Ligand: 9AJ (Fenebrutinib)

Total number of chains: 1
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 1 100.0% 5VFIA
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 BTK BTK_HUMAN 5VFIA Q06187 389 659 659.0 9AJ:701 Type1 Inactive DFGin 6.5486 13.7613 BLBplus -143.36, 153.96 60.49, 23.59 -61.26, 135.3 42.85, 92.4 77.99, -13.58 out-out out 14.4232 Saltbr-out 14.9707 HRD-in -71.46, -59.58 77.98, -9.84 out-out-out SNCooo out-out ActLoopNT-out 7.9475 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -110.2, -1.65 APE9-dihe-in -67.19, 139.63 APE8-dihe-in -76.43, 58.0 APE8-rot-na 29.74 APE67-dihe-in -70.96, -8.66 -49.99, -48.99 APE12-dist-na 17.2786 APE11-dist-na 18.5334 APE10-dist-na 13.6333 APE9-dist-out 8.36 None None None XRAY 1.59 0.189 0.216 A 271.0 271.0 0 29 29 0 [[402, 653]] 1.0 5vfi TYR_BTK_HUMAN TYR 6e-93 316.8 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK

Ligand: 9AJ (Fenebrutinib)

Total number of chains: 3
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 3 100.0% 5VFIA
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 BTK BTK_HUMAN 5VFIA Q06187 389 659 659.0 9AJ:701 Type1 Inactive DFGin 6.5486 13.7613 BLBplus -143.36, 153.96 60.49, 23.59 -61.26, 135.3 42.85, 92.4 77.99, -13.58 out-out out 14.4232 Saltbr-out 14.9707 HRD-in -71.46, -59.58 77.98, -9.84 out-out-out SNCooo out-out ActLoopNT-out 7.9475 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -110.2, -1.65 APE9-dihe-in -67.19, 139.63 APE8-dihe-in -76.43, 58.0 APE8-rot-na 29.74 APE67-dihe-in -70.96, -8.66 -49.99, -48.99 APE12-dist-na 17.2786 APE11-dist-na 18.5334 APE10-dist-na 13.6333 APE9-dist-out 8.36 None None None XRAY 1.59 0.189 0.216 A 271.0 271.0 0 29 29 0 [[402, 653]] 1.0 5vfi Homo sapiens TYR_BTK_HUMAN TYR 6e-93 316.8 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK
TYR BTK BTK_MOUSE 8S93A P35991 1 659 659.0 9AJ:60701 Type1 Inactive DFGin 5.613 14.0422 BLBplus -138.68, 161.71 56.66, 47.49 -90.96, 127.53 49.22, 88.62 76.51, 0.36 out-none out 14.4956 Saltbr-none 999.0 HRD-in -85.34, -48.23 72.28, -3.13 none-out-out SNCnoo out-out ActLoopNT-out 8.0076 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -98.7, -4.82 APE9-dihe-in -69.1, 134.65 APE8-dihe-in -78.27, 78.56 APE8-rot-na 30.94 APE67-dihe-in -72.61, -7.52 -67.45, -38.51 APE12-dist-na 17.6112 APE11-dist-na 19.3217 APE10-dist-na 14.1247 APE9-dist-out 9.1621 Q91A,I92A,I94A,I95A,K430R,L542M,S543T,V555T,R562K,S564A,P565S,Y617P None None XRAY 2.1 0.201 0.246 A 457.0 422.0 0 29 29 0 [[402, 653]] 1.0 8s93 Mus musculus TYR_BTK_MOUSE TYR 5.9e-92 313.7 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK
TYR BTK BTK_MOUSE 8GMBA P35991 214 659 659.0 9AJ:701 Type1 Inactive DFGin 5.509 12.6987 BLBplus -147.75, 172.59 51.29, 39.7 -66.24, 115.12 38.31, 84.34 67.51, 23.9 out-none out 16.0609 Saltbr-none 999.0 HRD-in -54.37, -39.85 77.19, -42.53 none-out-out SNCnoo out-out ActLoopNT-out 7.9557 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -78.99, 5.07 APE9-dihe-in -74.2, 132.98 APE8-dihe-in -77.72, 77.83 APE8-rot-na 351.22 APE67-dihe-in -56.74, -42.39 -65.52, -27.41 APE12-dist-na 17.4083 APE11-dist-na 19.2639 APE10-dist-na 14.5006 APE9-dist-out 9.5597 E298A,K300A,E301A,A384P,S386P,T387P,A388P,L390F,K430R,L542M,S543T,V555T,R562K,S564A,P565S,Y617P None None XRAY 3.4 0.273 0.289 A 659.0 438.0 0 29 29 0 [[402, 653]] 1.0 8gmb Mus musculus TYR_BTK_MOUSE TYR 1.4e-91 312.6 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK

Ligand: 9AJ (Fenebrutinib)

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 2 100.0% 8S93A
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 BTK BTK_MOUSE 8S93A P35991 1 659 659.0 9AJ:60701 Type1 Inactive DFGin 5.613 14.0422 BLBplus -138.68, 161.71 56.66, 47.49 -90.96, 127.53 49.22, 88.62 76.51, 0.36 out-none out 14.4956 Saltbr-none 999.0 HRD-in -85.34, -48.23 72.28, -3.13 none-out-out SNCnoo out-out ActLoopNT-out 8.0076 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -98.7, -4.82 APE9-dihe-in -69.1, 134.65 APE8-dihe-in -78.27, 78.56 APE8-rot-na 30.94 APE67-dihe-in -72.61, -7.52 -67.45, -38.51 APE12-dist-na 17.6112 APE11-dist-na 19.3217 APE10-dist-na 14.1247 APE9-dist-out 9.1621 Q91A,I92A,I94A,I95A,K430R,L542M,S543T,V555T,R562K,S564A,P565S,Y617P None None XRAY 2.1 0.201 0.246 A 457.0 422.0 0 29 29 0 [[402, 653]] 1.0 8s93 Mus musculus TYR_BTK_MOUSE TYR 5.9e-92 313.7 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK
TYR BTK BTK_MOUSE 8GMBA P35991 214 659 659.0 9AJ:701 Type1 Inactive DFGin 5.509 12.6987 BLBplus -147.75, 172.59 51.29, 39.7 -66.24, 115.12 38.31, 84.34 67.51, 23.9 out-none out 16.0609 Saltbr-none 999.0 HRD-in -54.37, -39.85 77.19, -42.53 none-out-out SNCnoo out-out ActLoopNT-out 7.9557 ActLoopCT-out TYR APEdihe_oiiai APEdist_aaao APE10-dihe-out -78.99, 5.07 APE9-dihe-in -74.2, 132.98 APE8-dihe-in -77.72, 77.83 APE8-rot-na 351.22 APE67-dihe-in -56.74, -42.39 -65.52, -27.41 APE12-dist-na 17.4083 APE11-dist-na 19.2639 APE10-dist-na 14.5006 APE9-dist-out 9.5597 E298A,K300A,E301A,A384P,S386P,T387P,A388P,L390F,K430R,L542M,S543T,V555T,R562K,S564A,P565S,Y617P None None XRAY 3.4 0.273 0.289 A 659.0 438.0 0 29 29 0 [[402, 653]] 1.0 8gmb Mus musculus TYR_BTK_MOUSE TYR 1.4e-91 312.6 1.0 258.0 258.0 538 539 540 542 544 430 445 449 518 520 519 521.0 579 567 562 561 560 559 558 557 556 475 Tyrosine-protein kinase BTK