APE8-rot-out 64.32 APE67-dihe-in -59.25, -25.49 -57.81, -30.45 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 12.632 None TPO161 TPO161 XRAY 2.14 0.18 0.226 A 307.0 288.0 6 26 20 6 [[16, 262]] 1.0 5hes TKL_MAP3K20_HUMAN TKL 1.2e-78 270.5 2.0 266.0 265.0 150 151 152 154 156 45 53 57 130 132 131 133.0 188 176 171 170 169 168 167 166 165 83 Mitogen-activated protein kinase kinase kinase 20

Ligand: 032 (Vemurafenib)

Total number of chains: 5
Active chains: 0
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAplus 5 100.0% 4RZVB
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
TKL BRAF BRAF_HUMAN 4RZVA P15056 449 721 766.0 032:801 Type1.5_Back Inactive DFGin 6.6235 12.87 BLAplus -130.91, -172.9 60.6, 24.8 -98.53, -10.69 57.76, 91.05 -69.22, 172.66 out-out out 12.6437 Saltbr-out 10.2579 HRD-in -67.58, -51.33 73.51, -5.96 out-out-out SNCooo out-out ActLoopNT-out 7.1085 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nioo APE10-dihe-na -135.17, 121.31 APE9-dihe-na -132.69, 47.25 APE8-dihe-in -116.19, 105.13 APE8-rot-in 306.78 APE67-dihe-in -65.92, -31.75 -100.96, -1.47 APE12-dist-none 999.0 APE11-dist-in 13.566 APE10-dist-out 15.1689 APE9-dist-out 10.3023 R509H,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G None None XRAY 2.994 0.207 0.267 A 281.0 261.0 12 30 18 12 [[457, 716]] 1.0 4rzv Homo sapiens TKL_BRAF_HUMAN TKL 7.2e-84 287.4 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL BRAF BRAF_HUMAN 4RZVB P15056 449 722 766.0 032:801 Type1.5_Back Inactive DFGin 6.4703 12.8347 BLAplus -121.2, 178.65 56.71, 36.71 -99.28, -19.01 59.27, 87.57 -68.87, 172.54 out-out out 12.328 Saltbr-out 11.6697 HRD-in -71.84, -50.61 63.03, 10.44 out-out-out SNCooo out-out ActLoopNT-out 6.7429 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_iioo APE10-dihe-na -82.65, 28.28 APE9-dihe-na -100.48, -28.28 APE8-dihe-in -136.49, 95.01 APE8-rot-in 296.61 APE67-dihe-in -55.46, -18.41 -85.27, -21.3 APE12-dist-in 13.178 APE11-dist-in 13.8156 APE10-dist-out 18.8471 APE9-dist-out 11.1658 R509H,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G None None XRAY 2.994 0.207 0.267 B 281.0 271.0 3 30 30 0 [[457, 716]] 1.0 4rzv Homo sapiens TKL_BRAF_HUMAN TKL 7.2e-84 287.4 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL BRAF BRAF_HUMAN 3OG7A P15056 449 720 766.0 032:1 Type1.5_Back Inactive DFGin 5.3598 13.446 BLAplus -137.59, -179.01 76.97, 18.21 -89.25, -11.03 54.09, 93.51 -42.45, 999.0 out-out out 11.2419 Saltbr-out 8.406 HRD-in -57.13, -46.63 78.91, -15.01 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -115.54 APE8-dihe-in -81.75, 114.02 APE8-rot-out 53.56 APE67-dihe-in -69.21, -23.46 -108.29, -5.23 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 10.2616 K522A,I543A,I544S,I551K,Q562R,L588N,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E None None XRAY 2.45 0.214 0.258 A 289.0 247.0 25 30 12 18 [[457, 716]] 1.0 3og7 Homo sapiens TKL_BRAF_HUMAN TKL 1.2e-83 286.6 4.0 267.0 264.0 593 594 595 597 599 483 501 505 573 575 574 576.0 638 623 618 617 616 615 614 613 612 530 Serine/threonine-protein kinase B-raf
TKL MAP3K20 M3K20_HUMAN 5HESB Q9NYL2 7 298 800.0 032:401 Type1 Inactive DFGin 6.4097 13.0233 BLAplus -143.58, 177.64 72.44, 21.16 -87.16, -28.78 42.57, 80.13 -79.68, 999.0 out-out out 13.6139 Saltbr-out 12.2528 HRD-in -72.66, -57.27 76.35, 0.44 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaoii APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, -8.17 APE8-dihe-out -112.48, -1.68 APE8-rot-in 299.88 APE67-dihe-in -59.28, -26.85 -56.83, -32.0 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 12.6111 None TPO161 TPO161 XRAY 2.14 0.18 0.226 B 307.0 278.0 14 26 12 14 [[16, 262]] 1.0 5hes Homo sapiens TKL_MAP3K20_HUMAN TKL 1.2e-78 270.5 2.0 266.0 265.0 150 151 152 154 156 45 53 57 130 132 131 133.0 188 176 171 170 169 168 167 166 165 83 Mitogen-activated protein kinase kinase kinase 20
TKL MAP3K20 M3K20_HUMAN 5HESA Q9NYL2 6 299 800.0 032:401 Type1.5_Back Inactive DFGin 6.5083 12.9465 BLAplus -149.3, -178.78 72.05, 18.35 -79.29, -13.47 42.54, 81.81 -105.89, 8.43 out-out out 10.3272 Saltbr-out 7.9101 HRD-in -63.65, -61.5 81.63, -14.81 out-out-out SNCooo out-out ActLoopNT-out 8.5311 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_nnno APE10-dihe-na 999.0, 999.0 APE9-dihe-na 999.0, 65.01 APE8-dihe-out -130.74, 34.59 APE8-rot-out 64.32 APE67-dihe-in -59.25, -25.49 -57.81, -30.45 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 12.632 None TPO161 TPO161 XRAY 2.14 0.18 0.226 A 307.0 288.0 6 26 20 6 [[16, 262]] 1.0 5hes Homo sapiens TKL_MAP3K20_HUMAN TKL 1.2e-78 270.5 2.0 266.0 265.0 150 151 152 154 156 45 53 57 130 132 131 133.0 188 176 171 170 169 168 167 166 165 83 Mitogen-activated protein kinase kinase kinase 20

Ligand: 032 (Vemurafenib)

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