Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T78932 | Target Info | |||
Target Name | TYK2 tyrosine kinase (TYK2) | ||||
Synonyms | Non-receptor tyrosine-protein kinase TYK2 | ||||
Target Type | Successful Target | ||||
Gene Name | TYK2 | ||||
Biochemical Class | Kinase | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | Phosphonotyrosine | Ligand Info | |||
Canonical SMILES | C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O | ||||
InChI | 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | ||||
InChIKey | DCWXELXMIBXGTH-QMMMGPOBSA-N | ||||
PubChem Compound ID | 30819 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 3LXP Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | ||||||
Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
PDB Sequence |
DPTVFHKRYL
897 KKIRDLGEGH907 FGKVSLYCYD917 PTNTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRDLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 EGHEYRVGDS1063 PVFWYAPECL1073 KEYKFYYASD1083 VWSFGVTLYE1093 LLTHCDSSQS 1103 PPTKFLELIG1113 IAQGQMTVLR1123 LTELLERGER1133 LPRPDKCPAE1143 VYHLMKNCWE 1153 TEASFRPTFE1163 NLIPILKTVH1173 EKYQG
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PDB ID: 6DBK Tyk2 with compound 8 | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHSQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYQG
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PDB ID: 6VNS Crystal structure of TYK2 kinase with compound 13 | ||||||
Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [3] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHSQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYQG
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PDB ID: 6VNV Crystal structure of TYK2 kinase with compound 14 | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [3] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TEMVAVKALK933 APQHRSGWKQ946 EIDILRTLYH 956 EHIIKYKGCC966 LQLVMEYVPL983 GSLRDYLPRH993 SIGLAQLLLF1003 AQQICEGMAY 1013 LHSQHYIHRD1023 LAARNVLLDN1033 DRLVKIGDFG1043 LAKAVPEGHE1053 YRVREDGDSP 1064 VFWYAPECLK1074 EYKFYYASDV1084 WSFGVTLYEL1094 LTHCDSSQSP1104 PTKFLELIGI 1114 AQGQMTVLRL1124 TELLERGERL1134 PRPDKCPAEV1144 YHLMKNCWET1154 EASFRPTFEN 1164 LIPILKTVHE1174 KYQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1051 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6X8F Crystal structure of TYK2 with Compound 11 | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [4] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCLQ975 LVMEYVPLGS985 LRDYLPRHSI995 GLAQLLLFAQ 1005 QICEGMAYLH1015 SQHYIHRDLA1025 ARNVLLDNDR1035 LVKIGDFGLA1045 KAVPEGHEYR 1056 VREDGDSPVF1066 WYAPECLKEY1076 KFYYASDVWS1086 FGVTLYELLT1096 HCDSSQSPPT 1106 KFLELIGIAQ1116 GQMTVLRLTE1126 LLERGERLPR1136 PDKCPAEVYH1146 LMKNCWETEA 1156 SFRPTFENLI1166 PILKTVHEKY1176 QG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 4PY1 Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | ||||||
Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [5] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHSQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6VNX Crystal structure of TYK2 kinase with compound 19 | ||||||
Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [3] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHSQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1051 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6X8G Crystal structure of TYK2 with Compound 22 | ||||||
Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [4] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNEMVAVKAL932 KAGPQHRSGW944 KQEIDILRTL 954 YHEHIIKYKG964 CCEDAGAASL974 QLVMEYVPLG984 SLRDYLPRHS994 IGLAQLLLFA 1004 QQICEGMAYL1014 HSQHYIHRDL1024 AARNVLLDND1034 RLVKIGDFGL1044 AKAVPEGHEY 1055 RVDGDSPVFW1067 YAPECLKEYK1077 FYYASDVWSF1087 GVTLYELLTH1097 CDSSQSPPTK 1107 FLELIGIAQG1117 QMTVLRLTEL1127 LERGERLPRP1137 DKCPAEVYHL1147 MKNCWETEAS 1157 FRPTFENLIP1167 ILKTVHEKYQ1177 G
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6VNY Crystal structure of TYK2 kinase with compound 10 | ||||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [3] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHSQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYRDGD1062 SPVFWYAPEC1072 LKEYKFYYAS1082 DVWSFGVTLY1092 ELLTHCDSSQ 1102 SPPTKFLELI1112 GIAQGQMTVL1122 RLTELLERGE1132 RLPRPDKCPA1142 EVYHLMKNCW 1152 ETEASFRPTF1162 ENLIPILKTV1172 HEKYQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6DBM Tyk2 with compound 23 | ||||||
Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [2] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYEM926 VAVKALKQHR941 SGWKQEIDIL951 RTLYHEHIIK 961 YKGCCEDAGA971 ASLQLVMEYV981 PLGSLRDYLP991 RHSIGLAQLL1001 LFAQQICEGM 1011 AYLHSQHYIH1021 RDLAARNVLL1031 DNDRLVKIGD1041 FGLAKAVPEG1051 HEYRDGDSPV 1065 FWYAPECLKE1075 YKFYYASDVW1085 SFGVTLYELL1095 THCDSSQSPP1105 TKFLELIGIA 1115 QGQMTVLRLT1125 ELLERGERLP1135 RPDKCPAEVY1145 HLMKNCWETE1155 ASFRPTFENL 1165 IPILKTVHEK1175 YQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 3LXN Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | ||||||
Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
PDB Sequence |
DPTVFHKRYL
897 KKIRDLGEGH907 FGKVSLYCYD917 PTNDGTGEMV927 AVKALKADAG937 PQHRSGWKQE 947 IDILRTLYHE957 HIIKYKGCCE967 DAGAASLQLV977 MEYVPLGSLR987 DYLPRHSIGL 997 AQLLLFAQQI1007 CEGMAYLHAQ1017 HYIHRDLAAR1027 NVLLDNDRLV1037 KIGDFGLAKA 1047 VPEGHEYRVG1061 DSPVFWYAPE1071 CLKEYKFYYA1081 SDVWSFGVTL1091 YELLTHCDSS 1101 QSPPTKFLEL1111 IGIAQGQMTV1121 LRLTELLERG1131 ERLPRPDKCP1141 AEVYHLMKNC 1151 WETEASFRPT1161 FENLIPILKT1171 VHEKYQG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1055 or .A:1056 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7UYU Crystal structure of TYK2 kinase domain in complex with compound 30 | ||||||
Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [6] |
PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALRSGWKQ946 EIDILRTLYH 956 EHIIKYKGCC966 EDLQLVMEYV981 PLGSLRDYLP991 RHSIGLAQLL1001 LFAQQICEGM 1011 AYLHAQHYIH1021 RDLAARNVLL1031 DNDRLVKIGD1041 FGLAKAVPHE1053 RVSPVFWYAP 1070 ECLKEYKFYY1080 ASDVWSFGVT1090 LYELLTHCDS1100 SQSPPTKFLE1110 LIGIAQGQMT 1120 VLRLTELLER1130 GERLPRPDKC1140 PCEVYHLMKN1150 CWETEASFRP1160 TFENLIPILK 1170 TVHEKYQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:1020 or .A:1022 or .A:1046 or .A:1047 or .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1056 or .A:1057 or .A:1076 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7UYT Crystal structure of TYK2 kinase domain in complex with compound 25 | ||||||
Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [6] |
PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGEMVAVKA931 LKHRSGWKQE947 IDILRTLYHE 957 HIIKYKGCCE967 DQGEKSLQLV977 MEYVPLGSLR987 DYLPRHSIGL997 AQLLLFAQQI 1007 CEGMAYLHAQ1017 HYIHRDLAAR1027 NVLLDNDRLV1037 KIGDFGLAKA1047 VPHERVREDG 1061 DSPVFWYAPE1071 CLKEYKFYYA1081 SDVWSFGVTL1091 YELLTHCDSS1101 QSPPTKFLEL 1111 IGIAQGQMTV1121 LRLTELLERG1131 ERLPRPDKCP1141 CEVYHLMKNC1151 WETEASFRPT 1161 FENLIPILKT1171 VHEKYQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:946 or .A:1020 or .A:1022 or .A:1046 or .A:1047 or .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1056 or .A:1057 or .A:1076 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7UYR Crystal structure of TYK2 kinase domain in complex with compound 12 | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [6] |
PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADCGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDQ969 GEKSLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRDLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 ERVRDSPVFW1067 YAPECLKEYK1077 FYYASDVWSF1087 GVTLYELLTH1097 CDSSQSPPTK 1107 FLELIGIAQG1117 QMTVLRLTEL1127 LERGERLPRP1137 DKCPCEVYHL1147 MKNCWETEAS 1157 FRPTFENLIP1167 ILKTVHEKYQ1177
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:946 or .A:1020 or .A:1022 or .A:1046 or .A:1047 or .A:1048 or .A:1049 or .A:1053 or .A:1056 or .A:1057 or .A:1076 or .A:1077 or .A:1078 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7UYS Crystal structure of TYK2 kinase domain in complex with compound 16 | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [6] |
PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKCGPQHR941 SGWKQEIDIL 951 RTLYHEHIIK961 YKGCCEDQGE971 KSLQLVMEYV981 PLGSLRDYLP991 RHSIGLAQLL 1001 LFAQQICEGM1011 AYLHAQHYIH1021 RDLAARNVLL1031 DNDRLVKIGD1041 FGLAKAVPHE 1053 RVREDSPVFW1067 YAPECLKEYK1077 FYYASDVWSF1087 GVTLYELLTH1097 CDSSQSPPTK 1107 FLELIGIAQG1117 QMTVLRLTEL1127 LERGERLPRP1137 DKCPCEVYHL1147 MKNCWETEAS 1157 FRPTFENLIP1167 ILKTVHEKYQ1177
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:946 or .A:1020 or .A:1022 or .A:1046 or .A:1047 or .A:1048 or .A:1049 or .A:1052 or .A:1053 or .A:1056 or .A:1057 or .A:1076 or .A:1077 or .A:1078 or .A:1079; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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References | Top | ||||
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REF 1 | Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. J Mol Biol. 2010 Jul 16;400(3):413-33. | ||||
REF 2 | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J Med Chem. 2018 Oct 11;61(19):8597-8612. | ||||
REF 3 | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg Med Chem. 2020 May 15;28(10):115481. | ||||
REF 4 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J Med Chem. 2020 Nov 25;63(22):13561-13577. | ||||
REF 5 | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold. Bioorg Med Chem Lett. 2014 Sep 1;24(17):4132-40. | ||||
REF 6 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg Med Chem Lett. 2022 Oct 1;73:128891. |
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