Ligand: Y27

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

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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
AGC ROCK1 ROCK1_HUMAN 2ETRA Q13464 6 405 1354.0 Y27:60416 Type1 Active DFGin 6.0233 14.0327 BLAminus -115.35, 151.29 66.22, 120.62 -135.54, 23.8 302.55, 92.69 -59.35, -26.34 in-in in 8.7862 Saltbr-in 2.7333 HRD-in -66.03, -45.85 73.19, -11.33 in-in-in SNCiii in-in ActLoopNT-in 3.0951 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -134.94, 135.12 APE9-dihe-na 138.18, -155.48 APE8-dihe-in -122.76, 133.42 APE8-rot-in 310.03 APE67-dihe-in -71.74, -29.22 -38.34, -50.83 APE12-dist-in 11.7477 APE11-dist-in 11.548 APE10-dist-in 5.8769 APE9-dist-in 3.7015 None None None XRAY 2.6 0.252 0.266 A 415.0 400.0 0 29 29 0 [[76, 338]] 1.0 2etr AGC_ROCK1_HUMAN AGC 3.5e-94 320.7 1.0 260.0 260.0 215 216 217 219 221 105 124 128 195 197 196 198.0 260 244 239 238 237 236 235 234 233 154 Rho-associated protein kinase 1
AGC ROCK1 ROCK1_HUMAN 2ETRB Q13464 6 402 1354.0 Y27:60416 Type1 Inactive DFGin 5.8642 13.4794 BLAminus -117.79, 150.58 66.33, 120.21 -134.86, 36.11 306.16, 88.12 -76.52, 0.93 in-in in 8.6856 Saltbr-in 2.7524 HRD-in -64.78, -48.06 73.52, -11.25 in-in-out SNCiio in-out ActLoopNT-in 3.1344 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_iioo APE10-dihe-na -133.18, 138.43 APE9-dihe-na -103.78, 137.39 APE8-dihe-out 35.65, 91.86 APE8-rot-out 53.99 APE67-dihe-in -36.65, -43.6 -71.33, -4.49 APE12-dist-in 8.9107 APE11-dist-in 12.3333 APE10-dist-out 10.993 APE9-dist-out 9.4207 None None None XRAY 2.6 0.252 0.266 B 415.0 397.0 0 29 29 0 [[76, 338]] 1.0 2etr AGC_ROCK1_HUMAN AGC 3.5e-94 320.7 1.0 260.0 260.0 215 216 217 219 221 105 124 128 195 197 196 198.0 260 244 239 238 237 236 235 234 233 154 Rho-associated protein kinase 1

Ligand: Y27

Total number of chains: 6
Active chains: 4
Total number of genes: 3
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 5 83.3% 1Q8TA
DFGin ABAminus 1 16.7% 2H9VA

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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
AGC PRKACA KAPCA_BOVIN 2GNFA P00517 11 351 351.0 Y27:60501 Type1 Active DFGin 6.0407 14.1738 BLAminus -116.96, 178.88 58.65, 105.43 -113.78, 28.7 272.88, 66.05 -63.78, -25.92 in-in in 9.2018 Saltbr-in 2.5932 HRD-in -94.14, -47.78 64.37, 13.52 in-in-in SNCiii in-in ActLoopNT-in 2.8822 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -171.34, 163.17 APE9-dihe-na 124.68, -165.19 APE8-dihe-in -121.59, 134.6 APE8-rot-in 288.13 APE67-dihe-in -58.1, -28.51 -44.73, -50.81 APE12-dist-in 8.0234 APE11-dist-in 11.2036 APE10-dist-in 5.8077 APE9-dist-in 3.4001 L50I,V124M,E128D,Q182K,T184A TPO198,SEP339 TPO198,SEP339 XRAY 2.28 0.201 0.258 A 350.0 341.0 0 25 25 0 [[44, 298]] 1.0 2gnf Bos taurus AGC_PRKACA_BOVIN AGC 2.1e-95 324.8 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC PRKACA KAPCA_BOVIN 2GNJA P00517 15 351 351.0 Y27:60501 Type1 Active DFGin 6.1039 13.6767 BLAminus -125.2, 164.0 75.11, 93.42 -104.04, 27.11 286.53, 71.0 -58.19, -29.08 in-in in 9.0921 Saltbr-in 2.8299 HRD-in -86.57, -53.41 73.77, 21.07 in-in-in SNCiii in-in ActLoopNT-in 2.7763 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -156.71, 163.04 APE9-dihe-na 124.17, -165.73 APE8-dihe-in -116.96, 135.69 APE8-rot-in 293.77 APE67-dihe-in -62.53, -24.27 -43.03, -48.93 APE12-dist-in 8.108 APE11-dist-in 11.3187 APE10-dist-in 5.7869 APE9-dist-in 3.4239 L50I,Q182K,T184A TPO198,SEP339 TPO198,SEP339 XRAY 2.28 0.19 0.262 A 350.0 337.0 0 25 25 0 [[44, 298]] 1.0 2gnj Bos taurus AGC_PRKACA_BOVIN AGC 7.3e-95 323.0 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC PRKACA KAPCA_BOVIN 1Q8TA P00517 11 351 351.0 Y27:60930 Type1 Active DFGin 6.1851 14.3139 BLAminus -117.96, 176.23 66.27, 91.07 -99.92, 24.26 275.29, 66.15 -60.05, -23.97 in-in in 9.0544 Saltbr-in 2.5891 HRD-in -93.15, -51.44 72.41, 0.56 in-in-in SNCiii in-in ActLoopNT-in 2.9525 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -147.6, 160.94 APE9-dihe-na 131.1, -162.98 APE8-dihe-in -114.15, 135.68 APE8-rot-in 299.16 APE67-dihe-in -56.85, -26.83 -51.6, -49.02 APE12-dist-in 8.1774 APE11-dist-in 11.4755 APE10-dist-in 5.9128 APE9-dist-in 3.6886 None SEP11,TPO198,SEP339 SEP11,TPO198,SEP339 XRAY 2.0 0.182 0.229 A 350.0 341.0 0 25 25 0 [[44, 298]] 1.0 1q8t Bos taurus AGC_PRKACA_BOVIN AGC 1.3e-94 322.2 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC ROCK2 ROCK2_BOVIN 2H9VA Q28021 25 417 1388.0 Y27:500 Type1 Inactive DFGin 5.8532 13.3743 ABAminus -112.95, -9.44 -122.76, 149.79 -143.58, -5.13 306.08, 85.41 -38.72, -9.58 in-in in 9.2032 Saltbr-in 2.7224 HRD-in -79.43, -50.38 70.18, 0.12 in-in-in SNCiii in-in ActLoopNT-in 2.9979 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -144.4, 143.53 APE9-dihe-na 126.28, -170.44 APE8-dihe-in -95.31, 128.27 APE8-rot-in 291.56 APE67-dihe-in -48.07, -17.55 -32.2, -61.95 APE12-dist-in 10.1405 APE11-dist-in 11.4795 APE10-dist-in 5.8196 APE9-dist-in 4.2608 None None None XRAY 3.1 0.234 0.277 A 402.0 383.0 0 29 29 0 [[92, 354]] 1.0 2h9v Bos taurus AGC_ROCK2_BOVIN AGC 2.6e-93 317.9 1.0 260.0 260.0 231 232 233 235 237 121 140 144 211 213 212 214.0 276 260 255 254 253 252 251 250 249 170 Rho-associated protein kinase 2
AGC ROCK1 ROCK1_HUMAN 2ETRA Q13464 6 405 1354.0 Y27:60416 Type1 Active DFGin 6.0233 14.0327 BLAminus -115.35, 151.29 66.22, 120.62 -135.54, 23.8 302.55, 92.69 -59.35, -26.34 in-in in 8.7862 Saltbr-in 2.7333 HRD-in -66.03, -45.85 73.19, -11.33 in-in-in SNCiii in-in ActLoopNT-in 3.0951 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -134.94, 135.12 APE9-dihe-na 138.18, -155.48 APE8-dihe-in -122.76, 133.42 APE8-rot-in 310.03 APE67-dihe-in -71.74, -29.22 -38.34, -50.83 APE12-dist-in 11.7477 APE11-dist-in 11.548 APE10-dist-in 5.8769 APE9-dist-in 3.7015 None None None XRAY 2.6 0.252 0.266 A 415.0 400.0 0 29 29 0 [[76, 338]] 1.0 2etr Homo sapiens AGC_ROCK1_HUMAN AGC 3.5e-94 320.7 1.0 260.0 260.0 215 216 217 219 221 105 124 128 195 197 196 198.0 260 244 239 238 237 236 235 234 233 154 Rho-associated protein kinase 1
AGC ROCK1 ROCK1_HUMAN 2ETRB Q13464 6 402 1354.0 Y27:60416 Type1 Inactive DFGin 5.8642 13.4794 BLAminus -117.79, 150.58 66.33, 120.21 -134.86, 36.11 306.16, 88.12 -76.52, 0.93 in-in in 8.6856 Saltbr-in 2.7524 HRD-in -64.78, -48.06 73.52, -11.25 in-in-out SNCiio in-out ActLoopNT-in 3.1344 ActLoopCT-out nonTYR APEdihe_aaooi APEdist_iioo APE10-dihe-na -133.18, 138.43 APE9-dihe-na -103.78, 137.39 APE8-dihe-out 35.65, 91.86 APE8-rot-out 53.99 APE67-dihe-in -36.65, -43.6 -71.33, -4.49 APE12-dist-in 8.9107 APE11-dist-in 12.3333 APE10-dist-out 10.993 APE9-dist-out 9.4207 None None None XRAY 2.6 0.252 0.266 B 415.0 397.0 0 29 29 0 [[76, 338]] 1.0 2etr Homo sapiens AGC_ROCK1_HUMAN AGC 3.5e-94 320.7 1.0 260.0 260.0 215 216 217 219 221 105 124 128 195 197 196 198.0 260 244 239 238 237 236 235 234 233 154 Rho-associated protein kinase 1

Ligand: Y27

Total number of chains: 4
Active chains: 3
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 3 75.0% 1Q8TA
DFGin ABAminus 1 25.0% 2H9VA

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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
AGC PRKACA KAPCA_BOVIN 2GNFA P00517 11 351 351.0 Y27:60501 Type1 Active DFGin 6.0407 14.1738 BLAminus -116.96, 178.88 58.65, 105.43 -113.78, 28.7 272.88, 66.05 -63.78, -25.92 in-in in 9.2018 Saltbr-in 2.5932 HRD-in -94.14, -47.78 64.37, 13.52 in-in-in SNCiii in-in ActLoopNT-in 2.8822 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -171.34, 163.17 APE9-dihe-na 124.68, -165.19 APE8-dihe-in -121.59, 134.6 APE8-rot-in 288.13 APE67-dihe-in -58.1, -28.51 -44.73, -50.81 APE12-dist-in 8.0234 APE11-dist-in 11.2036 APE10-dist-in 5.8077 APE9-dist-in 3.4001 L50I,V124M,E128D,Q182K,T184A TPO198,SEP339 TPO198,SEP339 XRAY 2.28 0.201 0.258 A 350.0 341.0 0 25 25 0 [[44, 298]] 1.0 2gnf Bos taurus AGC_PRKACA_BOVIN AGC 2.1e-95 324.8 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC PRKACA KAPCA_BOVIN 2GNJA P00517 15 351 351.0 Y27:60501 Type1 Active DFGin 6.1039 13.6767 BLAminus -125.2, 164.0 75.11, 93.42 -104.04, 27.11 286.53, 71.0 -58.19, -29.08 in-in in 9.0921 Saltbr-in 2.8299 HRD-in -86.57, -53.41 73.77, 21.07 in-in-in SNCiii in-in ActLoopNT-in 2.7763 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -156.71, 163.04 APE9-dihe-na 124.17, -165.73 APE8-dihe-in -116.96, 135.69 APE8-rot-in 293.77 APE67-dihe-in -62.53, -24.27 -43.03, -48.93 APE12-dist-in 8.108 APE11-dist-in 11.3187 APE10-dist-in 5.7869 APE9-dist-in 3.4239 L50I,Q182K,T184A TPO198,SEP339 TPO198,SEP339 XRAY 2.28 0.19 0.262 A 350.0 337.0 0 25 25 0 [[44, 298]] 1.0 2gnj Bos taurus AGC_PRKACA_BOVIN AGC 7.3e-95 323.0 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC PRKACA KAPCA_BOVIN 1Q8TA P00517 11 351 351.0 Y27:60930 Type1 Active DFGin 6.1851 14.3139 BLAminus -117.96, 176.23 66.27, 91.07 -99.92, 24.26 275.29, 66.15 -60.05, -23.97 in-in in 9.0544 Saltbr-in 2.5891 HRD-in -93.15, -51.44 72.41, 0.56 in-in-in SNCiii in-in ActLoopNT-in 2.9525 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -147.6, 160.94 APE9-dihe-na 131.1, -162.98 APE8-dihe-in -114.15, 135.68 APE8-rot-in 299.16 APE67-dihe-in -56.85, -26.83 -51.6, -49.02 APE12-dist-in 8.1774 APE11-dist-in 11.4755 APE10-dist-in 5.9128 APE9-dist-in 3.6886 None SEP11,TPO198,SEP339 SEP11,TPO198,SEP339 XRAY 2.0 0.182 0.229 A 350.0 341.0 0 25 25 0 [[44, 298]] 1.0 1q8t Bos taurus AGC_PRKACA_BOVIN AGC 1.3e-94 322.2 1.0 260.0 260.0 184 185 186 188 190 73 92 96 164 166 165 167.0 221 209 204 203 202 201 200 199 198 122 cAMP-dependent protein kinase catalytic subunit alpha
AGC ROCK2 ROCK2_BOVIN 2H9VA Q28021 25 417 1388.0 Y27:500 Type1 Inactive DFGin 5.8532 13.3743 ABAminus -112.95, -9.44 -122.76, 149.79 -143.58, -5.13 306.08, 85.41 -38.72, -9.58 in-in in 9.2032 Saltbr-in 2.7224 HRD-in -79.43, -50.38 70.18, 0.12 in-in-in SNCiii in-in ActLoopNT-in 2.9979 ActLoopCT-in nonTYR APEdihe_aaiii APEdist_iiii APE10-dihe-na -144.4, 143.53 APE9-dihe-na 126.28, -170.44 APE8-dihe-in -95.31, 128.27 APE8-rot-in 291.56 APE67-dihe-in -48.07, -17.55 -32.2, -61.95 APE12-dist-in 10.1405 APE11-dist-in 11.4795 APE10-dist-in 5.8196 APE9-dist-in 4.2608 None None None XRAY 3.1 0.234 0.277 A 402.0 383.0 0 29 29 0 [[92, 354]] 1.0 2h9v Bos taurus AGC_ROCK2_BOVIN AGC 2.6e-93 317.9 1.0 260.0 260.0 231 232 233 235 237 121 140 144 211 213 212 214.0 276 260 255 254 253 252 251 250 249 170 Rho-associated protein kinase 2