| 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 | 3MIYB | Q08881 | 357 | 619 | 620.0 | B49:60002 | Type1 | Inactive | DFGin | 4.594 | 14.3076 | BLAplus | -119.14, 168.78 | 58.23, 44.95 | -107.27, 10.53 | 54.14, 85.29 | -87.92, 999.0 | in-out | in | 9.7941 | Saltbr-out | 4.8729 | HRD-in | -72.48, -51.01 | 80.11, -14.33 | 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, 102.33 | APE8-rot-na | 353.07 | APE67-dihe-in | -63.42, -24.1 | -64.07, -27.41 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | C477S,E614A,E617A | None | None | XRAY | 1.67 | 0.208 | 0.234 | B | 266.0 | 238.0 | 25 | 29 | 11 | 18 | [[363, 614]] | 1.0 | 3miy | TYR_ITK_HUMAN | TYR | 5e-93 | 317.1 | 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 | 3MIYA | Q08881 | 357 | 619 | 620.0 | B49:60001 | Type1 | Inactive | DFGin | 4.4986 | 14.3272 | None | -118.72, 169.24 | 51.5, 47.57 | -103.74, 999.0 | 53.54, 86.2 | 999.0, 999.0 | in-out | in | 9.8276 | Saltbr-out | 5.0446 | HRD-in | -71.62, -53.3 | 80.88, -14.93 | 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, 84.04 | APE8-rot-na | 334.29 | APE67-dihe-in | -65.24, -21.92 | -59.14, -28.73 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | C477S,E614A,E617A | None | None | XRAY | 1.67 | 0.208 | 0.234 | A | 266.0 | 237.0 | 26 | 29 | 10 | 19 | [[363, 614]] | 1.0 | 3miy | TYR_ITK_HUMAN | TYR | 5e-93 | 317.1 | 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 | 3MIYB | Q08881 | 357 | 619 | 620.0 | B49:60002 | Type1 | Inactive | DFGin | 4.594 | 14.3076 | BLAplus | -119.14, 168.78 | 58.23, 44.95 | -107.27, 10.53 | 54.14, 85.29 | -87.92, 999.0 | in-out | in | 9.7941 | Saltbr-out | 4.8729 | HRD-in | -72.48, -51.01 | 80.11, -14.33 | 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, 102.33 | APE8-rot-na | 353.07 | APE67-dihe-in | -63.42, -24.1 | -64.07, -27.41 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | C477S,E614A,E617A | None | None | XRAY | 1.67 | 0.208 | 0.234 | B | 266.0 | 238.0 | 25 | 29 | 11 | 18 | [[363, 614]] | 1.0 | 3miy | Homo sapiens | TYR_ITK_HUMAN | TYR | 5e-93 | 317.1 | 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 | 3MIYA | Q08881 | 357 | 619 | 620.0 | B49:60001 | Type1 | Inactive | DFGin | 4.4986 | 14.3272 | None | -118.72, 169.24 | 51.5, 47.57 | -103.74, 999.0 | 53.54, 86.2 | 999.0, 999.0 | in-out | in | 9.8276 | Saltbr-out | 5.0446 | HRD-in | -71.62, -53.3 | 80.88, -14.93 | 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, 84.04 | APE8-rot-na | 334.29 | APE67-dihe-in | -65.24, -21.92 | -59.14, -28.73 | APE12-dist-na | 999.0 | APE11-dist-na | 999.0 | APE10-dist-na | 999.0 | APE9-dist-none | 999.0 | C477S,E614A,E617A | None | None | XRAY | 1.67 | 0.208 | 0.234 | A | 266.0 | 237.0 | 26 | 29 | 10 | 19 | [[363, 614]] | 1.0 | 3miy | Homo sapiens | TYR_ITK_HUMAN | TYR | 5e-93 | 317.1 | 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 |
|---|