| 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 | 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 |
|---|
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OTHER | PKNE | PKNE_MYCTU | 2H34A | P9WI77 | 14 | 276 | 566.0 | No_ligand | No_ligand | Inactive | DFGout | 12.6872 | 7.8005 | None | -113.51, 150.15 | -91.18, 27.28 | -144.8, -168.09 | 43.14, 98.9 | -117.19, -122.37 | out-out | out | 11.9241 | Saltbr-out | 6.876 | HRD-out | -77.37, 127.71 | -66.57, -8.61 | out-none-out | SNCono | none-out | ActLoopNT-none | 999.0 | ActLoopCT-out | nonTYR | APEdihe_aaioi | APEdist_nnno | APE10-dihe-na | 999.0, 999.0 | APE9-dihe-na | 999.0, 139.26 | APE8-dihe-in | -127.79, 151.05 | APE8-rot-out | 50.06 | APE67-dihe-in | -55.44, -26.13 | -58.7, -19.49 | APE12-dist-none | 999.0 | APE11-dist-none | 999.0 | APE10-dist-none | 999.0 | APE9-dist-out | 8.8351 | None | None | MSE27,MSE47,MSE61,MSE93,MSE104,MSE182,MSE223,MSE253 | XRAY | 2.8 | 0.218 | 0.265 | A | 309.0 | 242.0 | 20 | 29 | 13 | 16 | [[16, 269]] | 1.0 | 2h34 | Mycobacterium tuberculosis | OTHER_PKNE_MYCTU | CAMK | 5.1e-38 | 136.9 | 1.0 | 245.0 | 245.0 | 156 | 157 | 158 | 160 | 162 | 45 | 64 | 68 | 136 | 138 | 137 | 139.0 | 197 | 185 | 180 | 179 | 178 | 177 | 176 | 175 | 174 | 94 | Serine/threonine-protein kinase PknE |
| OTHER | PKNE | PKNE_MYCTU | 2H34B | P9WI77 | 14 | 276 | 566.0 | No_ligand | No_ligand | Inactive | DFGout | 11.8751 | 7.7888 | None | -114.34, 161.03 | -101.38, 28.31 | -150.4, 157.31 | 48.26, 92.83 | -68.42, 163.15 | out-out | out | 11.0409 | Saltbr-out | 6.7769 | HRD-out | -78.6, 107.02 | -47.71, -32.5 | out-none-out | SNCono | none-out | ActLoopNT-none | 999.0 | ActLoopCT-out | nonTYR | APEdihe_aaioi | APEdist_nnno | APE10-dihe-na | 999.0, 999.0 | APE9-dihe-na | 999.0, 149.27 | APE8-dihe-in | -131.38, 157.06 | APE8-rot-out | 46.98 | APE67-dihe-in | -60.63, -19.22 | -74.25, -11.39 | APE12-dist-none | 999.0 | APE11-dist-none | 999.0 | APE10-dist-none | 999.0 | APE9-dist-out | 9.8558 | None | None | MSE27,MSE47,MSE61,MSE93,MSE104,MSE182,MSE223,MSE253 | XRAY | 2.8 | 0.218 | 0.265 | B | 309.0 | 242.0 | 20 | 29 | 13 | 16 | [[16, 269]] | 1.0 | 2h34 | Mycobacterium tuberculosis | OTHER_PKNE_MYCTU | CAMK | 5.1e-38 | 136.9 | 1.0 | 245.0 | 245.0 | 156 | 157 | 158 | 160 | 162 | 45 | 64 | 68 | 136 | 138 | 137 | 139.0 | 197 | 185 | 180 | 179 | 178 | 177 | 176 | 175 | 174 | 94 | Serine/threonine-protein kinase PknE |
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OTHER | PKNE | PKNE_MYCTU | 2H34A | P9WI77 | 14 | 276 | 566.0 | No_ligand | No_ligand | Inactive | DFGout | 12.6872 | 7.8005 | None | -113.51, 150.15 | -91.18, 27.28 | -144.8, -168.09 | 43.14, 98.9 | -117.19, -122.37 | out-out | out | 11.9241 | Saltbr-out | 6.876 | HRD-out | -77.37, 127.71 | -66.57, -8.61 | out-none-out | SNCono | none-out | ActLoopNT-none | 999.0 | ActLoopCT-out | nonTYR | APEdihe_aaioi | APEdist_nnno | APE10-dihe-na | 999.0, 999.0 | APE9-dihe-na | 999.0, 139.26 | APE8-dihe-in | -127.79, 151.05 | APE8-rot-out | 50.06 | APE67-dihe-in | -55.44, -26.13 | -58.7, -19.49 | APE12-dist-none | 999.0 | APE11-dist-none | 999.0 | APE10-dist-none | 999.0 | APE9-dist-out | 8.8351 | None | None | MSE27,MSE47,MSE61,MSE93,MSE104,MSE182,MSE223,MSE253 | XRAY | 2.8 | 0.218 | 0.265 | A | 309.0 | 242.0 | 20 | 29 | 13 | 16 | [[16, 269]] | 1.0 | 2h34 | Mycobacterium tuberculosis | OTHER_PKNE_MYCTU | CAMK | 5.1e-38 | 136.9 | 1.0 | 245.0 | 245.0 | 156 | 157 | 158 | 160 | 162 | 45 | 64 | 68 | 136 | 138 | 137 | 139.0 | 197 | 185 | 180 | 179 | 178 | 177 | 176 | 175 | 174 | 94 | Serine/threonine-protein kinase PknE |
| OTHER | PKNE | PKNE_MYCTU | 2H34B | P9WI77 | 14 | 276 | 566.0 | No_ligand | No_ligand | Inactive | DFGout | 11.8751 | 7.7888 | None | -114.34, 161.03 | -101.38, 28.31 | -150.4, 157.31 | 48.26, 92.83 | -68.42, 163.15 | out-out | out | 11.0409 | Saltbr-out | 6.7769 | HRD-out | -78.6, 107.02 | -47.71, -32.5 | out-none-out | SNCono | none-out | ActLoopNT-none | 999.0 | ActLoopCT-out | nonTYR | APEdihe_aaioi | APEdist_nnno | APE10-dihe-na | 999.0, 999.0 | APE9-dihe-na | 999.0, 149.27 | APE8-dihe-in | -131.38, 157.06 | APE8-rot-out | 46.98 | APE67-dihe-in | -60.63, -19.22 | -74.25, -11.39 | APE12-dist-none | 999.0 | APE11-dist-none | 999.0 | APE10-dist-none | 999.0 | APE9-dist-out | 9.8558 | None | None | MSE27,MSE47,MSE61,MSE93,MSE104,MSE182,MSE223,MSE253 | XRAY | 2.8 | 0.218 | 0.265 | B | 309.0 | 242.0 | 20 | 29 | 13 | 16 | [[16, 269]] | 1.0 | 2h34 | Mycobacterium tuberculosis | OTHER_PKNE_MYCTU | CAMK | 5.1e-38 | 136.9 | 1.0 | 245.0 | 245.0 | 156 | 157 | 158 | 160 | 162 | 45 | 64 | 68 | 136 | 138 | 137 | 139.0 | 197 | 185 | 180 | 179 | 178 | 177 | 176 | 175 | 174 | 94 | Serine/threonine-protein kinase PknE |