Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86437 | Target Info | |||
| Target Name | HUMAN janus kinase 1 (JAK-1) | ||||
| Synonyms | Tyrosine-protein kinase JAK1; JAK1B; JAK1A | ||||
| Gene Name | JAK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6BBU Crystal Structure of JAK1 in complex with compound 25 | ||||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [1] |
| PDB Sequence |
PTHFEKRFLK
876 RIRDLGEGHF886 GKVELCRYDP896 EGDNTGEQVA906 VKSLKPNHIA920 DLKKEIEILR 930 NLYHENIVKY940 KGICTENGIK953 LIMEFLPSGS963 LKEYLPKNKN973 KINLKQQLKY 983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG1023 LTKAIETDKE 1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL1075 TYCDSDSSPM 1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY1125 QLMRKCWEFQ 1135 PSNRTSFQNL1145 IEGFEALLK
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| PDB ID: 6W8L Crystal structure of JAK1 kinase with compound 10 | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [2] |
| PDB Sequence |
PTHFEKRFLK
876 RIRDLGEGHF886 GKVELCRYDP896 EGDNTGEQVA906 VKSLKNHIAD921 LKKEIEILRN 931 LYHENIVKYK941 GICTENGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDRDSPVF1046 WYAPECLMQS1056 KFYIASDVWS1066 FGVTLHELLT1076 YCDSDSSPMA 1086 LFLKMIGPTH1096 GQMTVTRLVN1106 TLKEGKRLPC1116 PPNCPDEVYQ1126 LMRKCWEFQP 1136 SNRTSFQNLI1146 EGFEALLK
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| PDB ID: 5KHX Crystal structure of JAK1 in complex with PF-4950736 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
PTHFEKRFLK
876 RIRDLGKVEL891 CRYDPEGDNT901 GEQVAVKSLK911 NHIADLKKEI926 EILRNLYHEN 936 IVKYKGICTE946 DGGNGIKLIM956 EFLPSGSLKE966 YLPKNKNKIN976 LKQQLKYAVQ 986 ICKGMDYLGS996 RQYVHRDLAA1006 RNVLVESEHQ1016 VKIGDFGLTK1026 AIETDKETVK 1038 DDRDSPVFWY1048 APECLMQSKF1058 YIASDVWSFG1068 VTLHELLTYC1078 DSDSSPMALF 1088 LKMIGPTHGQ1098 MTVTRLVNTL1108 KEGKRLPCPP1118 NCPDEVYQLM1128 RKCWEFQPSN 1138 RTSFQNLIEG1148 FEALLK
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| PDB ID: 5KHW Crystal structure of JAK1 in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [3] |
| PDB Sequence |
PTHFEKRFLK
876 RIRDLGEGHF886 GKVELCRYDP896 EGDNTGEQVA906 VKSLKHIADL922 KKEIEILRNL 932 YHENIVKYKG942 ICTENGIKLI955 MEFLPSGSLK965 EYLPKNKNKI975 NLKQQLKYAV 985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT1025 KAIETDKETV 1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY1077 CDSDSSPMAL 1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL1127 MRKCWEFQPS 1137 NRTSFQNLIE1147 GFEALL
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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:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6DBN Jak1 with compound 23 | ||||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [4] |
| PDB Sequence |
PTHFEKRFLK
876 RIRDLGEGHF886 GKVELCRYDP896 EGDNTGEQVA906 VKSLKPNHIA920 DLKKEIEILR 930 NLYHENIVKY940 KGICTENGIK953 LIMEFLPSGS963 LKEYLPKNKN973 KINLKQQLKY 983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG1023 LTKAIETDKE 1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL1075 TYCDSDSSPM 1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY1125 QLMRKCWEFQ 1135 PSNRTSFQNL1145 IEGFEALLK
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N7A Structure of the human JAK1 kinase domain with compound 39 | ||||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [5] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDRDSPVF1046 WYAPECLMQS1056 KFYIASDVWS1066 FGVTLHELLT1076 YCDSDSSPMA 1086 LFLKMIGHGQ1098 MTVTRLVNTL1108 KEGKRLPCPP1118 NCPDEVYQLM1128 RKCWEFQPSN 1138 RTSFQNLIEG1148 FEALLK
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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:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N77 Structure of the human JAK1 kinase domain with compound 15 | ||||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [5] |
| PDB Sequence |
DPTHFEKRFL
875 KRIRDLGEGH885 FGKVELCRYD895 PEGDNTGEQV905 AVKSLKPNHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDRDSPVF1046 WYAPECLMQS1056 KFYIASDVWS1066 FGVTLHELLT1076 YCDSDSSPMA 1086 LFLKMIGPTH1096 GQMTVTRLVN1106 TLKEGKRLPC1116 PPNCPDEVYQ1126 LMRKCWEFQP 1136 SNRTSFQNLI1146 EGFEALLK
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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:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N7C Structure of the human JAK1 kinase domain with compound 56 | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [5] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDSPVFWY1048 APECLMQSKF1058 YIASDVWSFG1068 VTLHELLTYC1078 DSDSSPMALF 1088 LKMIGPQMTV1101 TRLVNTLKEG1111 KRLPCPPNCP1121 DEVYQLMRKC1131 WEFQPSNRTS 1141 FQNLIEGFEA1151 LLK
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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:924 or .A:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RSH Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [6] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TEGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RSD Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [7] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TEGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N7D Structure of the human JAK1 kinase domain with compound 54 | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [5] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDRDSPVF1046 WYAPECLMQS1056 KFYIASDVWS1066 FGVTLHELLT1076 YCDSDSSPMA 1086 LFLKMIGPTH1096 GQMTVTRLVN1106 TLKEGKRLPC1116 PPNCPDEVYQ1126 LMRKCWEFQP 1136 SNRTSFQNLI1146 EGFEALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RSB Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TEGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1039 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RSE Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TEGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N7B Structure of the human JAK1 kinase domain with compound 38 | ||||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [5] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTGIKL954 IMEFLPSGSL964 KEYLPKNKNK974 INLKQQLKYA 984 VQICKGMDYL994 GSRQYVHRDL1004 AARNVLVESE1014 HQVKIGDFGL1024 TKAIETDKET 1036 VKDDRDSPVF1046 WYAPECLMQS1056 KFYIASDVWS1066 FGVTLHELLT1076 YCDSDSSPMA 1086 LFLKMIGPTH1096 GQMTVTRLVN1106 TLKEGKRLPC1116 PPNCPDEVYQ1126 LMRKCWEFQP 1136 SNRTSFQNLI1146 EGFEALLK
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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:924 or .A:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6N78 Structure of the human JAK1 kinase domain with compound 21 | ||||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [5] |
| PDB Sequence |
DPTHFEKRFL
875 KRIRDLGEGH885 FGKVELCRYD895 PEGDNTGEQV905 AVKSLKPHIA920 DLKKEIEILR 930 NLYHENIVKY940 KGICTGIKLI955 MEFLPSGSLK965 EYLPKNKNKI975 NLKQQLKYAV 985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT1025 KAIETDKETV 1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY1077 CDSDSSPMAL 1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PPDEVYQLMR1129 KCWEFQPSNR 1139 TSFQNLIEGF1149 EALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5WO4 JAK1 complexed with compound 28 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [10] |
| PDB Sequence |
DIVSEKKPAT
863 EVDPTHFEKR873 FLKRIRDLGE883 GHFGKVELCR893 YDPEGDNTGE903 QVAVKSLKPN 917 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTEN950 GIKLIMEFLP960 SGSLKEYLPK 970 NKNKINLKQQ980 LKYAVQICKG990 MDYLGSRQYV1000 HRDLAARNVL1010 VESEHQVKIG 1020 DFGLTKAIET1030 DKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH 1072 ELLTYCDSDS1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD 1122 EVYQLMRKCW1132 EFQPSNRTSF1142 QNLIEGFEAL1152 LK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RSC Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [11] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TEGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6SM8 Human jak1 kinase domain in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [12] |
| PDB Sequence |
> Chain A
GDIVSEKKPA 862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 ENHIADLKKE925 IEILRNLYHE935 NIVKYKGICT945 EGNGIKLIME957 FLPSGSLKEY 967 LPKNKNKINL977 KQQLKYAVQI987 CKGMDYLGSR997 QYVHRDLAAR1007 NVLVESEHQV 1017 KIGDFGLTKA1027 IETDKETVKD1039 DRDSPVFWYA1049 PECLMQSKFY1059 IASDVWSFGV 1069 TLHELLTYCD1079 SDSSPMALFL1089 KMIGPTHGQM1099 TVTRLVNTLK1109 EGKRLPCPPN 1119 CPDEVYQLMR1129 KCWEFQPSNR1139 TSFQNLIEGF1149 EALLK> Chain B VDPTHFEKRF 874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPEG916 NHIADLKKEI 926 EILRNLYHEN936 IVKYKGICTE946 GNGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 EKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH1072 ELLTYCDSDS 1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD1122 EVYQLMRKCW 1132 EFQPSNRTSF1142 QNLIEGFEAL1152 LK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059 or .B:924 or .B:1000 or .B:1002 or .B:1026 or .B:1027 or .B:1028 or .B:1029 or .B:1032 or .B:1033 or .B:1036 or .B:1037 or .B:1038 or .B:1056 or .B:1057 or .B:1058 or .B:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS924[A]
4.646
VAL1000[A]
3.997
ARG1002[A]
4.341
LYS1026[A]
2.810
ALA1027[A]
3.713
ILE1028[A]
3.762
GLU1029[A]
4.985
LYS1032[A]
3.344
GLU1033[A]
1.341
THR1036[A]
1.354
VAL1037[A]
3.741
LYS1038[A]
2.856
SER1056[A]
3.685
LYS1057[A]
2.867
PHE1058[A]
2.747
TYR1059[A]
3.841
|
|||||
| PDB ID: 4E5W JAK1 kinase (JH1 domain) in complex with compound 26 | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [13] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKN 917 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTEN950 GIKLIMEFLP960 SGSLKEYLPK 970 NKNKINLKQQ980 LKYAVQICKG990 MDYLGSRQYV1000 HRDLAARNVL1010 VESEHQVKIG 1020 DFGLTKAIET1030 DKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH 1072 ELLTYCDSDS1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD 1122 EVYQLMRKCW1132 EFQPSNRTSF1142 QNLIEGFEAL1152 LK
|
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4E4N JAK1 kinase (JH1 domain) in complex with compound 49 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTEG951 IKLIMEFLPS961 GSLKEYLPKN 971 KNKINLKQQL981 KYAVQICKGM991 DYLGSRQYVH1001 RDLAARNVLV1011 ESEHQVKIGD 1021 FGLTKAIETD1031 KETVKDDRDS1043 PVFWYAPECL1053 MQSKFYIASD1063 VWSFGVTLHE 1073 LLTYCDSDSS1083 PMALFLKMIG1093 PTHGQMTVTR1103 LVNTLKEGKR1113 LPCPPNCPDE 1123 VYQLMRKCWE1133 FQPSNRTSFQ1143 NLIEGFEALL1153 K
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4IVB JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTEG951 IKLIMEFLPS961 GSLKEYLPKN 971 KNKINLKQQL981 KYAVQICKGM991 DYLGSRQYVH1001 RDLAARNVLV1011 ESEHQVKIGD 1021 FGLTKAIETD1031 KETVKDDRDS1043 PVFWYAPECL1053 MQSKFYIASD1063 VWSFGVTLHE 1073 LLTYCDSDSS1083 PMALFLKMIG1093 PTHGQMTVTR1103 LVNTLKEGKR1113 LPCPPNCPDE 1123 VYQLMRKCWE1133 FQPSNRTSFQ1143 NLIEGFEALL1153 K
|
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4IVD JAK1 kinase (JH1 domain) in complex with compound 34 | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [14] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTGI952 KLIMEFLPSG962 SLKEYLPKNK 972 NKINLKQQLK982 YAVQICKGMD992 YLGSRQYVHR1002 DLAARNVLVE1012 SEHQVKIGDF 1022 GLTKAIETDK1032 ETVKDDRDSP1044 VFWYAPECLM1054 QSKFYIASDV1064 WSFGVTLHEL 1074 LTYCDSDSSP1084 MALFLKMIGP1094 THGQMTVTRL1104 VNTLKEGKRL1114 PCPPNCPDEV 1124 YQLMRKCWEF1134 QPSNRTSFQN1144 LIEGFEALLK1154
|
|||||
|
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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4E4L JAK1 kinase (JH1 domain) in complex with compound 30 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKHIA920 DLKKEIEILR 930 NLYHENIVKY940 KGICTGIKLI955 MEFLPSGSLK965 EYLPKNKNKI975 NLKQQLKYAV 985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT1025 KAIETDKETV 1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY1077 CDSDSSPMAL 1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL1127 MRKCWEFQPS 1137 NRTSFQNLIE1147 GFEALLK
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4I5C The Jak1 kinase domain in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPNH918 IADLKKEIEI 928 LRNLYHENIV938 KYKGICTNGI952 KLIMEFLPSG962 SLKEYLPKNK972 NKINLKQQLK 982 YAVQICKGMD992 YLGSRQYVHR1002 DLAARNVLVE1012 SEHQVKIGDF1022 GLTKAIETKE 1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL1075 TYCDSDSSPM 1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY1125 QLMRKCWEFQ 1135 PSNRTSFQNL1145 IEGFEALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4EHZ The Jak1 kinase domain in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [16] |
| PDB Sequence |
EKKPATEVDP
867 THFEKRFLKR877 IRDLGEGHFG887 KVELCRYDPE897 GDNTGEQVAV907 KSLKPHIADL 922 KKEIEILRNL932 YHENIVKYKG942 ICTEDGGNGI952 KLIMEFLPSG962 SLKEYLPKNK 972 NKINLKQQLK982 YAVQICKGMD992 YLGSRQYVHR1002 DLAARNVLVE1012 SEHQVKIGDF 1022 GLTKAIETDK1032 ETVKDDRDSP1044 VFWYAPECLM1054 QSKFYIASDV1064 WSFGVTLHEL 1074 LTYCDSDSSP1084 MALFLKMIGP1094 THGQMTVTRL1104 VNTLKEGKRL1114 PCPPNCPDEV 1124 YQLMRKCWEF1134 QPSNRTSFQN1144 LIEGFEALLK1154
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4FK6 JAK1 kinase (JH1 domain) in complex with compound 72 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [17] |
| PDB Sequence |
TEVDPTHFEK
872 RFLKRIRDLG882 EFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPEN917 HIADLKKEIE 927 ILRNLYHENI937 VKYKGICTED947 GGNGIKLIME957 FLPSGSLKEY967 LPKNKNKINL 977 KQQLKYAVQI987 CKGMDYLGSR997 QYVHRDLAAR1007 NVLVESEHQV1017 KIGDFGLTKA 1027 IETDKETVKD1039 DRDSPVFWYA1049 PECLMQSKFY1059 IASDVWSFGV1069 TLHELLTYCD 1079 SDSSPMALFL1089 KMIGPTHGQM1099 TVTRLVNTLK1109 EGKRLPCPPN1119 CPDEVYQLMR 1129 KCWEFQPSNR1139 TSFQNLIEGF1149 EALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5HX8 Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
IVSEKKPATE
864 VDPTHFEKRF874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPNH 918 IADLKKEIEI928 LRNLYHENIV938 KYKGICTENG951 IKLIMEFLPS961 GSLKEYLPKN 971 KNKINLKQQL981 KYAVQICKGM991 DYLGSRQYVH1001 RDLAARNVLV1011 ESEHQVKIGD 1021 FGLTKAIETD1031 KETVKDDRDS1043 PVFWYAPECL1053 MQSKFYIASD1063 VWSFGVTLHE 1073 LLTYCDSDSS1083 PMALFLKMIG1093 PTHGQMTVTR1103 LVNTLKEGKR1113 LPCPPNCPDE 1123 VYQLMRKCWE1133 FQPSNRTSFQ1143 NLIEGFEALL1153 K
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 6HZU HUMAN JAK1 IN COMPLEX WITH LASW1393 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [19] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 NHIADLKKEI926 EILRNLYHEN936 IVKYKGICTN950 GIKLIMEFLP960 SGSLKEYLPK 970 NKNKINLKQQ980 LKYAVQICKG990 MDYLGSRQYV1000 HRDLAARNVL1010 VESEHQVKIG 1020 DFGLTKAIET1030 DKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH 1072 ELLTYCDSDS1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD 1122 EVYQLMRKCW1132 EFQPSNRTSF1142 QNLIEGFEAL1152 LK
|
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4EI4 JAK1 kinase (JH1 domain) in complex with compound 20 | ||||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [16] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKH 918 IADLKKEIEI928 LRNLYHENIV938 KYKGICTGIK953 LIMEFLPSGS963 LKEYLPKNKN 973 KINLKQQLKY983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG 1023 LTKAIETDKE1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL 1075 TYCDSDSSPM1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY 1125 QLMRKCWEFQ1135 PSNRTSFQNL1145 IEGFEALLK
|
|||||
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 6N79 Structure of the human JAK1 kinase domain with compound 20 | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [5] |
| PDB Sequence |
DPTHFEKRFL
875 KRIRDLGEGH885 FGKVELCRYD895 PEGDNTGEQV905 AVKSLKPNHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTEGIK953 LIMEFLPSGS963 LKEYLPKNKN973 KINLKQQLKY 983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG1023 LTKAIEKETV 1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY1077 CDSDSSPMAL 1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL1127 MRKCWEFQPS 1137 NRTSFQNLIE1147 GFEALLK
|
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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:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4IVC JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [14] |
| PDB Sequence |
GDIVSEKKPA
862 TEVDPTHFEK872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP 912 HIADLKKEIE927 ILRNLYHENI937 VKYKGICTEG951 IKLIMEFLPS961 GSLKEYLPKN 971 KNKINLKQQL981 KYAVQICKGM991 DYLGSRQYVH1001 RDLAARNVLV1011 ESEHQVKIGD 1021 FGLTKAIETD1031 KETVKDDRDS1043 PVFWYAPECL1053 MQSKFYIASD1063 VWSFGVTLHE 1073 LLTYCDSDSS1083 PMALFLKMIG1093 PTHGQMTVTR1103 LVNTLKEGKR1113 LPCPPNCPDE 1123 VYQLMRKCWE1133 FQPSNRTSFQ1143 NLIEGFEALL1153 K
|
|||||
|
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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4K77 JAK1 kinase (JH1 domain) in complex with compound 6 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [20] |
| PDB Sequence |
EVDPTHFEKR
873 FLKRIRDLGE883 GHFGKVELCR893 YDPEGDNTGE903 QVAVKSLKPG916 NHIADLKKEI 926 EILRNLYHEN936 IVKYKGICTE946 GIKLIMEFLP960 SGSLKEYLPK970 NKNKINLKQQ 980 LKYAVQICKG990 MDYLGSRQYV1000 HRDLAARNVL1010 VESEHQVKIG1020 DFGLTKAIET 1030 DKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH1072 ELLTYCDSDS 1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD1122 EVYQLMRKCW 1132 EFQPSNRTSF1142 QNLIEGFEAL1152 LK
|
|||||
|
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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4K6Z The Jak1 kinase domain in complex with compound 37 | ||||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [20] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTEGIK953 LIMEFLPSGS963 LKEYLPKNKN973 KINLKQQLKY 983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG1023 LTKAIETDKE 1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL1075 TYCDSDSSPM 1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY1125 QLMRKCWEFQ 1135 PSNRTSFQNL1145 IEGFEALLK
|
|||||
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6ELR Human jak1 kinase domain in complex with compound 7 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [21] |
| PDB Sequence |
DIVSEKKPAT
863 EVDPTHFEKR873 FLKRIRDLGE883 GKVELCRYDP896 EGDNTGEQVA906 VKSLKHIADL 922 KKEIEILRNL932 YHENIVKYKG942 ICTENGIKLI955 MEFLPSGSLK965 EYLPKNKNKI 975 NLKQQLKYAV985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT 1025 KAIETDKETV1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY 1077 CDSDSSPMAL1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL 1127 MRKCWEFQPS1137 NRTSFQNLIE1147 GFEALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6SMB Human jak1 kinase domain in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [12] |
| PDB Sequence |
TEVDPTHFEK
872 RFLKRIRDLG882 EGHFGKVELC892 RYDPEGDNTG902 EQVAVKSLKP912 EGGNHIADLK 923 KEIEILRNLY933 HENIVKYKGI943 CTEGNGIKLI955 MEFLPSGSLK965 EYLPKNKNKI 975 NLKQQLKYAV985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT 1025 KAIETDKETV1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY 1077 CDSDSSPMAL1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL 1127 MRKCWEFQPS1137 NRTSFQNLIE1147 GFEALL
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6GGH Human jak1 kinase domain in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [22] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPES914 GGNHIADLKK 924 EIEILRNLYH934 ENIVKYKGIC944 TNGIKLIMEF958 LPSGSLKEYL968 PKNKNKINLK 978 QQLKYAVQIC988 KGMDYLGSRQ998 YVHRDLAARN1008 VLVESEHQVK1018 IGDFGLTKAI 1028 ETDKETVKDD1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS 1080 DSSPMALFLK1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK 1130 CWEFQPSNRT1140 SFQNLIEGFE1150 ALLK
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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:924 or .A:1000 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6TPF Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [23] |
| PDB Sequence |
EVDPTHFEKR
873 FLKRIRDLGE883 GHFGKVELCR893 YDPEGDNTGE903 QVAVKSLKPG915 GNHIADLKKE 925 IEILRNLYHE935 NIVKYKGICT945 EDGGNGIKLI955 MEFLPSGSLK965 EYLPKNKNKI 975 NLKQQLKYAV985 QICKGMDYLG995 SRQYVHRDLA1005 ARNVLVESEH1015 QVKIGDFGLT 1025 KAIETDKETV1037 KDDRDSPVFW1047 YAPECLMQSK1057 FYIASDVWSF1067 GVTLHELLTY 1077 CDSDSSPMAL1087 FLKMIGPTHG1097 QMTVTRLVNT1107 LKEGKRLPCP1117 PNCPDEVYQL 1127 MRKCWEFQPS1137 NRTSFQNLIE1147 GFEALL
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 6TPE Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | ||||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [23] |
| PDB Sequence |
EVDPTHFEKR
873 FLKRIRDLGE883 GHFGKVELCR893 YDPEGDNTGE903 QVAVKSLKPN917 HIADLKKEIE 927 ILRNLYHENI937 VKYKGICTGN950 GIKLIMEFLP960 SGSLKEYLPK970 NKNKINLKQQ 980 LKYAVQICKG990 MDYLGSRQYV1000 HRDLAARNVL1010 VESEHQVKIG1020 DFGLTKAIET 1030 DKETVKDDRD1042 SPVFWYAPEC1052 LMQSKFYIAS1062 DVWSFGVTLH1072 ELLTYCDSDS 1082 SPMALFLKMI1092 GPTHGQMTVT1102 RLVNTLKEGK1112 RLPCPPNCPD1122 EVYQLMRKCW 1132 EFQPSNRTSF1142 QNLIEGFEAL1152 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 .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1029 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6AAH Crystal structure of JAK1 in complex with peficitinib | ||||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [24] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTEDGG949 NGIKLIMEFL959 PSGSLKEYLP969 KNKNKINLKQ 979 QLKYAVQICK989 GMDYLGSRQY999 VHRDLAARNV1009 LVESEHQVKI1019 GDFGLTKAIE 1029 TDKETVKDDR1041 DSPVFWYAPE1051 CLMQSKFYIA1061 SDVWSFGVTL1071 HELLTYCDSD 1081 SSPMALFLKM1091 IGPTHGQMTV1101 TRLVNTLKEG1111 KRLPCPPNCP1121 DEVYQLMRKC 1131 WEFQPSNRTS1141 FQNLIEGFEA1151 LLK
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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:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3EYG Crystal structures of JAK1 and JAK2 inhibitor complexes | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [25] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTENGI952 KLIMEFLPSG962 SLKEYLPKNK972 NKINLKQQLK 982 YAVQICKGMD992 YLGSRQYVHR1002 DLAARNVLVE1012 SEHQVKIGDF1022 GLTKAIETDK 1032 ETVKDDRDSP1044 VFWYAPECLM1054 QSKFYIASDV1064 WSFGVTLHEL1074 LTYCDSDSSP 1084 MALFLKMIGP1094 THGQMTVTRL1104 VNTLKEGKRL1114 PCPPNCPDEV1124 YQLMRKCWEF 1134 QPSNRTSFQN1144 LIEGFEALLK1154
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 3EYH Crystal structures of JAK1 and JAK2 inhibitor complexes | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKPEN917 HIADLKKEIE 927 ILRNLYHENI937 VKYKGICTED947 GGNGIKLIME957 FLPSGSLKEY967 LPKNKNKINL 977 KQQLKYAVQI987 CKGMDYLGSR997 QYVHRDLAAR1007 NVLVESEHQV1017 KIGDFGLTKA 1027 IETDKETVKD1039 DRDSPVFWYA1049 PECLMQSKFY1059 IASDVWSFGV1069 TLHELLTYCD 1079 SDSSPMALFL1089 KMIGPTHGQM1099 TVTRLVNTLK1109 EGKRLPCPPN1119 CPDEVYQLMR 1129 KCWEFQPSNR1139 TSFQNLIEGF1149 EALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5E1E Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [26] |
| PDB Sequence |
VDPTHFEKRF
874 LKRIRDLGEG884 HFGKVELCRY894 DPEGDNTGEQ904 VAVKSLKNHI919 ADLKKEIEIL 929 RNLYHENIVK939 YKGICTNGIK953 LIMEFLPSGS963 LKEYLPKNKN973 KINLKQQLKY 983 AVQICKGMDY993 LGSRQYVHRD1003 LAARNVLVES1013 EHQVKIGDFG1023 LTKAIETDKE 1033 TVKDDRDSPV1045 FWYAPECLMQ1055 SKFYIASDVW1065 SFGVTLHELL1075 TYCDSDSSPM 1085 ALFLKMIGPT1095 HGQMTVTRLV1105 NTLKEGKRLP1115 CPPNCPDEVY1125 QLMRKCWEFQ 1135 PSNRTSFQNL1145 IEGFEALLK
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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:924 or .A:1000 or .A:1002 or .A:1026 or .A:1027 or .A:1028 or .A:1032 or .A:1033 or .A:1036 or .A:1037 or .A:1038 or .A:1056 or .A:1057 or .A:1058 or .A:1059; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 6C7Y Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
AHFEKRFLKR
877 IRDLGEGHFG887 KVELCRYGDN900 TGEQVAVKSL910 KPHIADLKKE925 IEILRNLYHE 935 NIVKYKGICT945 EGIKLIMEFL959 PSGSLKEYLP969 KNKNKINLKQ979 QLKYAVQICK 989 GMDYLGSRQY999 VHRDLAARNV1009 LVESEHQVKI1019 GDFGLTKAIE1029 TDKEYTVKDD 1040 RDSPVFWYAP1050 ECLMQSKFYI1060 ASDVWSFGVT1070 LHELLTYCDS1080 DSSPMALFLK 1090 MIGPTHGQMT1100 VTRLVNTLKE1110 GKRLPCPPNC1120 PDEVYQLMRK1130 CWEFQPSNRT 1140 SFQNLIEGFE1150 ALL
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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:1026 or .A:1027 or .A:1028 or .A:1033 or .A:1034 or .A:1036 or .A:1037 or .A:1038 or .A:1039 or .A:1056 or .A:1057 or .A:1058; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J Med Chem. 2018 Feb 8;61(3):1130-1152. | ||||
| REF 2 | 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 3 | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system. Acta Crystallogr F Struct Biol Commun. 2016 Nov 1;72(Pt 11):840-845. | ||||
| REF 4 | 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 5 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling. Bioorg Med Chem Lett. 2019 Jun 15;29(12):1522-1531. | ||||
| REF 6 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 7 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 8 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 9 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 10 | The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties. J Med Chem. 2017 Dec 14;60(23):9676-9690. | ||||
| REF 11 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 12 | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J Med Chem. 2020 May 14;63(9):4517-4527. | ||||
| REF 13 | Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors. J Med Chem. 2012 Jun 28;55(12):5901-21. | ||||
| REF 14 | Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2. J Med Chem. 2013 Jun 13;56(11):4764-85. | ||||
| REF 15 | Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3592-8. | ||||
| REF 16 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J Med Chem. 2012 Jul 12;55(13):6176-93. | ||||
| REF 17 | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg Med Chem Lett. 2012 Dec 15;22(24):7627-33. | ||||
| REF 18 | Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors. Bioorg Med Chem Lett. 2016 Apr 1;26(7):1803-8. | ||||
| REF 19 | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J Med Chem. 2019 Oct 24;62(20):9045-9060. | ||||
| REF 20 | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg Med Chem Lett. 2013 Nov 1;23(21):5923-30. | ||||
| REF 21 | Human jak1 kinase domain in complex with compound 7 | ||||
| REF 22 | Inhibition of local lung inflammation by a potent and selective JAK1 inhibitor; activation of JAK1, but not JAK3, is critical to IL-4R mediated immune cell signalling | ||||
| REF 23 | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J Med Chem. 2020 Jul 9;63(13):7008-7032. | ||||
| REF 24 | 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 25 | Dissecting specificity in the Janus kinases: the structures of JAK-specific inhibitors complexed to the JAK1 and JAK2 protein tyrosine kinase domains. J Mol Biol. 2009 Mar 20;387(1):219-32. | ||||
| REF 26 | Identification of azabenzimidazoles as potent JAK1 selective inhibitors. Bioorg Med Chem Lett. 2016 Jan 1;26(1):60-7. | ||||
| REF 27 | The molecular basis of JAK/STAT inhibition by SOCS1. Nat Commun. 2018 Apr 19;9(1):1558. | ||||
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