| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEA | Q13627 | 132 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9533 | 14.6162 | BLAminus | -137.23, 169.92 | 67.49, 90.44 | -106.39, 23.89 | 283.3, 71.95 | -55.61, -37.62 | in-in | in | 9.0098 | Saltbr-in | 2.8124 | HRD-in | -70.04, -49.18 | 72.92, 15.43 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8739 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -127.19, 169.65 | APE9-dihe-na | 74.45, 134.72 | APE8-dihe-in | -60.37, 136.79 | APE8-rot-in | 289.06 | APE67-dihe-in | -57.82, -32.3 | -48.27, -49.81 | APE12-dist-in | 12.2654 | APE11-dist-in | 10.5618 | APE10-dist-in | 6.6352 | APE9-dist-in | 3.2564 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | A | 382.0 | 350.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEB | Q13627 | 135 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9238 | 14.6128 | BLAminus | -138.16, 169.5 | 68.4, 90.42 | -106.1, 24.2 | 283.49, 72.02 | -57.21, -35.99 | in-in | in | 9.0221 | Saltbr-in | 2.9003 | HRD-in | -69.57, -48.1 | 73.99, 12.32 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8331 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -125.81, 169.0 | APE9-dihe-na | 74.6, 134.75 | APE8-dihe-in | -60.95, 138.61 | APE8-rot-in | 290.43 | APE67-dihe-in | -56.44, -36.37 | -49.68, -48.78 | APE12-dist-in | 12.2764 | APE11-dist-in | 10.5588 | APE10-dist-in | 6.6312 | APE9-dist-in | 3.2256 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | B | 382.0 | 347.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEC | Q13627 | 132 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9331 | 14.6073 | BLAminus | -136.67, 171.08 | 67.02, 92.32 | -107.7, 25.06 | 283.25, 71.9 | -57.45, -37.58 | in-in | in | 9.0017 | Saltbr-in | 2.8354 | HRD-in | -68.51, -50.21 | 73.5, 15.7 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8424 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -126.49, 169.71 | APE9-dihe-na | 73.57, 134.86 | APE8-dihe-in | -60.52, 139.24 | APE8-rot-in | 289.26 | APE67-dihe-in | -57.24, -34.82 | -50.4, -48.08 | APE12-dist-in | 12.3165 | APE11-dist-in | 10.5695 | APE10-dist-in | 6.591 | APE9-dist-in | 3.2797 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | C | 382.0 | 350.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEA | Q13627 | 132 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9533 | 14.6162 | BLAminus | -137.23, 169.92 | 67.49, 90.44 | -106.39, 23.89 | 283.3, 71.95 | -55.61, -37.62 | in-in | in | 9.0098 | Saltbr-in | 2.8124 | HRD-in | -70.04, -49.18 | 72.92, 15.43 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8739 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -127.19, 169.65 | APE9-dihe-na | 74.45, 134.72 | APE8-dihe-in | -60.37, 136.79 | APE8-rot-in | 289.06 | APE67-dihe-in | -57.82, -32.3 | -48.27, -49.81 | APE12-dist-in | 12.2654 | APE11-dist-in | 10.5618 | APE10-dist-in | 6.6352 | APE9-dist-in | 3.2564 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | A | 382.0 | 350.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | Homo sapiens | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEB | Q13627 | 135 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9238 | 14.6128 | BLAminus | -138.16, 169.5 | 68.4, 90.42 | -106.1, 24.2 | 283.49, 72.02 | -57.21, -35.99 | in-in | in | 9.0221 | Saltbr-in | 2.9003 | HRD-in | -69.57, -48.1 | 73.99, 12.32 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8331 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -125.81, 169.0 | APE9-dihe-na | 74.6, 134.75 | APE8-dihe-in | -60.95, 138.61 | APE8-rot-in | 290.43 | APE67-dihe-in | -56.44, -36.37 | -49.68, -48.78 | APE12-dist-in | 12.2764 | APE11-dist-in | 10.5588 | APE10-dist-in | 6.6312 | APE9-dist-in | 3.2256 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | B | 382.0 | 347.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | Homo sapiens | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 4AZEC | Q13627 | 132 | 481 | 763.0 | 3RA:700 | Type1 | Active | DFGin | 6.9331 | 14.6073 | BLAminus | -136.67, 171.08 | 67.02, 92.32 | -107.7, 25.06 | 283.25, 71.9 | -57.45, -37.58 | in-in | in | 9.0017 | Saltbr-in | 2.8354 | HRD-in | -68.51, -50.21 | 73.5, 15.7 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.8424 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -126.49, 169.71 | APE9-dihe-na | 73.57, 134.86 | APE8-dihe-in | -60.52, 139.24 | APE8-rot-in | 289.26 | APE67-dihe-in | -57.24, -34.82 | -50.4, -48.08 | APE12-dist-in | 12.3165 | APE11-dist-in | 10.5695 | APE10-dist-in | 6.591 | APE9-dist-in | 3.2797 | None | SEP301,PTR321 | SEP301,PTR321 | XRAY | 3.15 | 0.219 | 0.248 | C | 382.0 | 350.0 | 0 | 25 | 25 | 0 | [[159, 479]] | 1.0 | 4aze | Homo sapiens | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1.0 | 301.0 | 301.0 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287.0 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| 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 |
|---|