Ligand: I74 (Samuraciclib)

Total number of chains: 7
Active chains: 2
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 5 71.4% 7B5OJ
DFGin None 1 14.3% 8RU8A
None None 1 14.3% 5JQ5A

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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 CDK2 CDK2_HUMAN 8RU8A P24941 1 298 298.0 I74:301 Type1 Inactive DFGin 8.4918 15.3722 None -138.93, 165.19 64.8, 51.39 -61.53, 999.0 281.7, 71.9 999.0, 999.0 out-out out 15.2096 Saltbr-out 14.4068 HRD-in -79.32, -55.83 85.03, -22.02 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nnno APE10-dihe-na -92.95, 127.12 APE9-dihe-na -56.69, 130.27 APE8-dihe-in -92.47, 122.83 APE8-rot-in 301.98 APE67-dihe-in -63.56, -25.08 -104.73, 1.3 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 11.2567 I10L,T14Q,V64I,K88E,K89V,D92K,Q131N None None XRAY 1.51 0.205 0.241 A 306.0 275.0 23 28 14 14 [[4, 286]] 1.0 8ru8 CMGC_CDK2_HUMAN CMGC 1.5e-88 303.3 1.0 301.0 301.0 144 145 146 148 150 33 51 55 124 126 125 127.0 185 172 167 166 165 164 163 162 161 81 Cyclin-dependent kinase 2
CMGC CDK2 CDK2_HUMAN 5JQ5A P24941 3 298 298.0 I74:302 Type1 Inactive None 11.0359 18.5896 None -98.25, 154.49 69.12, 17.56 -59.33, 137.78 236.33, 97.04 85.8, -18.24 out-out out 15.2925 Saltbr-out 14.6918 HRD-in -87.26, -60.66 80.63, -8.99 out-out-out SNCooo out-out ActLoopNT-out 5.6422 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_oooo APE10-dihe-na -73.18, 129.81 APE9-dihe-na -70.39, 120.4 APE8-dihe-in -59.82, 139.82 APE8-rot-out 191.58 APE67-dihe-in -61.81, -24.27 -96.08, -3.96 APE12-dist-out 19.6212 APE11-dist-out 17.053 APE10-dist-out 18.6286 APE9-dist-out 10.1493 None None None XRAY 1.94 0.184 0.241 A 298.0 287.0 9 28 28 0 [[4, 286]] 1.0 5jq5 CMGC_CDK2_HUMAN CMGC 6.3e-90 307.9 1.0 301.0 301.0 144 145 146 148 150 33 51 55 124 126 125 127.0 185 172 167 166 165 164 163 162 161 81 Cyclin-dependent kinase 2
CMGC CDK7 CDK7_HUMAN 8R9AA P50613 10 311 346.0 I74:402 Type1 Inactive DFGin 6.943 14.4733 BLAminus -142.15, 174.78 52.62, 81.62 -93.9, 33.78 285.76, 70.72 -69.96, -22.58 in-in in 9.2587 Saltbr-in 3.3795 HRD-in -71.93, -53.08 66.56, 13.4 in-in-out SNCiio in-out ActLoopNT-in 2.9091 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iooi APE10-dihe-na -140.21, 140.61 APE9-dihe-na -58.82, 163.62 APE8-dihe-in -59.71, 143.88 APE8-rot-out 11.83 APE67-dihe-in -59.39, -21.26 -63.14, -34.89 APE12-dist-in 10.5272 APE11-dist-out 5.2153 APE10-dist-out 9.2794 APE9-dist-in 3.8085 W132R,S164D,T170E None None XRAY 1.71 0.224 0.294 A 371.0 285.0 17 28 28 0 [[12, 295]] 1.0 8r9a CMGC_CDK7_HUMAN CMGC 7.3e-78 269.6 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 8P6VJ P50613 10 310 346.0 I74:60401 Type1 Inactive DFGin 6.7923 15.477 BLAminus -127.02, 179.34 58.38, 68.34 -85.69, 24.62 280.05, 70.86 -67.13, -24.33 in-in in 8.2217 Saltbr-in 3.2147 HRD-in -67.24, -50.44 65.17, 9.5 in-in-out SNCiio in-out ActLoopNT-in 2.7585 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iiii APE10-dihe-na -78.14, 165.38 APE9-dihe-na 66.68, 132.55 APE8-dihe-in -61.61, 157.58 APE8-rot-out 165.5 APE67-dihe-in -65.89, -16.75 -62.4, -42.77 APE12-dist-in 13.1669 APE11-dist-in 10.6867 APE10-dist-in 6.3709 APE9-dist-in 3.3595 None None None EM 1.9 999.0 999.0 J 349.0 286.0 15 28 28 0 [[12, 295]] 1.0 8p6v CMGC_CDK7_HUMAN CMGC 1.6e-78 271.7 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5OJ P50613 10 311 346.0 I74:401 Type1 Active DFGin 6.72 14.7979 BLAminus -137.92, -176.06 57.22, 65.94 -88.49, 25.05 285.22, 78.36 -71.06, -17.84 in-in in 8.0004 Saltbr-in 3.3701 HRD-in -61.91, -52.8 71.0, 10.09 in-in-in SNCiii in-in ActLoopNT-in 2.8697 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -132.65, -14.02 APE9-dihe-na -115.61, 138.37 APE8-dihe-in -48.22, 125.52 APE8-rot-in 295.73 APE67-dihe-in -68.0, -19.41 -43.31, -41.08 APE12-dist-in 12.958 APE11-dist-in 11.2047 APE10-dist-in 6.6632 APE9-dist-in 3.8824 None None None EM 2.5 999.0 999.0 J 391.0 297.0 5 28 28 0 [[12, 295]] 1.0 7b5o CMGC_CDK7_HUMAN CMGC 2.4e-78 271.1 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5QJ P50613 10 311 346.0 I74:401 Type1 Active DFGin 6.8364 14.8992 BLAminus -147.46, 168.74 68.04, 74.93 -88.01, 20.02 281.19, 87.5 -69.68, -22.04 in-in in 7.9437 Saltbr-in 3.0368 HRD-in -66.27, -47.47 66.27, 29.92 in-in-in SNCiii in-in ActLoopNT-in 2.827 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -153.41, 51.31 APE9-dihe-na -157.4, 148.85 APE8-dihe-in -54.71, 127.13 APE8-rot-in 301.04 APE67-dihe-in -66.36, -17.91 -39.91, -44.29 APE12-dist-in 12.8434 APE11-dist-in 10.8134 APE10-dist-in 6.3364 APE9-dist-in 4.0731 None None None EM 2.5 999.0 999.0 J 391.0 297.0 5 28 28 0 [[12, 295]] 1.0 7b5q CMGC_CDK7_HUMAN CMGC 2.4e-78 271.1 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 9HJ0J P50613 12 310 346.0 I74:60401 Type1 Inactive DFGin 6.8167 15.4482 BLAminus -132.37, -171.58 55.11, 65.05 -85.31, 21.39 278.87, 69.2 -69.07, -20.48 in-out in 8.2086 Saltbr-out 4.1765 HRD-in -66.92, -50.4 64.01, 10.9 out-in-in SNCoii in-in ActLoopNT-in 2.6454 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -127.73, 159.75 APE9-dihe-na 70.65, 131.86 APE8-dihe-in -50.1, 141.1 APE8-rot-in 304.02 APE67-dihe-in -65.42, -15.47 -59.14, -35.57 APE12-dist-in 13.4204 APE11-dist-in 11.1891 APE10-dist-in 6.8805 APE9-dist-in 3.582 D97N None None EM 2.6 999.0 999.0 J 349.0 280.0 19 28 25 3 [[12, 295]] 1.0 9hj0 CMGC_CDK7_HUMAN CMGC 1.8e-78 271.6 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7

Ligand: I74 (Samuraciclib)

Total number of chains: 7
Active chains: 2
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 5 71.4% 7B5OJ
DFGin None 1 14.3% 8RU8A
None None 1 14.3% 5JQ5A

Hover over column headers for tooltip help.

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 8RU8A P24941 1 298 298.0 I74:301 Type1 Inactive DFGin 8.4918 15.3722 None -138.93, 165.19 64.8, 51.39 -61.53, 999.0 281.7, 71.9 999.0, 999.0 out-out out 15.2096 Saltbr-out 14.4068 HRD-in -79.32, -55.83 85.03, -22.02 out-none-out SNCono none-out ActLoopNT-none 999.0 ActLoopCT-out nonTYR APEdihe_aaiii APEdist_nnno APE10-dihe-na -92.95, 127.12 APE9-dihe-na -56.69, 130.27 APE8-dihe-in -92.47, 122.83 APE8-rot-in 301.98 APE67-dihe-in -63.56, -25.08 -104.73, 1.3 APE12-dist-none 999.0 APE11-dist-none 999.0 APE10-dist-none 999.0 APE9-dist-out 11.2567 I10L,T14Q,V64I,K88E,K89V,D92K,Q131N None None XRAY 1.51 0.205 0.241 A 306.0 275.0 23 28 14 14 [[4, 286]] 1.0 8ru8 Homo sapiens CMGC_CDK2_HUMAN CMGC 1.5e-88 303.3 1.0 301.0 301.0 144 145 146 148 150 33 51 55 124 126 125 127.0 185 172 167 166 165 164 163 162 161 81 Cyclin-dependent kinase 2
CMGC CDK2 CDK2_HUMAN 5JQ5A P24941 3 298 298.0 I74:302 Type1 Inactive None 11.0359 18.5896 None -98.25, 154.49 69.12, 17.56 -59.33, 137.78 236.33, 97.04 85.8, -18.24 out-out out 15.2925 Saltbr-out 14.6918 HRD-in -87.26, -60.66 80.63, -8.99 out-out-out SNCooo out-out ActLoopNT-out 5.6422 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_oooo APE10-dihe-na -73.18, 129.81 APE9-dihe-na -70.39, 120.4 APE8-dihe-in -59.82, 139.82 APE8-rot-out 191.58 APE67-dihe-in -61.81, -24.27 -96.08, -3.96 APE12-dist-out 19.6212 APE11-dist-out 17.053 APE10-dist-out 18.6286 APE9-dist-out 10.1493 None None None XRAY 1.94 0.184 0.241 A 298.0 287.0 9 28 28 0 [[4, 286]] 1.0 5jq5 Homo sapiens CMGC_CDK2_HUMAN CMGC 6.3e-90 307.9 1.0 301.0 301.0 144 145 146 148 150 33 51 55 124 126 125 127.0 185 172 167 166 165 164 163 162 161 81 Cyclin-dependent kinase 2
CMGC CDK7 CDK7_HUMAN 8R9AA P50613 10 311 346.0 I74:402 Type1 Inactive DFGin 6.943 14.4733 BLAminus -142.15, 174.78 52.62, 81.62 -93.9, 33.78 285.76, 70.72 -69.96, -22.58 in-in in 9.2587 Saltbr-in 3.3795 HRD-in -71.93, -53.08 66.56, 13.4 in-in-out SNCiio in-out ActLoopNT-in 2.9091 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iooi APE10-dihe-na -140.21, 140.61 APE9-dihe-na -58.82, 163.62 APE8-dihe-in -59.71, 143.88 APE8-rot-out 11.83 APE67-dihe-in -59.39, -21.26 -63.14, -34.89 APE12-dist-in 10.5272 APE11-dist-out 5.2153 APE10-dist-out 9.2794 APE9-dist-in 3.8085 W132R,S164D,T170E None None XRAY 1.71 0.224 0.294 A 371.0 285.0 17 28 28 0 [[12, 295]] 1.0 8r9a Homo sapiens CMGC_CDK7_HUMAN CMGC 7.3e-78 269.6 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 8P6VJ P50613 10 310 346.0 I74:60401 Type1 Inactive DFGin 6.7923 15.477 BLAminus -127.02, 179.34 58.38, 68.34 -85.69, 24.62 280.05, 70.86 -67.13, -24.33 in-in in 8.2217 Saltbr-in 3.2147 HRD-in -67.24, -50.44 65.17, 9.5 in-in-out SNCiio in-out ActLoopNT-in 2.7585 ActLoopCT-out nonTYR APEdihe_aaioi APEdist_iiii APE10-dihe-na -78.14, 165.38 APE9-dihe-na 66.68, 132.55 APE8-dihe-in -61.61, 157.58 APE8-rot-out 165.5 APE67-dihe-in -65.89, -16.75 -62.4, -42.77 APE12-dist-in 13.1669 APE11-dist-in 10.6867 APE10-dist-in 6.3709 APE9-dist-in 3.3595 None None None EM 1.9 999.0 999.0 J 349.0 286.0 15 28 28 0 [[12, 295]] 1.0 8p6v Homo sapiens CMGC_CDK7_HUMAN CMGC 1.6e-78 271.7 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5OJ P50613 10 311 346.0 I74:401 Type1 Active DFGin 6.72 14.7979 BLAminus -137.92, -176.06 57.22, 65.94 -88.49, 25.05 285.22, 78.36 -71.06, -17.84 in-in in 8.0004 Saltbr-in 3.3701 HRD-in -61.91, -52.8 71.0, 10.09 in-in-in SNCiii in-in ActLoopNT-in 2.8697 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -132.65, -14.02 APE9-dihe-na -115.61, 138.37 APE8-dihe-in -48.22, 125.52 APE8-rot-in 295.73 APE67-dihe-in -68.0, -19.41 -43.31, -41.08 APE12-dist-in 12.958 APE11-dist-in 11.2047 APE10-dist-in 6.6632 APE9-dist-in 3.8824 None None None EM 2.5 999.0 999.0 J 391.0 297.0 5 28 28 0 [[12, 295]] 1.0 7b5o Homo sapiens CMGC_CDK7_HUMAN CMGC 2.4e-78 271.1 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5QJ P50613 10 311 346.0 I74:401 Type1 Active DFGin 6.8364 14.8992 BLAminus -147.46, 168.74 68.04, 74.93 -88.01, 20.02 281.19, 87.5 -69.68, -22.04 in-in in 7.9437 Saltbr-in 3.0368 HRD-in -66.27, -47.47 66.27, 29.92 in-in-in SNCiii in-in ActLoopNT-in 2.827 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -153.41, 51.31 APE9-dihe-na -157.4, 148.85 APE8-dihe-in -54.71, 127.13 APE8-rot-in 301.04 APE67-dihe-in -66.36, -17.91 -39.91, -44.29 APE12-dist-in 12.8434 APE11-dist-in 10.8134 APE10-dist-in 6.3364 APE9-dist-in 4.0731 None None None EM 2.5 999.0 999.0 J 391.0 297.0 5 28 28 0 [[12, 295]] 1.0 7b5q Homo sapiens CMGC_CDK7_HUMAN CMGC 2.4e-78 271.1 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 9HJ0J P50613 12 310 346.0 I74:60401 Type1 Inactive DFGin 6.8167 15.4482 BLAminus -132.37, -171.58 55.11, 65.05 -85.31, 21.39 278.87, 69.2 -69.07, -20.48 in-out in 8.2086 Saltbr-out 4.1765 HRD-in -66.92, -50.4 64.01, 10.9 out-in-in SNCoii in-in ActLoopNT-in 2.6454 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -127.73, 159.75 APE9-dihe-na 70.65, 131.86 APE8-dihe-in -50.1, 141.1 APE8-rot-in 304.02 APE67-dihe-in -65.42, -15.47 -59.14, -35.57 APE12-dist-in 13.4204 APE11-dist-in 11.1891 APE10-dist-in 6.8805 APE9-dist-in 3.582 D97N None None EM 2.6 999.0 999.0 J 349.0 280.0 19 28 25 3 [[12, 295]] 1.0 9hj0 Homo sapiens CMGC_CDK7_HUMAN CMGC 1.8e-78 271.6 1.0 301.0 301.0 154 155 156 158 160 41 62 66 134 136 135 137.0 195 182 177 176 175 174 173 172 171 92 Cyclin-dependent kinase 7

Ligand: I74 (Samuraciclib)

Total number of chains: 0
Active chains: 0
Total number of genes: 0
Spatial label Dihedral label Number of Chains Percent Representative

Hover over column headers for tooltip help.

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