Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tofacitinib | Ligand Info | |||||
| Structure Description | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | PDB:3LXN | ||||
| 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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LEU903
3.564
GLY904
3.155
GLU905
3.118
GLY906
2.858
HIS907
4.235
GLY909
3.149
LYS910
3.980
VAL911
3.227
ALA928
3.214
LYS930
3.598
ILE960
3.737
MET978
4.020
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| Ligand Name: ASP-015K | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 in complex with peficitinib | PDB:6AAM | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [2] |
| PDB Sequence |
DPTVFHKRYL
897 KKIRDLGGKV911 SLYCYDPTNT923 GEMVAVKALD935 AGPQHRSGWK945 QEIDILRTLY 955 HEHIIKYKGC965 CEDAGAASLQ975 LVMEYVPLGS985 LRDYLPRHSI995 GLAQLLLFAQ 1005 QICEGMAYLH1015 AQHYIHRNLA1025 ARNVLLDNDR1035 LVKIGDFGLA1045 KAVPPVFWYA 1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD1099 SSQSPPTKFL1109 ELIGLAQGQM 1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK1149 NCWETEASFR1159 PTFENLIPIL 1169 KTVHEKYQG
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| Ligand Name: PF-06700841 | Ligand Info | |||||
| Structure Description | Tyk2 with compound 23 | PDB:6DBM | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [3] |
| 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 .G4J or .G4J2 or .G4J3 or :3G4J;style chemicals stick;color identity;select .A:901 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG901
4.270
ASP902
4.415
LEU903
2.391
GLY904
3.135
GLU905
2.853
GLY906
3.070
HIS907
4.502
GLY909
3.395
LYS910
3.891
VAL911
2.986
ALA928
3.275
LYS930
3.186
ILE960
3.164
MET978
2.683
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| Ligand Name: CMP-6 | Ligand Info | |||||
| Structure Description | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | PDB:3LXP | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZA or .IZA2 or .IZA3 or :3IZA;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG901
3.910
LEU903
3.401
GLY904
4.106
GLU905
3.583
GLY906
3.520
VAL911
3.819
ALA928
3.165
LYS930
4.228
ILE960
3.710
MET978
3.618
GLU979
2.877
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | PDB:3LXP | ||||
| 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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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Tyk2 (JH1) in complex with adenosine di-phosphate | PDB:4GVJ | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [4] |
| PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGTGEMVA928 VKALKADAGP938 QHRSGWKQEI 948 DILRTLYHEH958 IIKYKGCCED968 AGAASLQLVM978 EYVPLGSLRD988 YLPRHSIGLA 998 QLLLFAQQIC1008 EGMAYLHAQH1018 YIHRDLAARN1028 VLLDNDRLVK1038 IGDFGLAKAV 1048 PEGHEYYRVR1058 EDGDSPVFWY1068 APECLKEYKF1078 YYASDVWSFG1088 VTLYELLTHC 1098 DSSQSPPTKF1108 LELIGIAQGQ1118 MTVLRLTELL1128 ERGERLPRPD1138 KCPAEVYHLM 1148 KNCWETEASF1158 RPTFENLIPI1168 LKTVHEKYRH1178
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:909 or .A:911 or .A:928 or .A:930 or .A:947 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:984 or .A:985 or .A:987 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU903
3.801
GLY904
3.716
GLU905
3.931
GLY909
4.765
VAL911
3.307
ALA928
3.386
LYS930
2.893
GLU947
4.899
ILE960
3.496
MET978
2.803
GLU979
1.913
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| Ligand Name: TPCA-1 | Ligand Info | |||||
| Structure Description | Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide. | PDB:7AX4 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [5] |
| PDB Sequence |
LSFHRVDQKE
588 ITQLSHLGQG598 TRTNVYEGRL608 RVELRVVLKV643 LDPSHHDIAL653 AFYETASLMS 663 QVSHTHLAFV673 HGVCVRGPEN683 IMVTEYVEHG693 PLDVWLRRER703 GHVPMAWKMV 713 VAQQLASALS723 YLENKNLVHG733 NVCGRNILLA743 RLGLAEGTSP753 FIKLSDPGVG 763 LGALSREERV773 ERIPWLAPEC783 LPSLSTAMDK797 WGFGATLLEI807 CFDGEAPLQS 817 RSPSEKEHFY827 QRQHRLPEPS837 CPQLATLTSQ847 CLTYEPTQRP857 SFRTILRDLT 867 R
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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 .NM7 or .NM72 or .NM73 or :3NM7;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:671 or .A:687 or .A:688 or .A:689 or .A:690 or .A:693 or .A:694 or .A:738 or .A:741 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Chloro-N-{2-[(Cyclopropylcarbonyl)amino]pyridin-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | The pseudokinase/kinase protein from JAK-family member TYK2 | PDB:4OLI | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
LSFHRVDQKE
588 ITQLSHLGQG598 TRTNVYEGRL608 RVELRVVLKV643 LDPSHHDIAL653 AFYETASLMS 663 QVSHTHLAFV673 HGVCVRGPEN683 IMVTEYVEHG693 PLDVWLRRER703 GHVPMAWKMV 713 VAQQLASALS723 YLENKNLVHG733 NVCGRNILLA743 RLGLAEGTSP753 FIKLSDPGVG 763 LGALSREERV773 ERIPWLAPEC783 LPGLSTAMDK797 WGFGATLLEI807 CFDGEAPLQS 817 RSPSEKEHFY827 QRQHRLPEPS837 CPQLATLTSQ847 CLTYEPTQRP857 SFRTILRDLT 867 RLQPPTVFHK894 RYLKKIRDLG904 EGHFGKVSLY914 CYDPTNDGTG924 EMVAVKALHR 941 SGWKQEIDIL951 RTLYHEHIIK961 YKGCCEDQGE971 KSLQLVMEYV981 PLGSLRDYLP 991 RHSIGLAQLL1001 LFAQQICEGM1011 AYLHSQHYIH1021 RNLAARNVLL1031 DNDVKIGDFG 1043 LAKAVPEGHE1053 YYRVREDGDS1063 PVFWYAPECL1073 KEYKFYYASD1083 VWSFGVTLYE 1093 LLTHCDSSQS1103 PPTKFLELIG1113 MTVLRLTELL1128 ERGERLPRPD1138 KCPCEVYHLM 1148 KNCWETEASF1158 RPTFENLIPI1168 LKTVHEKYQ
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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 .2TT or .2TT2 or .2TT3 or :32TT;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:741 or .A:758 or .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU595
3.592
GLY596
3.195
GLN597
3.191
GLY598
4.058
VAL603
3.634
VAL640
3.587
LYS642
4.558
GLU688
3.409
TYR689
3.340
VAL690
2.682
GLU691
3.319
HIS692
3.705
GLY693
3.548
PRO694
3.831
ARG738
3.715
ASN739
3.760
LEU741
3.473
SER758
4.686
ARG901
3.859
LEU903
3.426
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| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | Crystal Structure of kinase | PDB:5C03 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
LSFHRVDQKE
588 ITQLSHLGQG598 TRTNVYEGRL608 RELRVVLKVL644 DPSHHDIALA654 FYETASLMSQ 664 VSHTHLAFVH674 GVCVRGPENI684 MVTEYVEHGP694 LDVWLRRERG704 HVPMAWKMVV 714 AQQLASALSY724 LENKNLVHGN734 VCGRNILLAR744 LGLAEGTSPF754 IKLSDPGVGL 764 GALSREERVE774 RIPWLAPECL784 PLSTAMDKWG799 FGATLLEICF809 DGEAPLQSRS 819 PSEKEHFYQR829 QHRLPEPSCP839 QLATLTSQCL849 TYEPTQRPSF859 RTILRDLTRL 869
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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 .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:601 or .A:603 or .A:640 or .A:642 or .A:687 or .A:688 or .A:689 or .A:690 or .A:693 or .A:694 or .A:734 or .A:738 or .A:739 or .A:741 or .A:760 or .A:761 or .A:762 or .A:775; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU595
3.556
GLY596
4.170
GLN597
3.827
GLY598
3.362
THR599
2.563
THR601
2.640
VAL603
3.486
VAL640
3.730
LYS642
3.081
THR687
4.327
GLU688
2.932
TYR689
3.660
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| Ligand Name: 5-Phenyl-2-Ureidothiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Human TYK2 pseudokinase domain bound to a kinase inhibitor | PDB:3ZON | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
| PDB Sequence |
SQLSFHRVDQ
586 KEITQLSHLG596 QGTRTNVYEG606 RLRVELRVVL641 KVLDPSHHDI651 ALAFYETASL 661 MSQVSHTHLA671 FVHGVCVRGP681 ENIMVTEYVE691 HGPLDVWLRR701 ERGHVPMAWK 711 MVVAQQLASA721 LSYLENKNLV731 HGNVCGRNIL741 LARLGLAEGT751 SPFIKLSDPG 761 VGLGALSREE771 RVERIPWLAP781 ECLPLSTAMD796 KWGFGATLLE806 ICFDGEAPLQ 816 SRSPSEKEHF826 YQRQHRLPEP836 QLATLTSQCL849 TYEPTQRPSF859 RTILRDLTRL 869 Q
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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 .IK1 or .IK12 or .IK13 or :3IK1;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:693 or .A:694 or .A:738 or .A:741 or .A:758 or .A:759; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide | Ligand Info | |||||
| Structure Description | Tyk2 with compound 8 | PDB:6DBK | ||||
| Method | X-ray diffraction | Resolution | 2.00 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 .G5D or .G5D2 or .G5D3 or :3G5D;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU903
3.132
GLY904
3.047
GLU905
3.268
GLY906
2.963
HIS907
4.860
GLY909
3.245
LYS910
3.535
VAL911
3.125
ALA928
3.115
LYS930
3.552
ILE960
3.019
MET978
3.452
GLU979
2.492
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| Ligand Name: (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase with compound 13 | PDB:6VNS | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [9] |
| 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 .R5D or .R5D2 or .R5D3 or :3R5D;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU903
2.562
GLY904
2.899
GLU905
2.968
GLY906
3.448
PHE908
4.895
GLY909
3.124
LYS910
3.477
VAL911
2.978
ALA928
2.950
LYS930
3.493
ILE960
2.935
MET978
3.693
GLU979
2.427
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| Ligand Name: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase with compound 14 | PDB:6VNV | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [9] |
| 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 .R4Y or .R4Y2 or .R4Y3 or :3R4Y;style chemicals stick;color identity;select .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP902
4.836
LEU903
2.635
GLY904
2.960
GLU905
2.887
GLY906
3.339
GLY909
2.930
LYS910
3.477
VAL911
2.994
ALA928
2.932
LYS930
3.481
ILE960
2.955
MET978
3.668
GLU979
2.306
|
|||||
| Ligand Name: 2-[3-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 with Compound 11 | PDB:6X8F | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UWP or .UWP2 or .UWP3 or :3UWP;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:931 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1029 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
4.555
LEU903
2.656
GLY904
2.901
GLU905
2.776
GLY906
2.933
GLY909
2.831
LYS910
2.820
VAL911
2.835
ALA928
3.071
LYS930
3.089
ALA931
4.853
ILE960
2.919
MET978
4.620
GLU979
2.897
|
|||||
| Ligand Name: 6-[(2,5-Dimethoxyphenyl)sulfanyl]-3-(1-Methyl-1h-Pyrazol-4-Yl)[1,2,4]triazolo[4,3-B]pyridazine | Ligand Info | |||||
| Structure Description | 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 | PDB:4PY1 | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2YK or .2YK2 or .2YK3 or :32YK;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:984 or .A:985 or .A:1027 or .A:1028 or .A:1029 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU903
3.243
GLY904
3.496
GLU905
4.897
GLY909
3.641
LYS910
3.483
VAL911
2.972
ALA928
3.472
LYS930
3.474
ILE960
3.824
MET978
3.458
GLU979
3.138
|
|||||
| Ligand Name: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase with compound 19 | PDB:6VNX | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4V or .R4V2 or .R4V3 or :3R4V;style chemicals stick;color identity;select .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1029 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP902
4.410
LEU903
2.567
GLY904
3.331
GLU905
3.100
GLY906
3.540
GLY909
3.254
LYS910
3.348
VAL911
3.105
ALA928
2.992
LYS930
3.411
ILE960
2.970
MET978
3.690
GLU979
2.509
|
|||||
| Ligand Name: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase with compound 10 | PDB:6VNY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4S or .R4S2 or .R4S3 or :3R4S;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:906 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU903
3.705
GLY904
3.339
GLU905
3.497
GLY906
3.501
GLY909
3.716
LYS910
4.120
VAL911
3.427
ALA928
3.306
LYS930
4.246
ILE960
3.189
MET978
3.482
GLU979
3.506
|
|||||
| Ligand Name: N-((6-(1,6-Dihydro-1-methyl-4-(methylamino)imidazo(4,5-d)pyrrolo(2,3-b)pyridin-7-yl)-2-pyridinyl)methyl)-2-methoxyacetamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE | PDB:4WOV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 ELRVVLKVLD645 PSHHDIALAF655 YETASLMSQV 665 SHTHLAFVHG675 VCVRGPENIM685 VTEYVEHGPL695 DVWLRRERGH705 VPMAWKMVVA 715 QQLASALSYL725 ENKNLVHGNV735 CGRNILLARL745 GLAEGTSPFI755 KLSDPGVGLG 765 ALSREERVER775 IPWLAPECLP785 STAMDKWGFG801 ATLLEICFDG811 EAPLQSRSPS 821 EKEHFYQRQH831 RLPEPSCPQL841 ATLTSQCLTY851 EPTQRPSFRT861 ILRDLTRL |
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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 .3SM or .3SM2 or .3SM3 or :33SM;style chemicals stick;color identity;select .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:697 or .A:738 or .A:741 or .A:758; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS594
3.969
LEU595
1.950
GLY596
3.632
GLN597
2.541
GLY598
3.985
VAL603
3.618
VAL640
3.516
LYS642
3.349
THR687
3.805
GLU688
2.362
|
|||||
| Ligand Name: 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE | PDB:6NZE | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [13] |
| PDB Sequence |
FHRVDQKEIT
590 QLSHLGQGTR600 TNVYEGRLRL637 RVVLKVLDPS647 HHDIALAFYE657 TASLMSQVSH 667 THLAFVHGVC677 VRGPENIMVT687 EYVEHGPLDV697 WLRRERGHVP707 MAWKMVVAQQ 717 LASALSYLEN727 KNLVHGNVCG737 RNILLARLGL747 AEGTSPFIKL757 SDPGVGLGAL 767 SREERVERIP777 WLAPECLPST793 AMDKWGFGAT803 LLEICFDGEA813 PLQSRSPSEK 823 EHFYQRQHRL833 PEPSCPQLAT843 LTSQCLTYEP853 TQRPSFRTIL863 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L8Y or .L8Y2 or .L8Y3 or :3L8Y;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:741 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.777
GLY596
3.552
GLN597
4.273
VAL603
3.524
VAL640
3.724
LYS642
2.761
ALA671
3.139
PHE672
4.018
THR687
2.598
GLU688
2.023
TYR689
2.947
|
|||||
| Ligand Name: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE | PDB:6NZQ | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [14] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 ELRVVLKVLD645 PSHHDIALAF655 YETASLMSQV 665 SHTHLAFVHG675 VCVRGPENIM685 VTEYVEHGPL695 DVWLRRERGH705 VPMAWKMVVA 715 QQLASALSYL725 ENKNLVHGNV735 CGRNILLARL745 GLAEGTSPFI755 KLSDPGVGLG 765 ALSREERVER775 IPWLAPECLP785 STAMDKWGFG801 ATLLEICFDG811 EAPLQSRSPS 821 EKEHFYQRQH831 RLPEPSCPQL841 ATLTSQCLTY851 EPTQRPSFRT861 ILRDLT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LB4 or .LB42 or .LB43 or :3LB4;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:601 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:734 or .A:736 or .A:738 or .A:739 or .A:741 or .A:758 or .A:759; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.667
GLY596
3.630
GLN597
2.738
GLY598
2.428
THR599
4.249
THR601
4.032
VAL603
3.423
VAL640
3.071
LYS642
3.286
ALA671
3.125
PHE672
3.985
THR687
2.199
GLU688
2.340
|
|||||
| Ligand Name: 6-[[1-(4-cyanophenyl)-2-oxopyridin-3-yl]amino]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE | PDB:6NSL | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [15] |
| PDB Sequence |
FHRVDQKEIT
590 QLSHLGQGTR600 TNVYEGRLRL637 RVVLKVLDPS647 HHDIALAFYE657 TASLMSQVSH 667 THLAFVHGVC677 VGPENIMVTE688 YVEHGPLDVW698 LRRERGHVPM708 AWKMVVAQQL 718 ASALSYLENK728 NLVHGNVCGR738 NILLARLGLA748 EGTSPFIKLS758 DPGVGLGALS 768 REERVERIPW778 LAPECLPTAM795 DKWGFGATLL805 EICFDGEAPL815 QSRSPSEKEH 825 FYQRQHRLPE835 PSCPQLATLT845 SQCLTYEPTQ855 RPSFRTILRD865 L |
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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 .KZJ or .KZJ2 or .KZJ3 or :3KZJ;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:696 or .A:697 or .A:700 or .A:738 or .A:739 or .A:741 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.424
GLY596
3.248
GLN597
3.239
GLY598
4.485
VAL603
3.186
VAL640
3.648
LYS642
2.715
THR687
4.330
GLU688
2.426
TYR689
2.758
VAL690
2.044
GLU691
2.640
|
|||||
| Ligand Name: 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide | PDB:7K7Q | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [16] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 ELRVVLKVLD645 PSHHDIALAF655 YETASLMSQV 665 SHTHLAFVHG675 VCVRGPENIM685 VTEYVEHGPL695 DVWLRRERGH705 VPMAWKMVVA 715 QQLASALSYL725 ENKNLVHGNV735 CGRNILLARL745 GLAEGTSPFI755 KLSDPGVGLG 765 ALSREERVER775 IPWLAPECLP785 STAMDKWGFG801 ATLLEICFDG811 EAPLQSRSPS 821 EKEHFYQRQH831 RLPEPSCPQL841 ATLTSQCLTY851 EPTQRPSFRT861 ILRDLT |
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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 .VZG or .VZG2 or .VZG3 or :3VZG;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:734 or .A:736 or .A:738 or .A:739 or .A:741 or .A:757 or .A:758 or .A:759 or .A:775; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.777
GLY596
3.123
GLN597
3.201
GLY598
3.228
THR599
2.773
VAL603
3.708
VAL640
3.358
LYS642
2.821
ALA671
3.090
PHE672
4.079
THR687
2.945
GLU688
1.925
TYR689
2.855
VAL690
1.896
|
|||||
| Ligand Name: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE | PDB:6NZP | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [14] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 ELRVVLKVLD645 PSHHDIALAF655 YETASLMSQV 665 SHTHLAFVHG675 VCVRGPENIM685 VTEYVEHGPL695 DVWLRRERGH705 VPMAWKMVVA 715 QQLASALSYL725 ENKNLVHGNV735 CGRNILLARL745 GLAEGTSPFI755 KLSDPGVGLG 765 ALSREERVER775 IPWLAPECLP785 GSTAMDKWGF800 GATLLEICFD810 GEAPLQSRSP 820 SEKEHFYQRQ830 HRLPEPSCPQ840 LATLTSQCLT850 YEPTQRPSFR860 TILRDLTRL |
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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 .LB7 or .LB72 or .LB73 or :3LB7;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:741 or .A:757 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.679
GLY596
3.402
GLN597
2.645
GLY598
3.126
THR599
4.228
VAL603
3.590
VAL640
3.499
LYS642
2.882
ALA671
3.175
PHE672
4.013
THR687
2.801
GLU688
2.044
|
|||||
| Ligand Name: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE | PDB:6NZF | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [13] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 LRVVLKVLDP646 SHHDIALAFY656 ETASLMSQVS 666 HTHLAFVHGV676 CVPENIMVTE688 YVEHGPLDVW698 LRRERGHVPM708 AWKMVVAQQL 718 ASALSYLENK728 NLVHGNVCGR738 NILLARLGLA748 EGTSPFIKLS758 DPGVGLGALS 768 REERVERIPW778 LAPECLPSTA794 MDKWGFGATL804 LEICFDGEAP814 LQSRSPSEKE 824 HFYQRQHRLP834 EPLATLTSQC848 LTYEPTQRPS858 FRTILRD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L91 or .L912 or .L913 or :3L91;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:740 or .A:741 or .A:758 or .A:759; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.861
GLY596
3.350
GLN597
3.842
GLY598
4.836
VAL603
3.554
VAL640
3.773
LYS642
2.771
ALA671
3.209
PHE672
4.098
THR687
2.782
GLU688
2.047
TYR689
3.155
|
|||||
| Ligand Name: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide | PDB:6NZR | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [14] |
| PDB Sequence |
QLSFHRVDQK
587 EITQLSHLGQ597 GTRTNVYEGR607 LRELRVVLKV643 LDPSHHDIAL653 AFYETASLMS 663 QVSHTHLAFV673 HGVCVRGPEN683 IMVTEYVEHG693 PLDVWLRRER703 GHVPMAWKMV 713 VAQQLASALS723 YLENKNLVHG733 NVCGRNILLA743 RLGLAEGTSP753 FIKLSDPGVG 763 LGALSREERV773 ERIPWLAPEC783 LPGLSTAMDK797 WGFGATLLEI807 CFDGEAPLQS 817 RSPSEKEHFY827 QRQHRLPEPS837 CPQLATLTSQ847 CLTYEPTQRP857 SFRTILRDLT 867
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LAJ or .LAJ2 or .LAJ3 or :3LAJ;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:740 or .A:741 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.659
GLY596
3.424
GLN597
3.374
GLY598
4.639
VAL603
3.765
VAL640
3.473
LYS642
2.746
ALA671
3.212
PHE672
3.986
THR687
2.834
GLU688
1.992
TYR689
3.076
|
|||||
| Ligand Name: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide | PDB:6NZH | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [13] |
| PDB Sequence |
FHRVDQKEIT
590 QLSHLGQGTR600 TNVYEGRLLR638 VVLKVLDPSH648 HDIALAFYET658 ASLMSQVSHT 668 HLAFVHGVCV678 RGPENIMVTE688 YVEHGPLDVW698 LRRERGHVPM708 AWKMVVAQQL 718 ASALSYLENK728 NLVHGNVCGR738 NILLARLGLA748 EGTSPFIKLS758 DPGVGLGALS 768 REERVERIPW778 LAPECLPSTA794 MDKWGFGATL804 LEICFDGEAP814 LSPSEKEHFY 827 QRQHRLPEPS837 CPQLATLTSQ847 CLTYEPTQRP857 SFRTILRDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9A or .L9A2 or .L9A3 or :3L9A;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:671 or .A:672 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:741 or .A:758 or .A:759; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
2.725
GLY596
3.101
GLN597
3.212
GLY598
4.607
VAL603
3.558
VAL640
3.209
LYS642
2.836
ALA671
3.437
PHE672
4.087
THR687
3.035
GLU688
2.225
|
|||||
| Ligand Name: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide | PDB:7K7O | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | No | [16] |
| PDB Sequence |
SFHRVDQKEI
589 TQLSHLGQGT599 RTNVYEGRLR609 ELRVVLKVLD645 PSHHDIALAF655 YETASLMSQV 665 SHTHLAFVHG675 VCVRGPENIM685 VTEYVEHGPL695 DVWLRRERGH705 VPMAWKMVVA 715 QQLASALSYL725 ENKNLVHGNV735 CGRNILLARL745 GLAEGTSPFI755 KLSDPGVGLG 765 ALSREERVER775 IPWLAPECLP785 LSTAMDKWGF800 GATLLEICFD810 GEAPLQSRSP 820 SEKEHFYQRQ830 HRLPEPSCPQ840 LATLTSQCLT850 YEPTQRPSFR860 TILRDLT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZJ or .VZJ2 or .VZJ3 or :3VZJ;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:603 or .A:640 or .A:642 or .A:671 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:738 or .A:739 or .A:741 or .A:758 or .A:759; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU595
3.766
GLY596
3.840
GLN597
3.463
GLY598
3.367
THR599
4.763
VAL603
3.561
VAL640
3.465
LYS642
2.802
ALA671
3.591
THR687
2.989
GLU688
2.847
|
|||||
| Ligand Name: 2,6-Dichloro-N-{2-[(Cyclopropylcarbonyl)amino]pyridin-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE | PDB:4GIH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRNLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 EGHEYYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X5 or .0X52 or .0X53 or :30X5;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
4.475
LEU903
3.621
GLY904
3.475
GLU905
3.331
GLY906
4.060
VAL911
3.361
ALA928
3.509
ILE960
3.739
MET978
4.500
GLU979
3.531
|
|||||
| Ligand Name: 2,6-Dichloro-N-(2-Oxo-2,5-Dihydropyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | PDB:4GFO | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALWKQEIDI950 LRTLYHEHII 960 KYKGCCELQL976 VMEYVPLGSL986 RDYLPRHSIG996 LAQLLLFAQQ1006 ICEGMAYLHS 1016 QHYIHRNLAA1026 RNVLLDNDRL1036 VKIGDFGLAK1046 AVPEGHEYYR1056 VREDGDSPVF 1066 WYAPECLKEY1076 KFYYASDVWS1086 FGVTLYELLT1096 HCDSSQSPPT1106 KFLELIGIAQ 1116 GQMTVLRLTE1126 LLERGERLPR1136 PDKCPCEVYH1146 LMKNCWETEA1156 SFRPTFENLI 1166 PILKTVHEKY1176 RH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X2 or .0X22 or .0X23 or :30X2;style chemicals stick;color identity;select .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:1027 or .A:1028 or .A:1029 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,6-Dichloro-4-Cyano-N-{2-[(Cyclopropylcarbonyl)amino]pyridin-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide | PDB:4GII | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [17] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRNLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 EGHEYYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYRH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X6 or .0X62 or .0X63 or :30X6;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.486
LEU903
3.375
GLY904
3.486
GLU905
3.165
GLY906
4.349
VAL911
3.497
ALA928
3.614
ILE960
4.097
MET978
4.361
GLU979
3.798
TYR980
3.405
|
|||||
| Ligand Name: 2,6-Dichloro-N-[2-({[(1r,2r)-2-Fluorocyclopropyl]carbonyl}amino)pyridin-4-Yl]benzamide | Ligand Info | |||||
| Structure Description | Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | PDB:4GJ2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [17] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRNLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 EGHEYYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0XH or .0XH2 or .0XH3 or :30XH;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:913 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.146
LEU903
3.216
GLY904
3.483
GLU905
3.399
GLY906
4.281
VAL911
3.414
LEU913
4.802
ALA928
3.485
ILE960
3.924
MET978
4.892
GLU979
3.586
|
|||||
| Ligand Name: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model | PDB:5WAL | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [18] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRNLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 HEYYRVREDG1061 DSPVFWYAPE1071 CLKEYKFYYA1081 SDVWSFGVTL1091 YELLTHCDSS 1101 QSPPTKFLEL1111 IGIAQGQMTV1121 LRLTELLERG1131 ERLPRPDKCP1141 AEVYHLMKNC 1151 WETEASFRPT1161 FENLIPILKT1171 VHEKYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZS or .9ZS2 or .9ZS3 or :39ZS;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.686
LEU903
3.502
GLY904
3.488
GLU905
3.399
GLY906
4.910
VAL911
3.569
ALA928
3.370
ILE960
3.419
MET978
4.978
GLU979
3.278
|
|||||
| Ligand Name: 2,6-Dichloro-4-Cyano-N-[2-({[(1r,2r)-2-Fluorocyclopropyl]carbonyl}amino)pyridin-4-Yl]benzamide | Ligand Info | |||||
| Structure Description | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | PDB:4GJ3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [17] |
| PDB Sequence |
TVFHKRYLKK
899 IRDLGEGHFG909 KVSLYCYDPT919 NDGTGEMVAV929 KALKADAGPQ939 HRSGWKQEID 949 ILRTLYHEHI959 IKYKGCCEDA969 GAASLQLVME979 YVPLGSLRDY989 LPRHSIGLAQ 999 LLLFAQQICE1009 GMAYLHAQHY1019 IHRNLAARNV1029 LLDNDRLVKI1039 GDFGLAKAVP 1049 EGHEYYRVRE1059 DGDSPVFWYA1069 PECLKEYKFY1079 YASDVWSFGV1089 TLYELLTHCD 1099 SSQSPPTKFL1109 ELIGIAQGQM1119 TVLRLTELLE1129 RGERLPRPDK1139 CPAEVYHLMK 1149 NCWETEASFR1159 PTFENLIPIL1169 KTVHEKYR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0XP or .0XP2 or .0XP3 or :30XP;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:913 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
2.830
LEU903
3.301
GLY904
3.520
GLU905
3.224
GLY906
4.401
VAL911
3.483
LEU913
4.757
ALA928
3.532
ILE960
4.267
MET978
4.829
GLU979
3.870
|
|||||
| Ligand Name: N-{5-[(7-Chloroquinolin-4-Yl)sulfanyl]-1,3,4-Thiadiazol-2-Yl}thiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor | PDB:3NYX | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [19] |
| PDB Sequence |
PTVFHKRYLK
898 KIRDLGEGHF908 GKVSLYCYDP918 TNDGEMVAVK930 ALKADCGPQH940 RSGWKQEIDI 950 LRTLYHEHII960 KYKGCCEDQE971 KSLQLVMEYV981 PLGSLRDYLP991 RHSIGLAQLL 1001 LFAQQICEGM1011 AYLHSQHYIH1021 RNLAARNVLL1031 DNDRLVKIGD1041 FGLAKAVPEG 1051 HEYYRVREDG1061 DSPVFWYAPE1071 CLKEYKFYYA1081 SDVWSFGVTL1091 YELLTHCDSS 1101 QSPPTKFLEL1111 IGIAQGQMTV1121 LRLTELLERG1131 ERLPRPDKCP1141 CEVYHLMKNC 1151 WETEASFRPT1161 FENLIPILKT1171 VHEKYRH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TZ1 or .TZ12 or .TZ13 or :3TZ1;style chemicals stick;color identity;select .A:903 or .A:904 or .A:908 or .A:911 or .A:928 or .A:930 or .A:932 or .A:948 or .A:951 or .A:960 or .A:962 or .A:976 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1030 or .A:1040 or .A:1041 or .A:1042 or .A:1043; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU903
4.040
GLY904
3.778
PHE908
3.521
VAL911
4.064
ALA928
3.827
LYS930
2.724
LEU932
4.310
ILE948
4.626
LEU951
4.277
ILE960
3.649
TYR962
2.790
LEU976
3.517
|
|||||
| Ligand Name: 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of TYK2 with novel pyrrolidinone inhibitor | PDB:6OVA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| PDB Sequence |
DPTVFHKRYL
897 KKIRDLGEGH907 FGKVSLYCYD917 PTNDGTGEMV927 AVKALKSGWK945 QEIDILRTLY 955 HEHIIKYKGC965 CESLQLVMEY980 VPLGSLRDYL990 PRHSIGLAQL1000 LLFAQQICEG 1010 MAYLHSQHYI1020 HRNLAARNVL1030 LDNDRLVKIG1040 DFGLAKAVPE1050 GHEYYRVRED 1060 GDSPVFWYAP1070 ECLKEYKFYY1080 ASDVWSFGVT1090 LYELLTHCDS1100 SQSPPTKFLE 1110 LIAQGQMTVL1122 RLTELLERGE1132 RLPRPDKCPC1142 EVYHLMKNCW1152 ETEASFRPTF 1162 ENLIPILKTV1172 HEK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N9G or .N9G2 or .N9G3 or :3N9G;style chemicals stick;color identity;select .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:911 or .A:928 or .A:930 or .A:947 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:992 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP902
4.972
LEU903
3.288
GLY904
4.461
GLU905
3.953
GLY906
3.463
HIS907
4.668
VAL911
3.533
ALA928
3.564
LYS930
3.458
GLU947
4.829
ILE960
3.675
MET978
4.313
GLU979
3.534
|
|||||
| Ligand Name: 3-Azanyl-5-[(2~{s})-3-Methylbutan-2-Yl]-7-[1-Methyl-5-(2-Oxidanylpropan-2-Yl)pyrazol-3-Yl]-1~{h}-Pyrazolo[4,3-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one | PDB:5F1Z | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [21] |
| PDB Sequence |
ASDPTVFHKR
895 YLKKIRDLGE905 GHFGKVSLYC915 YDPTNDGTGE925 MVAVKALKSG943 WKQEIDILRT 953 LYHEHIIKYK963 GCCEDKSLQL976 VMEYVPLGSL986 RDYLPRHSIG996 LAQLLLFAQQ 1006 ICEGMAYLHS1016 QHYIHRNLAA1026 RNVLLDNDRL1036 VKIGDFGLAK1046 AVPEGHEYYR 1056 VREDGDSPVF1066 WYAPECLKEY1076 KFYYASDVWS1086 FGVTLYELLT1096 HCDSSQSPPT 1106 KFLELIGIAQ1116 GQMTVLRLTE1126 LLERGERLPR1136 PDKCPCEVYH1146 LMKNCWETEA 1156 SFRPTFENLI1166 PILKTVHEKY1176 H
|
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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 .5U3 or .5U32 or .5U33 or :35U3;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.882
LEU903
3.251
GLY904
3.772
GLU905
4.346
GLY906
4.436
VAL911
3.854
ALA928
3.582
ILE960
2.888
MET978
4.040
GLU979
3.089
|
|||||
| Ligand Name: 3-Azanyl-5-(2-Methylphenyl)-7-(1-Methylpyrazol-3-Yl)-1~{h}-Pyrazolo[4,3-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one | PDB:5F20 | ||||
| Method | X-ray diffraction | Resolution | 2.91 Å | Mutation | No | [21] |
| PDB Sequence |
DPTVFHKRYL
897 KKIRDLGEGH907 FGKVSLYCYD917 PTNDGTGEMV927 AVKALKGWKQ946 EIDILRTLYH 956 EHIIKYKGCC966 EDSLQLVMEY980 VPLGSLRDYL990 PRHSIGLAQL1000 LLFAQQICEG 1010 MAYLHSQHYI1020 HRNLAARNVL1030 LDNDRLVKIG1040 DFGLAKAVPE1050 GHEYYRVRED 1060 GDSPVFWYAP1070 ECLKEYKFYY1080 ASDVWSFGVT1090 LYELLTHCDS1100 SQSPPTKFLE 1110 LIGQGQMTVL1122 RLTELLERGE1132 RLPRPDKCPC1142 EVYHLMKNCW1152 ETEASFRPTF 1162 ENLIPILKTV1172 HEKY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5U4 or .5U42 or .5U43 or :35U4;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.508
LEU903
3.606
GLY904
3.740
GLU905
3.081
GLY906
3.428
VAL911
3.762
ALA928
3.705
ILE960
2.760
MET978
4.234
GLU979
3.014
TYR980
3.396
|
|||||
| Ligand Name: 6-[(3,5-Dimethylphenyl)amino]-8-(Methylamino)imidazo[1,2-B]pyridazine-3-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE | PDB:5TKD | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [22] |
| PDB Sequence |
FHRVDQKEIT
590 QLSHLGQGTR600 TNVYEGRLRL637 RVVLKVLDPS647 HHDIALAFYE657 TASLMSQVSH 667 THLAFVHGVC677 VRGPENIMVT687 EYVEHGPLDV697 WLRRERGHVP707 MAWKMVVAQQ 717 LASALSYLEN727 KNLVHGNVCG737 RNILLARLGL747 AEGTSPFIKL757 SDPGVGLGAL 767 SREERVERIP777 WLAPECLPST793 AMDKWGFGAT803 LLEICFDGEA813 PLRSPSEKEH 825 FYQRQHRLPE835 PSLATLTSQC848 LTYEPTQRPS858 FRTILRDL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7GL or .7GL2 or .7GL3 or :37GL;style chemicals stick;color identity;select .A:595 or .A:596 or .A:597 or .A:598 or .A:603 or .A:640 or .A:642 or .A:687 or .A:688 or .A:689 or .A:690 or .A:691 or .A:692 or .A:693 or .A:694 or .A:696 or .A:697 or .A:738 or .A:741 or .A:758 or .A:759; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU595
3.597
GLY596
2.938
GLN597
3.018
GLY598
3.609
VAL603
3.022
VAL640
3.572
LYS642
2.878
THR687
4.276
GLU688
2.430
TYR689
2.709
VAL690
2.031
|
|||||
| Ligand Name: 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase domain in complex with compound 30 | PDB:7UYU | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OV0 or .OV02 or .OV03 or :3OV0;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
2.681
LEU903
3.128
GLY904
3.448
GLU905
3.618
GLY906
4.024
VAL911
3.568
ALA928
3.034
ILE960
4.238
MET978
3.852
GLU979
2.999
TYR980
3.470
|
|||||
| Ligand Name: 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase domain in complex with compound 25 | PDB:7UYT | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OV5 or .OV52 or .OV53 or :3OV5;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.665
LEU903
3.569
GLY904
3.272
GLU905
3.704
GLY906
4.202
VAL911
3.437
ALA928
3.056
ILE960
4.253
MET978
3.919
GLU979
3.102
TYR980
3.639
|
|||||
| Ligand Name: 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase domain in complex with compound 16 | PDB:7UYS | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OVC or .OVC2 or .OVC3 or :3OVC;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
4.504
LEU903
3.337
GLY904
3.264
GLU905
3.293
GLY906
4.050
VAL911
3.408
ALA928
3.135
ILE960
3.835
MET978
3.801
GLU979
2.914
TYR980
3.418
|
|||||
| Ligand Name: 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 kinase domain in complex with compound 12 | PDB:7UYR | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OVI or .OVI2 or .OVI3 or :3OVI;style chemicals stick;color identity;select .A:901 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:988 or .A:1027 or .A:1028 or .A:1030 or .A:1040 or .A:1041; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
3.936
ASP902
3.581
LEU903
3.329
GLY904
3.527
GLU905
3.664
GLY906
4.221
VAL911
3.621
ALA928
3.094
LYS930
4.326
ILE960
4.228
MET978
4.553
GLU979
3.146
|
|||||
| Ligand Name: trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TYK2 with Compound 22 | PDB:6X8G | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UWM or .UWM2 or .UWM3 or :3UWM;style chemicals stick;color identity;select .A:901 or .A:903 or .A:904 or .A:905 or .A:906 or .A:909 or .A:910 or .A:911 or .A:928 or .A:930 or .A:960 or .A:978 or .A:979 or .A:980 or .A:981 or .A:982 or .A:983 or .A:984 or .A:985 or .A:988 or .A:1027 or .A:1028 or .A:1029 or .A:1030 or .A:1040 or .A:1041; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG901
4.311
LEU903
2.597
GLY904
2.640
GLU905
2.947
GLY906
3.287
GLY909
3.341
LYS910
3.934
VAL911
2.814
ALA928
3.024
LYS930
3.539
ILE960
2.904
MET978
4.328
GLU979
2.849
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| 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 | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor. Bioorg Med Chem. 2018 Oct 1;26(18):4971-4983. | ||||
| REF 3 | 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 4 | Lead identification of novel and selective TYK2 inhibitors. Eur J Med Chem. 2013 Sep;67:175-87. | ||||
| REF 5 | Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System. SLAS Discov. 2021 Jun;26(5):663-675. | ||||
| REF 6 | Structure of the pseudokinase-kinase domains from protein kinase TYK2 reveals a mechanism for Janus kinase (JAK) autoinhibition. Proc Natl Acad Sci U S A. 2014 Jun 3;111(22):8025-30. | ||||
| REF 7 | Structural and Functional Characterization of the JH2 Pseudokinase Domain of JAK Family Tyrosine Kinase 2 (TYK2). J Biol Chem. 2015 Nov 6;290(45):27261-27270. | ||||
| REF 8 | Human Tyk2 Pseudokinase Domain Bound to a Kinase Inhibitor | ||||
| REF 9 | 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 10 | 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 11 | 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 12 | Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain. J Biol Chem. 2015 Apr 24;290(17):11061-74. | ||||
| REF 13 | Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2). J Med Chem. 2019 Oct 24;62(20):8953-8972. | ||||
| REF 14 | Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165. J Med Chem. 2019 Oct 24;62(20):8973-8995. | ||||
| REF 15 | Identification of Imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors. ACS Med Chem Lett. 2019 Feb 21;10(3):383-388. | ||||
| REF 16 | Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2. J Med Chem. 2021 Jan 14;64(1):677-694. | ||||
| REF 17 | Lead optimization of a 4-aminopyridine benzamide scaffold to identify potent, selective, and orally bioavailable TYK2 inhibitors. J Med Chem. 2013 Jun 13;56(11):4521-36. | ||||
| REF 18 | Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model. Bioorg Med Chem Lett. 2017 Sep 15;27(18):4370-4376. | ||||
| REF 19 | A new regulatory switch in a JAK protein kinase. Proteins. 2011 Feb;79(2):393-401. | ||||
| REF 20 | Efficient synthesis of tert-butyl 3-cyano-3-cyclopropyl-2-oxopyrrolidine-4-carboxylates: Highly functionalized 2-pyrrolidinone enabling access to novel macrocyclic Tyk2 inhibitors. Bioorg Med Chem Lett. 2020 Mar 1;30(5):126963. | ||||
| REF 21 | Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors. J Med Chem. 2016 Jan 28;59(2):733-49. | ||||
| REF 22 | Identification of imidazo[1,2- b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm. 2016 Dec 15;8(4):700-712. | ||||
| REF 23 | 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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