Ligand: IXM

Total number of chains: 6
Active chains: 6
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 6 100.0% 9HULA

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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 CDK5 CDK5_HUMAN 1UNHA Q00535 2 288 292.0 IXM:1288 Type1 Active DFGin 6.776 15.092 BLAminus -140.41, 176.0 60.42, 76.79 -95.69, 24.18 281.89, 69.34 -62.09, -29.91 in-in in 8.674 Saltbr-in 2.993 HRD-in -79.64, -52.48 66.83, 20.74 in-in-in SNCiii in-in ActLoopNT-in 2.841 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -138.37, 151.6 APE9-dihe-na 72.7, 127.61 APE8-dihe-in -51.97, 137.86 APE8-rot-in 307.6 APE67-dihe-in -65.83, -14.98 -38.09, -55.48 APE12-dist-in 13.1 APE11-dist-in 9.899 APE10-dist-in 6.9 APE9-dist-in 3.346 D144N None None XRAY 2.35 0.229 0.23 A 292 277 10 0 0 0 [[4, 286]] 1.0 1unh CMGC_CDK5_HUMAN CMGC 8e-83 284.6 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 5
CMGC CDK5 CDK5_HUMAN 1UNHB Q00535 2 288 292.0 IXM:1288 Type1 Active DFGin 6.839 15.145 BLAminus -141.38, 178.67 60.42, 76.27 -98.32, 21.68 277.9, 76.2 -63.97, -22.06 in-in in 8.635 Saltbr-in 3.256 HRD-in -75.22, -55.65 69.38, 16.95 in-in-in SNCiii in-in ActLoopNT-in 2.827 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -140.18, 147.66 APE9-dihe-na 73.19, 127.24 APE8-dihe-in -46.64, 135.38 APE8-rot-in 297.76 APE67-dihe-in -66.71, -15.92 -39.6, -54.16 APE12-dist-in 13.146 APE11-dist-in 9.974 APE10-dist-in 7.052 APE9-dist-in 3.319 D144N None None XRAY 2.35 0.229 0.23 B 292 277 10 0 0 0 [[4, 286]] 1.0 1unh CMGC_CDK5_HUMAN CMGC 8e-83 284.6 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 5
CMGC GSK3B GSK3B_HUMAN 9HULA P49841 25 385 420.0 A1IXM:501 Type1 Active DFGin 7.07 13.943 BLAminus -137.8, -179.92 58.93, 93.22 -109.33, 21.24 284.01, 77.28 -66.77, -7.95 in-in in 8.344 Saltbr-in 2.923 HRD-in -67.44, -42.84 67.99, 12.1 in-in-in SNCiii in-in ActLoopNT-in 3.167 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -83.24, 178.29 APE9-dihe-na 68.13, 143.96 APE8-dihe-in -84.08, 162.04 APE8-rot-in 308.02 APE67-dihe-inflip 75.91, -35.84 -57.58, 161.58 APE12-dist-in 13.066 APE11-dist-in 11.024 APE10-dist-in 5.997 APE9-dist-in 3.163 None None None XRAY 2.9 0.218 0.244 A 442 361 0 0 0 0 [[56, 340]] 1.0 9hul CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 9HULB P49841 26 383 420.0 A1IXM:501 Type1 Active DFGin 7.218 13.9 BLAminus -141.92, -177.61 60.57, 66.5 -86.27, 21.98 288.8, 69.64 -66.75, -12.19 in-in in 8.268 Saltbr-in 2.748 HRD-in -68.36, -43.53 65.84, 14.02 in-in-in SNCiii in-in ActLoopNT-in 3.018 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -89.86, 177.51 APE9-dihe-na 70.81, 136.76 APE8-dihe-in -79.57, 164.11 APE8-rot-in 306.92 APE67-dihe-inflip 69.45, -30.71 -58.24, 165.67 APE12-dist-in 13.055 APE11-dist-in 10.975 APE10-dist-in 6.055 APE9-dist-in 3.14 None None None XRAY 2.9 0.218 0.244 B 442 358 0 0 0 0 [[56, 340]] 1.0 9hul CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 1Q41A P49841 35 386 420.0 IXM:451 Type1 Active DFGin 7.096 13.742 BLAminus -140.31, 177.95 63.36, 85.31 -97.68, 24.93 285.2, 72.61 -64.62, -16.75 in-in in 8.182 Saltbr-in 2.845 HRD-in -70.03, -43.74 69.02, 2.85 in-in-in SNCiii in-in ActLoopNT-in 3.007 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -90.85, 173.09 APE9-dihe-na 80.34, 135.13 APE8-dihe-in -75.55, 139.31 APE8-rot-in 298.19 APE67-dihe-in -65.33, -18.78 -13.64, -78.26 APE12-dist-in 13.068 APE11-dist-in 11.057 APE10-dist-in 5.915 APE9-dist-in 3.225 None None None XRAY 2.1 0.229 0.245 A 424 339 13 0 0 0 [[56, 340]] 1.0 1q41 CMGC_GSK3B_HUMAN CMGC 3.3e-70 242.8 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 1Q41B P49841 35 383 420.0 IXM:452 Type1 Active DFGin 7.094 13.894 BLAminus -139.75, 177.7 62.59, 85.88 -97.92, 24.85 285.3, 70.28 -63.82, -17.54 in-in in 8.388 Saltbr-in 2.83 HRD-in -70.82, -46.38 71.27, 6.28 in-in-in SNCiii in-in ActLoopNT-in 3.007 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -92.0, 171.76 APE9-dihe-na 82.35, 130.54 APE8-dihe-in -71.97, 140.37 APE8-rot-in 298.15 APE67-dihe-in -64.0, -13.46 -11.43, -84.5 APE12-dist-in 13.056 APE11-dist-in 11.055 APE10-dist-in 5.884 APE9-dist-in 3.236 None None None XRAY 2.1 0.229 0.245 B 424 343 6 0 0 0 [[56, 340]] 1.0 1q41 CMGC_GSK3B_HUMAN CMGC 3.3e-70 242.8 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta

Ligand: IXM

Total number of chains: 7
Active chains: 6
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 7 100.0% 9HULA

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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 CDK Q5CRJ8_CRYPI 2QKRA Q5CRJ8 1 292 295.0 IXM:60401 Type1 Inactive DFGin 6.621 14.736 BLAminus -133.47, 172.81 63.79, 77.2 -96.93, 30.82 288.17, 71.51 -60.97, -32.31 in-out in 8.588 Saltbr-out 3.92 HRD-in -59.06, -56.53 73.7, 2.23 out-in-out SNCoio in-out ActLoopNT-in 2.864 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_nnoo APE10-dihe-na 999.0, -83.09 APE9-dihe-na -84.43, 156.86 APE8-dihe-in -75.58, 135.32 APE8-rot-out 188.18 APE67-dihe-in -71.78, -17.91 -96.84, 13.2 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-out 11.55 APE9-dist-out 9.54 None None None XRAY 2.6 0.249 0.3 A 313 269 23 0 0 5 [[5, 286]] 1.0 2qkr Cryptosporidium parvum CMGC_CDK_CRYPI CMGC 2e-86 296.2 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 2 homolog
CMGC CDK5 CDK5_HUMAN 1UNHA Q00535 2 288 292.0 IXM:1288 Type1 Active DFGin 6.776 15.092 BLAminus -140.41, 176.0 60.42, 76.79 -95.69, 24.18 281.89, 69.34 -62.09, -29.91 in-in in 8.674 Saltbr-in 2.993 HRD-in -79.64, -52.48 66.83, 20.74 in-in-in SNCiii in-in ActLoopNT-in 2.841 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -138.37, 151.6 APE9-dihe-na 72.7, 127.61 APE8-dihe-in -51.97, 137.86 APE8-rot-in 307.6 APE67-dihe-in -65.83, -14.98 -38.09, -55.48 APE12-dist-in 13.1 APE11-dist-in 9.899 APE10-dist-in 6.9 APE9-dist-in 3.346 D144N None None XRAY 2.35 0.229 0.23 A 292 277 10 0 0 0 [[4, 286]] 1.0 1unh Homo sapiens CMGC_CDK5_HUMAN CMGC 8e-83 284.6 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 5
CMGC CDK5 CDK5_HUMAN 1UNHB Q00535 2 288 292.0 IXM:1288 Type1 Active DFGin 6.839 15.145 BLAminus -141.38, 178.67 60.42, 76.27 -98.32, 21.68 277.9, 76.2 -63.97, -22.06 in-in in 8.635 Saltbr-in 3.256 HRD-in -75.22, -55.65 69.38, 16.95 in-in-in SNCiii in-in ActLoopNT-in 2.827 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -140.18, 147.66 APE9-dihe-na 73.19, 127.24 APE8-dihe-in -46.64, 135.38 APE8-rot-in 297.76 APE67-dihe-in -66.71, -15.92 -39.6, -54.16 APE12-dist-in 13.146 APE11-dist-in 9.974 APE10-dist-in 7.052 APE9-dist-in 3.319 D144N None None XRAY 2.35 0.229 0.23 B 292 277 10 0 0 0 [[4, 286]] 1.0 1unh Homo sapiens CMGC_CDK5_HUMAN CMGC 8e-83 284.6 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 5
CMGC GSK3B GSK3B_HUMAN 9HULA P49841 25 385 420.0 A1IXM:501 Type1 Active DFGin 7.07 13.943 BLAminus -137.8, -179.92 58.93, 93.22 -109.33, 21.24 284.01, 77.28 -66.77, -7.95 in-in in 8.344 Saltbr-in 2.923 HRD-in -67.44, -42.84 67.99, 12.1 in-in-in SNCiii in-in ActLoopNT-in 3.167 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -83.24, 178.29 APE9-dihe-na 68.13, 143.96 APE8-dihe-in -84.08, 162.04 APE8-rot-in 308.02 APE67-dihe-inflip 75.91, -35.84 -57.58, 161.58 APE12-dist-in 13.066 APE11-dist-in 11.024 APE10-dist-in 5.997 APE9-dist-in 3.163 None None None XRAY 2.9 0.218 0.244 A 442 361 0 0 0 0 [[56, 340]] 1.0 9hul Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 9HULB P49841 26 383 420.0 A1IXM:501 Type1 Active DFGin 7.218 13.9 BLAminus -141.92, -177.61 60.57, 66.5 -86.27, 21.98 288.8, 69.64 -66.75, -12.19 in-in in 8.268 Saltbr-in 2.748 HRD-in -68.36, -43.53 65.84, 14.02 in-in-in SNCiii in-in ActLoopNT-in 3.018 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -89.86, 177.51 APE9-dihe-na 70.81, 136.76 APE8-dihe-in -79.57, 164.11 APE8-rot-in 306.92 APE67-dihe-inflip 69.45, -30.71 -58.24, 165.67 APE12-dist-in 13.055 APE11-dist-in 10.975 APE10-dist-in 6.055 APE9-dist-in 3.14 None None None XRAY 2.9 0.218 0.244 B 442 358 0 0 0 0 [[56, 340]] 1.0 9hul Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.8e-70 242.6 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 1Q41A P49841 35 386 420.0 IXM:451 Type1 Active DFGin 7.096 13.742 BLAminus -140.31, 177.95 63.36, 85.31 -97.68, 24.93 285.2, 72.61 -64.62, -16.75 in-in in 8.182 Saltbr-in 2.845 HRD-in -70.03, -43.74 69.02, 2.85 in-in-in SNCiii in-in ActLoopNT-in 3.007 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -90.85, 173.09 APE9-dihe-na 80.34, 135.13 APE8-dihe-in -75.55, 139.31 APE8-rot-in 298.19 APE67-dihe-in -65.33, -18.78 -13.64, -78.26 APE12-dist-in 13.068 APE11-dist-in 11.057 APE10-dist-in 5.915 APE9-dist-in 3.225 None None None XRAY 2.1 0.229 0.245 A 424 339 13 0 0 0 [[56, 340]] 1.0 1q41 Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.3e-70 242.8 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta
CMGC GSK3B GSK3B_HUMAN 1Q41B P49841 35 383 420.0 IXM:452 Type1 Active DFGin 7.094 13.894 BLAminus -139.75, 177.7 62.59, 85.88 -97.92, 24.85 285.3, 70.28 -63.82, -17.54 in-in in 8.388 Saltbr-in 2.83 HRD-in -70.82, -46.38 71.27, 6.28 in-in-in SNCiii in-in ActLoopNT-in 3.007 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -92.0, 171.76 APE9-dihe-na 82.35, 130.54 APE8-dihe-in -71.97, 140.37 APE8-rot-in 298.15 APE67-dihe-in -64.0, -13.46 -11.43, -84.5 APE12-dist-in 13.056 APE11-dist-in 11.055 APE10-dist-in 5.884 APE9-dist-in 3.236 None None None XRAY 2.1 0.229 0.245 B 424 343 6 0 0 0 [[56, 340]] 1.0 1q41 Homo sapiens CMGC_GSK3B_HUMAN CMGC 3.3e-70 242.8 1 301 301 199 200 201 203 205 85 97 101 178 180 179 181 239 226 221 220 219 218 217 216 215 133 Glycogen synthase kinase-3 beta

Ligand: IXM

Total number of chains: 1
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 1 100.0% 2QKRA

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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 CDK Q5CRJ8_CRYPI 2QKRA Q5CRJ8 1 292 295.0 IXM:60401 Type1 Inactive DFGin 6.621 14.736 BLAminus -133.47, 172.81 63.79, 77.2 -96.93, 30.82 288.17, 71.51 -60.97, -32.31 in-out in 8.588 Saltbr-out 3.92 HRD-in -59.06, -56.53 73.7, 2.23 out-in-out SNCoio in-out ActLoopNT-in 2.864 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_nnoo APE10-dihe-na 999.0, -83.09 APE9-dihe-na -84.43, 156.86 APE8-dihe-in -75.58, 135.32 APE8-rot-out 188.18 APE67-dihe-in -71.78, -17.91 -96.84, 13.2 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-out 11.55 APE9-dist-out 9.54 None None None XRAY 2.6 0.249 0.3 A 313 269 23 0 0 5 [[5, 286]] 1.0 2qkr Cryptosporidium parvum CMGC_CDK_CRYPI CMGC 2e-86 296.2 1 301 301 143 144 145 147 149 33 51 55 123 125 124 126 184 171 166 165 164 163 162 161 160 81 Cyclin-dependent kinase 2 homolog