| 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 | ITK | ITK_HUMAN | 4MF0A | Q08881 | 357 | 619 | 620.0 | 29Z:701 | Type1 | Inactive | DFGin | 7.1006 | 14.4248 | BLAplus | -143.98, 170.19 | 56.85, 56.33 | -101.39, -51.6 | 26.45, 98.65 | -110.48, 47.98 | out-out | out | 13.7182 | Saltbr-out | 14.166 | HRD-in | -56.64, -44.55 | 74.19, -20.92 | out-none-none | SNConn | 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, -32.27 | APE8-rot-na | 25.9 | APE67-dihe-in | -64.12, -28.5 | -67.87, -25.3 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | Y512E | None | None | XRAY | 2.67 | 0.215 | 0.268 | A | 266.0 | 240.0 | 23 | 29 | 13 | 16 | [[363, 614]] | 1.0 | 4mf0 | TYR_ITK_HUMAN | TYR | 2.1e-92 | 315.0 | 1.0 | 260.0 | 260.0 | 499 | 500 | 501 | 503 | 505 | 391 | 406 | 410 | 479 | 481 | 480 | 482.0 | 540 | 528 | 523 | 522 | 521 | 520 | 519 | 518 | 517 | 436 | Tyrosine-protein kinase ITK/TSK |
| TYR | ITK | ITK_HUMAN | 4MF0B | Q08881 | 357 | 619 | 620.0 | 29Z:701 | Type1 | Inactive | DFGin | 6.8221 | 14.6295 | None | -147.79, -179.99 | 59.06, 76.1 | -152.71, 999.0 | 51.7, 89.28 | 999.0, 999.0 | out-out | out | 13.6042 | Saltbr-out | 14.5985 | HRD-in | -57.08, -45.93 | 79.95, -24.32 | out-none-none | SNConn | 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, -2.72 | APE8-rot-na | 30.57 | APE67-dihe-in | -60.16, -25.12 | -59.46, -35.23 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | Y512E | None | None | XRAY | 2.67 | 0.215 | 0.268 | B | 266.0 | 237.0 | 26 | 29 | 10 | 19 | [[363, 614]] | 1.0 | 4mf0 | TYR_ITK_HUMAN | TYR | 2.1e-92 | 315.0 | 1.0 | 260.0 | 260.0 | 499 | 500 | 501 | 503 | 505 | 391 | 406 | 410 | 479 | 481 | 480 | 482.0 | 540 | 528 | 523 | 522 | 521 | 520 | 519 | 518 | 517 | 436 | Tyrosine-protein kinase ITK/TSK |
| 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 | ITK | ITK_HUMAN | 4MF0A | Q08881 | 357 | 619 | 620.0 | 29Z:701 | Type1 | Inactive | DFGin | 7.1006 | 14.4248 | BLAplus | -143.98, 170.19 | 56.85, 56.33 | -101.39, -51.6 | 26.45, 98.65 | -110.48, 47.98 | out-out | out | 13.7182 | Saltbr-out | 14.166 | HRD-in | -56.64, -44.55 | 74.19, -20.92 | out-none-none | SNConn | 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, -32.27 | APE8-rot-na | 25.9 | APE67-dihe-in | -64.12, -28.5 | -67.87, -25.3 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | Y512E | None | None | XRAY | 2.67 | 0.215 | 0.268 | A | 266.0 | 240.0 | 23 | 29 | 13 | 16 | [[363, 614]] | 1.0 | 4mf0 | Homo sapiens | TYR_ITK_HUMAN | TYR | 2.1e-92 | 315.0 | 1.0 | 260.0 | 260.0 | 499 | 500 | 501 | 503 | 505 | 391 | 406 | 410 | 479 | 481 | 480 | 482.0 | 540 | 528 | 523 | 522 | 521 | 520 | 519 | 518 | 517 | 436 | Tyrosine-protein kinase ITK/TSK |
| TYR | ITK | ITK_HUMAN | 4MF0B | Q08881 | 357 | 619 | 620.0 | 29Z:701 | Type1 | Inactive | DFGin | 6.8221 | 14.6295 | None | -147.79, -179.99 | 59.06, 76.1 | -152.71, 999.0 | 51.7, 89.28 | 999.0, 999.0 | out-out | out | 13.6042 | Saltbr-out | 14.5985 | HRD-in | -57.08, -45.93 | 79.95, -24.32 | out-none-none | SNConn | 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, -2.72 | APE8-rot-na | 30.57 | APE67-dihe-in | -60.16, -25.12 | -59.46, -35.23 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | Y512E | None | None | XRAY | 2.67 | 0.215 | 0.268 | B | 266.0 | 237.0 | 26 | 29 | 10 | 19 | [[363, 614]] | 1.0 | 4mf0 | Homo sapiens | TYR_ITK_HUMAN | TYR | 2.1e-92 | 315.0 | 1.0 | 260.0 | 260.0 | 499 | 500 | 501 | 503 | 505 | 391 | 406 | 410 | 479 | 481 | 480 | 482.0 | 540 | 528 | 523 | 522 | 521 | 520 | 519 | 518 | 517 | 436 | Tyrosine-protein kinase ITK/TSK |
| Spatial label | Dihedral label | Number of Chains | Percent | Representative |
|---|
| 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 |
|---|