| 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 | CDK2 | CDK2_HUMAN | 3BHTA | P24941 | 1 | 298 | 298.0 | MFR:60299 | Type1 | Active | DFGin | 6.726 | 14.916 | BLAminus | -135.33, 171.78 | 58.94, 90.09 | -105.98, 17.26 | 279.11, 66.84 | -57.88, -30.44 | in-in | in | 8.524 | Saltbr-in | 2.721 | HRD-in | -76.97, -54.3 | 74.08, 10.3 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.89 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -139.38, 161.15 | APE9-dihe-na | 78.42, 133.04 | APE8-dihe-in | -54.1, 134.71 | APE8-rot-in | 298.86 | APE67-dihe-in | -59.06, -22.55 | -47.47, -49.38 | APE12-dist-in | 13.275 | APE11-dist-in | 8.918 | APE10-dist-in | 7.502 | APE9-dist-in | 3.144 | None | TPO160 | TPO160 | XRAY | 2.0 | 0.183 | 0.22 | A | 300 | 296 | 2 | 0 | 0 | 0 | [[4, 286]] | 1.0 | 3bht | CMGC_CDK2_HUMAN | CMGC | 6.5e-90 | 307.8 | 1 | 301 | 301 | 144 | 145 | 146 | 148 | 150 | 33 | 51 | 55 | 124 | 126 | 125 | 127 | 185 | 172 | 167 | 166 | 165 | 164 | 163 | 162 | 161 | 81 | Cyclin-dependent kinase 2 |
| CMGC | CDK2 | CDK2_HUMAN | 3BHTC | P24941 | 1 | 296 | 298.0 | MFR:60299 | Type1 | Active | DFGin | 6.648 | 14.904 | BLAminus | -135.56, 175.64 | 54.19, 83.05 | -97.02, 23.87 | 283.3, 65.03 | -60.61, -30.29 | in-in | in | 8.364 | Saltbr-in | 2.63 | HRD-in | -78.59, -55.59 | 71.83, 12.5 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.914 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | 49.0, 126.65 | APE9-dihe-na | 70.83, 124.33 | APE8-dihe-in | -53.09, 136.38 | APE8-rot-in | 313.14 | APE67-dihe-in | -65.14, -18.51 | -41.66, -49.3 | APE12-dist-in | 12.892 | APE11-dist-in | 9.398 | APE10-dist-in | 7.12 | APE9-dist-in | 3.267 | None | TPO160 | TPO160 | XRAY | 2.0 | 0.183 | 0.22 | C | 300 | 270 | 26 | 0 | 0 | 0 | [[4, 286]] | 1.0 | 3bht | CMGC_CDK2_HUMAN | CMGC | 6.5e-90 | 307.8 | 1 | 301 | 301 | 144 | 145 | 146 | 148 | 150 | 33 | 51 | 55 | 124 | 126 | 125 | 127 | 185 | 172 | 167 | 166 | 165 | 164 | 163 | 162 | 161 | 81 | Cyclin-dependent kinase 2 |
| CMGC | DYRK1A | DYR1A_HUMAN | 7A5BA | Q13627 | 136 | 481 | 763.0 | MFR:501 | Type1 | Active | DFGin | 7.453 | 14.846 | BLAminus | -123.33, 168.55 | 72.72, 88.97 | -105.77, 23.56 | 281.26, 83.72 | -72.41, -22.85 | in-in | in | 8.485 | Saltbr-in | 2.953 | HRD-in | -66.22, -48.04 | 76.25, -4.46 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.984 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -136.35, 172.6 | APE9-dihe-na | 68.45, 154.81 | APE8-dihe-in | -72.07, 143.61 | APE8-rot-in | 303.66 | APE67-dihe-in | -68.11, -19.27 | -52.63, -42.7 | APE12-dist-in | 9.784 | APE11-dist-in | 11.923 | APE10-dist-in | 7.448 | APE9-dist-in | 3.103 | None | PTR321 | PTR321 | XRAY | 2.6 | 0.155 | 0.192 | A | 382 | 340 | 6 | 0 | 0 | 0 | [[159, 479]] | 1.0 | 7a5b | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1 | 301 | 301 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 7A5BB | Q13627 | 134 | 481 | 763.0 | MFR:501 | Type1 | Inactive | DFGin | 7.363 | 14.842 | BLAminus | -128.7, 170.78 | 69.52, 88.76 | -102.46, 24.68 | 283.18, 76.24 | -69.64, -30.01 | in-in | in | 8.335 | Saltbr-in | 2.7 | HRD-in | -58.52, -51.24 | 77.14, -0.56 | in-in-out | SNCiio | in-out | ActLoopNT-in | 2.875 | ActLoopCT-out | nonTYR | APEdihe_aaiii | APEdist_oiii | APE10-dihe-na | -95.16, 165.26 | APE9-dihe-na | 71.85, 148.34 | APE8-dihe-in | -58.61, 134.95 | APE8-rot-in | 282.87 | APE67-dihe-in | -61.06, -26.55 | -48.36, -47.01 | APE12-dist-out | 14.169 | APE11-dist-in | 12.052 | APE10-dist-in | 7.643 | APE9-dist-in | 2.983 | None | PTR321 | PTR321 | XRAY | 2.6 | 0.155 | 0.192 | B | 382 | 341 | 7 | 0 | 0 | 0 | [[159, 479]] | 1.0 | 7a5b | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1 | 301 | 301 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287 | 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 | CDK2 | CDK2_HUMAN | 3BHTA | P24941 | 1 | 298 | 298.0 | MFR:60299 | Type1 | Active | DFGin | 6.726 | 14.916 | BLAminus | -135.33, 171.78 | 58.94, 90.09 | -105.98, 17.26 | 279.11, 66.84 | -57.88, -30.44 | in-in | in | 8.524 | Saltbr-in | 2.721 | HRD-in | -76.97, -54.3 | 74.08, 10.3 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.89 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -139.38, 161.15 | APE9-dihe-na | 78.42, 133.04 | APE8-dihe-in | -54.1, 134.71 | APE8-rot-in | 298.86 | APE67-dihe-in | -59.06, -22.55 | -47.47, -49.38 | APE12-dist-in | 13.275 | APE11-dist-in | 8.918 | APE10-dist-in | 7.502 | APE9-dist-in | 3.144 | None | TPO160 | TPO160 | XRAY | 2.0 | 0.183 | 0.22 | A | 300 | 296 | 2 | 0 | 0 | 0 | [[4, 286]] | 1.0 | 3bht | Homo sapiens | CMGC_CDK2_HUMAN | CMGC | 6.5e-90 | 307.8 | 1 | 301 | 301 | 144 | 145 | 146 | 148 | 150 | 33 | 51 | 55 | 124 | 126 | 125 | 127 | 185 | 172 | 167 | 166 | 165 | 164 | 163 | 162 | 161 | 81 | Cyclin-dependent kinase 2 |
| CMGC | CDK2 | CDK2_HUMAN | 3BHTC | P24941 | 1 | 296 | 298.0 | MFR:60299 | Type1 | Active | DFGin | 6.648 | 14.904 | BLAminus | -135.56, 175.64 | 54.19, 83.05 | -97.02, 23.87 | 283.3, 65.03 | -60.61, -30.29 | in-in | in | 8.364 | Saltbr-in | 2.63 | HRD-in | -78.59, -55.59 | 71.83, 12.5 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.914 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | 49.0, 126.65 | APE9-dihe-na | 70.83, 124.33 | APE8-dihe-in | -53.09, 136.38 | APE8-rot-in | 313.14 | APE67-dihe-in | -65.14, -18.51 | -41.66, -49.3 | APE12-dist-in | 12.892 | APE11-dist-in | 9.398 | APE10-dist-in | 7.12 | APE9-dist-in | 3.267 | None | TPO160 | TPO160 | XRAY | 2.0 | 0.183 | 0.22 | C | 300 | 270 | 26 | 0 | 0 | 0 | [[4, 286]] | 1.0 | 3bht | Homo sapiens | CMGC_CDK2_HUMAN | CMGC | 6.5e-90 | 307.8 | 1 | 301 | 301 | 144 | 145 | 146 | 148 | 150 | 33 | 51 | 55 | 124 | 126 | 125 | 127 | 185 | 172 | 167 | 166 | 165 | 164 | 163 | 162 | 161 | 81 | Cyclin-dependent kinase 2 |
| CMGC | DYRK1A | DYR1A_HUMAN | 7A5BA | Q13627 | 136 | 481 | 763.0 | MFR:501 | Type1 | Active | DFGin | 7.453 | 14.846 | BLAminus | -123.33, 168.55 | 72.72, 88.97 | -105.77, 23.56 | 281.26, 83.72 | -72.41, -22.85 | in-in | in | 8.485 | Saltbr-in | 2.953 | HRD-in | -66.22, -48.04 | 76.25, -4.46 | in-in-in | SNCiii | in-in | ActLoopNT-in | 2.984 | ActLoopCT-in | nonTYR | APEdihe_aaiii | APEdist_iiii | APE10-dihe-na | -136.35, 172.6 | APE9-dihe-na | 68.45, 154.81 | APE8-dihe-in | -72.07, 143.61 | APE8-rot-in | 303.66 | APE67-dihe-in | -68.11, -19.27 | -52.63, -42.7 | APE12-dist-in | 9.784 | APE11-dist-in | 11.923 | APE10-dist-in | 7.448 | APE9-dist-in | 3.103 | None | PTR321 | PTR321 | XRAY | 2.6 | 0.155 | 0.192 | A | 382 | 340 | 6 | 0 | 0 | 0 | [[159, 479]] | 1.0 | 7a5b | Homo sapiens | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1 | 301 | 301 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287 | 343 | 331 | 326 | 325 | 324 | 323 | 322 | 321 | 320 | 239 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A |
| CMGC | DYRK1A | DYR1A_HUMAN | 7A5BB | Q13627 | 134 | 481 | 763.0 | MFR:501 | Type1 | Inactive | DFGin | 7.363 | 14.842 | BLAminus | -128.7, 170.78 | 69.52, 88.76 | -102.46, 24.68 | 283.18, 76.24 | -69.64, -30.01 | in-in | in | 8.335 | Saltbr-in | 2.7 | HRD-in | -58.52, -51.24 | 77.14, -0.56 | in-in-out | SNCiio | in-out | ActLoopNT-in | 2.875 | ActLoopCT-out | nonTYR | APEdihe_aaiii | APEdist_oiii | APE10-dihe-na | -95.16, 165.26 | APE9-dihe-na | 71.85, 148.34 | APE8-dihe-in | -58.61, 134.95 | APE8-rot-in | 282.87 | APE67-dihe-in | -61.06, -26.55 | -48.36, -47.01 | APE12-dist-out | 14.169 | APE11-dist-in | 12.052 | APE10-dist-in | 7.643 | APE9-dist-in | 2.983 | None | PTR321 | PTR321 | XRAY | 2.6 | 0.155 | 0.192 | B | 382 | 341 | 7 | 0 | 0 | 0 | [[159, 479]] | 1.0 | 7a5b | Homo sapiens | CMGC_DYRK1A_HUMAN | CMGC | 1e-90 | 310.0 | 1 | 301 | 301 | 306 | 307 | 308 | 310 | 312 | 188 | 203 | 207 | 284 | 286 | 285 | 287 | 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 |
|---|