Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tofacitinib | Ligand Info | |||||
| Structure Description | Crystal structures of JAK1 and JAK2 inhibitor complexes | PDB:3EYG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| 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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|
|
LEU881
3.536
GLY882
3.199
GLU883
3.364
GLY884
2.866
HIS885
4.598
GLY887
3.122
LYS888
3.900
VAL889
3.146
ALA906
3.213
LYS908
3.395
VAL938
4.070
MET956
3.822
|
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| Ligand Name: PF-04965842 | Ligand Info | |||||
| Structure Description | Crystal Structure of JAK1 in complex with compound 25 | PDB:6BBU | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [2] |
| 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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|
|
LEU881
2.653
GLY882
3.251
GLU883
2.812
GLY884
2.901
GLY887
3.122
LYS888
3.558
VAL889
3.071
ALA906
3.343
LYS908
2.820
VAL938
3.527
MET956
2.965
GLU957
1.817
|
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| Ligand Name: ASP-015K | Ligand Info | |||||
| Structure Description | Crystal structure of JAK1 in complex with peficitinib | PDB:6AAH | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [3] |
| 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 .9T6 or .9T62 or .9T63 or :39T6;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG879
4.603
LEU881
3.353
GLY882
3.940
GLU883
4.625
VAL889
3.792
ALA906
3.277
VAL938
3.887
MET956
3.746
GLU957
3.101
PHE958
3.497
LEU959
3.236
|
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| Ligand Name: PF-06700841 | Ligand Info | |||||
| Structure Description | Jak1 with compound 23 | PDB:6DBN | ||||
| 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 .G4J or .G4J2 or .G4J3 or :3G4J;style chemicals stick;color identity;select .A:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG879
4.074
ASP880
4.886
LEU881
2.663
GLY882
2.858
GLU883
3.243
GLY884
3.849
GLY887
3.914
LYS888
3.985
VAL889
2.870
ALA906
3.592
LYS908
3.307
VAL938
3.402
MET956
3.100
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of JAK1 in complex with ADP | PDB:5KHW | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [5] |
| 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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:887 or .A:889 or .A:906 or .A:908 or .A:925 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU881
3.063
GLY882
3.258
GLU883
4.482
GLY887
4.885
VAL889
3.035
ALA906
3.476
LYS908
2.737
GLU925
4.747
VAL938
3.287
MET956
2.623
GLU957
1.666
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 39 | PDB:6N7A | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [6] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: CMP-6 | Ligand Info | |||||
| Structure Description | Crystal structures of JAK1 and JAK2 inhibitor complexes | PDB:3EYH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| 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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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:881 or .A:882 or .A:883 or .A:884 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU881
3.444
GLY882
3.940
GLU883
3.527
GLY884
3.733
VAL889
3.740
ALA906
3.223
LYS908
4.490
VAL938
3.810
MET956
3.825
GLU957
2.815
PHE958
3.340
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| 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 JAK1 kinase with compound 10 | PDB:6W8L | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [7] |
| 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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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:879 or .A:880 or .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG879
4.498
ASP880
4.409
LEU881
2.559
GLY882
3.041
GLU883
2.809
GLY884
3.032
GLY887
3.179
LYS888
3.178
VAL889
2.922
ALA906
3.429
LYS908
3.262
VAL938
3.741
MET956
3.584
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| Ligand Name: N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 39 | PDB:6N7A | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [6] |
| 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 .KEV or .KEV2 or .KEV3 or :3KEV;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU881
3.216
GLY882
3.475
GLU883
3.964
GLY884
3.725
GLY887
3.450
LYS888
3.833
VAL889
3.458
ALA906
3.363
LYS908
4.707
VAL938
4.264
MET956
3.575
|
|||||
| Ligand Name: N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 15 | PDB:6N77 | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [6] |
| 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 .KEJ or .KEJ2 or .KEJ3 or :3KEJ;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU881
3.400
GLY882
3.431
GLU883
4.180
GLY884
3.873
GLY887
3.641
LYS888
3.726
VAL889
3.502
ALA906
3.370
LYS908
4.597
VAL938
4.043
MET956
3.826
|
|||||
| Ligand Name: N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 56 | PDB:6N7C | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [6] |
| 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 .KF1 or .KF12 or .KF13 or :3KF1;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.375
GLY882
3.536
GLU883
4.053
GLY884
3.770
GLY887
3.679
LYS888
3.932
VAL889
3.459
ALA906
3.353
LYS908
3.804
VAL938
3.927
MET956
3.613
|
|||||
| Ligand Name: 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | PDB:6RSH | ||||
| Method | X-ray diffraction | Resolution | 1.71 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 .KHE or .KHE2 or .KHE3 or :3KHE;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:909 or .A:910 or .A:922 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.828
LEU881
3.297
GLY882
3.367
GLU883
3.882
GLY884
3.918
PHE886
4.247
GLY887
3.514
LYS888
3.689
VAL889
3.728
ALA906
3.410
LYS908
3.476
SER909
3.625
LEU910
3.705
LEU922
4.880
VAL938
4.454
|
|||||
| Ligand Name: 1-[4-(Cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | PDB:6RSD | ||||
| Method | X-ray diffraction | Resolution | 1.76 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 .KH8 or .KH82 or .KH83 or :3KH8;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:909 or .A:910 or .A:922 or .A:925 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021 or .A:1023; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.594
LEU881
3.558
GLY882
3.645
GLU883
3.867
GLY884
3.978
GLY887
3.761
LYS888
3.763
VAL889
3.843
ALA906
3.413
LYS908
2.959
SER909
3.767
LEU910
3.768
LEU922
4.556
GLU925
4.185
VAL938
4.404
MET956
4.859
|
|||||
| Ligand Name: US11155557, Example 30 | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 54 | PDB:6N7D | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KF4 or .KF42 or .KF43 or :3KF4;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.401
GLY882
3.559
GLU883
3.984
GLY884
3.845
GLY887
3.916
LYS888
3.886
VAL889
3.447
ALA906
3.315
LYS908
3.838
VAL938
3.903
MET956
3.661
GLU957
3.254
|
|||||
| Ligand Name: 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | PDB:6RSB | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KGZ or .KGZ2 or .KGZ3 or :3KGZ;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:909 or .A:910 or .A:922 or .A:925 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.693
LEU881
3.237
GLY882
3.391
GLU883
3.854
GLY884
3.067
HIS885
3.548
PHE886
4.848
GLY887
3.596
LYS888
3.523
VAL889
3.493
ALA906
3.396
LYS908
3.695
SER909
3.779
LEU910
3.726
LEU922
4.236
GLU925
4.388
|
|||||
| Ligand Name: methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | PDB:6RSE | ||||
| Method | X-ray diffraction | Resolution | 1.80 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KHH or .KHH2 or .KHH3 or :3KHH;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:909 or .A:910 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021 or .A:1023; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
4.354
LEU881
3.358
GLY882
3.084
GLU883
3.118
GLY884
3.784
PHE886
4.415
GLY887
3.379
LYS888
3.716
VAL889
3.403
ALA906
3.219
LYS908
2.936
SER909
4.078
LEU910
4.361
VAL938
4.339
MET956
4.596
|
|||||
| Ligand Name: N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 38 | PDB:6N7B | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KEY or .KEY2 or .KEY3 or :3KEY;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.402
GLY882
3.544
GLU883
3.594
GLY884
3.504
GLY887
3.293
LYS888
3.772
VAL889
3.446
ALA906
3.357
LYS908
4.732
VAL938
4.382
MET956
3.522
|
|||||
| Ligand Name: N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 21 | PDB:6N78 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KEP or .KEP2 or .KEP3 or :3KEP;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.415
GLY882
3.572
GLU883
3.721
GLY884
3.519
GLY887
3.578
LYS888
3.914
VAL889
3.459
ALA906
3.444
LYS908
4.631
VAL938
3.854
MET956
3.696
GLU957
3.327
|
|||||
| Ligand Name: 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | JAK1 complexed with compound 28 | PDB:5WO4 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [12] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7V or .B7V2 or .B7V3 or :3B7V;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.807
LEU881
3.179
GLY882
3.395
GLU883
3.977
VAL889
3.710
ALA906
3.379
VAL938
4.075
MET956
4.645
GLU957
2.921
PHE958
3.378
LEU959
2.802
|
|||||
| Ligand Name: 1-[4-(Cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | PDB:6RSC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KH5 or .KH52 or .KH53 or :3KH5;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:909 or .A:910 or .A:922 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.679
LEU881
3.564
GLY882
3.686
GLU883
3.730
GLY884
3.754
PHE886
4.136
GLY887
3.565
LYS888
3.714
VAL889
3.851
ALA906
3.318
LYS908
3.399
SER909
3.646
LEU910
3.637
LEU922
4.773
VAL938
4.493
|
|||||
| Ligand Name: 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Human jak1 kinase domain in complex with inhibitor | PDB:6SM8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LKT or .LKT2 or .LKT3 or :3LKT;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:925 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:1003 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021 or .A:1023 or .A:1024 or .B:881 or .B:882 or .B:883 or .B:884 or .B:885 or .B:886 or .B:887 or .B:888 or .B:889 or .B:906 or .B:908 or .B:938 or .B:956 or .B:957 or .B:958 or .B:959 or .B:962 or .B:1003 or .B:1007 or .B:1008 or .B:1009 or .B:1010 or .B:1020 or .B:1021 or .B:1023 or .B:1024; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881[A]
3.546
GLY882[A]
3.475
GLU883[A]
3.441
GLY884[A]
3.049
HIS885[A]
3.489
PHE886[A]
3.768
GLY887[A]
3.085
LYS888[A]
3.368
VAL889[A]
3.710
ALA906[A]
3.296
LYS908[A]
3.210
GLU925[A]
4.906
VAL938[A]
3.825
MET956[A]
3.764
GLU957[A]
2.858
PHE958[A]
3.521
LEU959[A]
2.951
GLY962[A]
4.702
ASP1003[A]
3.254
ARG1007[A]
3.142
ASN1008[A]
3.396
VAL1009[A]
4.607
LEU1010[A]
3.420
GLY1020[A]
3.260
ASP1021[A]
3.254
GLY1023[A]
3.835
LEU1024[A]
4.097
LEU881[B]
3.619
GLY882[B]
3.611
GLU883[B]
3.550
GLY884[B]
3.162
HIS885[B]
3.507
PHE886[B]
3.659
GLY887[B]
3.187
LYS888[B]
3.557
VAL889[B]
3.628
ALA906[B]
3.241
LYS908[B]
3.193
VAL938[B]
3.947
MET956[B]
3.696
GLU957[B]
2.954
PHE958[B]
3.678
LEU959[B]
3.054
GLY962[B]
4.733
ASP1003[B]
3.106
ARG1007[B]
3.185
ASN1008[B]
3.346
VAL1009[B]
4.628
LEU1010[B]
3.509
GLY1020[B]
3.355
ASP1021[B]
3.208
GLY1023[B]
3.810
LEU1024[B]
3.916
|
|||||
| Ligand Name: [4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 26 | PDB:4E5W | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [15] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NT or .0NT2 or .0NT3 or :30NT;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1003 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.478
GLY882
3.242
GLU883
2.948
GLY884
3.605
HIS885
4.784
VAL889
3.617
ALA906
3.188
VAL938
3.659
MET956
3.713
GLU957
1.913
PHE958
3.552
|
|||||
| Ligand Name: Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 49 | PDB:4E4N | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| 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 .0NL or .0NL2 or .0NL3 or :30NL;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.811
GLY882
3.621
GLU883
3.581
GLY884
3.780
GLY887
3.462
LYS888
3.466
VAL889
3.650
ALA906
3.291
LYS908
3.590
VAL938
4.025
MET956
3.601
|
|||||
| Ligand Name: Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexanecarbonitrile | Ligand Info | |||||
| Structure Description | 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 | PDB:4IVB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| 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 .1J5 or .1J52 or .1J53 or :31J5;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 34 | PDB:4IVD | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [16] |
| 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 .15T or .15T2 or .15T3 or :315T;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.325
GLY882
3.817
GLU883
3.312
GLY884
3.837
GLY887
3.802
LYS888
3.626
VAL889
3.552
ALA906
3.275
LYS908
4.171
VAL938
4.232
MET956
3.662
GLU957
2.979
|
|||||
| Ligand Name: 1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 30 | PDB:4E4L | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NH or .0NH2 or .0NH3 or :30NH;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1003 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.741
GLY882
3.158
GLU883
3.174
GLY884
3.976
GLY887
4.968
VAL889
3.459
ALA906
3.262
VAL938
4.274
MET956
3.593
GLU957
2.936
PHE958
3.494
|
|||||
| Ligand Name: 3-Oxo-3-[(3r)-3-(Pyrrolo[2,3-B][1,2,3]triazolo[4,5-D]pyridin-1(6h)-Yl)piperidin-1-Yl]propanenitrile | Ligand Info | |||||
| Structure Description | The Jak1 kinase domain in complex with inhibitor | PDB:4I5C | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C5I or .C5I2 or .C5I3 or :3C5I;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.694
GLY882
3.005
GLU883
3.474
GLY884
3.330
GLY887
3.425
LYS888
3.552
VAL889
3.206
ALA906
3.204
LYS908
3.578
VAL938
3.952
MET956
3.660
|
|||||
| Ligand Name: 2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | The Jak1 kinase domain in complex with inhibitor | PDB:4EHZ | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JAK or .JAK2 or .JAK3 or :3JAK;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(4-Aminocyclohexyl)amino]-3-(1h-Benzimidazol-2-Yl)-1h-Pyridin-2-One | Ligand Info | |||||
| Structure Description | Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one | PDB:5HX8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [19] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .66P or .66P2 or .66P3 or :366P;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.781
LEU881
3.675
GLY882
4.015
VAL889
3.765
ALA906
3.363
VAL938
4.039
MET956
3.790
GLU957
2.960
PHE958
3.399
LEU959
2.721
|
|||||
| Ligand Name: N-({1-[(1r,2r,4s)-Bicyclo[2.2.1]hept-2-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridin-2-Yl}methyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 72 | PDB:4FK6 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0UJ or .0UJ2 or .0UJ3 or :30UJ;style chemicals stick;color identity;select .A:879 or .A:880 or .A:881 or .A:882 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,3r)-3-(2-Methylimidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(8h)-Yl)cyclohexanol | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 20 | PDB:4EI4 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Q2 or .0Q22 or .0Q23 or :30Q2;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the human JAK1 kinase domain with compound 20 | PDB:6N79 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KES or .KES2 or .KES3 or :3KES;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.280
GLY882
3.226
GLU883
3.944
GLY884
3.517
GLY887
3.655
LYS888
3.971
VAL889
3.359
ALA906
3.336
LYS908
4.609
VAL938
3.738
MET956
3.846
GLU957
3.248
|
|||||
| Ligand Name: (Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)acetonitrile | Ligand Info | |||||
| Structure Description | 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 | PDB:4IVC | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [16] |
| 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 .1J6 or .1J62 or .1J63 or :31J6;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.282
GLY882
3.766
GLU883
3.471
GLY884
3.491
GLY887
4.209
LYS888
4.527
VAL889
3.716
ALA906
3.199
LYS908
4.009
VAL938
4.169
MET956
3.620
|
|||||
| Ligand Name: 4-(Cyclohexylamino)pyrido[3,4-D]pyrimidin-8(7h)-One | Ligand Info | |||||
| Structure Description | JAK1 kinase (JH1 domain) in complex with compound 6 | PDB:4K77 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [21] |
| 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 .1Q4 or .1Q42 or .1Q43 or :31Q4;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,2s)-2-{[8-Oxo-2-(1h-Pyrazol-4-Yl)-5,8-Dihydropyrido[3,4-D]pyrimidin-4-Yl]amino}cyclopentanecarbonitrile | Ligand Info | |||||
| Structure Description | The Jak1 kinase domain in complex with compound 37 | PDB:4K6Z | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [21] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1Q3 or .1Q32 or .1Q33 or :31Q3;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.504
GLY882
3.899
GLU883
3.407
GLY884
4.159
VAL889
3.604
ALA906
3.240
VAL938
4.308
MET956
3.715
GLU957
2.948
PHE958
3.569
|
|||||
| Ligand Name: [3-[[5-Methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol | Ligand Info | |||||
| Structure Description | Human jak1 kinase domain in complex with compound 7 | PDB:6ELR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [22] |
| 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 .BFK or .BFK2 or .BFK3 or :3BFK;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:965 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG879
2.886
LEU881
3.306
GLY882
3.785
VAL889
3.597
ALA906
3.548
VAL938
4.062
MET956
3.541
GLU957
3.165
PHE958
3.575
LEU959
2.891
PRO960
3.263
|
|||||
| Ligand Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-methylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Human jak1 kinase domain in complex with inhibitor | PDB:6SMB | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [14] |
| 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 .LKQ or .LKQ2 or .LKQ3 or :3LKQ;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:885 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1003 or .A:1008 or .A:1010 or .A:1020 or .A:1021 or .A:1023; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.497
LEU881
3.390
GLY882
3.546
GLU883
3.383
GLY884
3.583
HIS885
3.305
GLY887
3.506
LYS888
3.593
VAL889
3.495
ALA906
3.483
LYS908
3.719
VAL938
3.699
MET956
3.695
GLU957
3.062
|
|||||
| Ligand Name: N-[5-methyl-4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Human jak1 kinase domain in complex with inhibitor | PDB:6GGH | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [23] |
| 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 .EYQ or .EYQ2 or .EYQ3 or :3EYQ;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:966 or .A:1003 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021 or .A:1024 or .A:1042 or .A:1044; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
4.107
LEU881
3.546
GLY882
3.610
GLU883
4.666
VAL889
3.595
ALA906
3.527
LYS908
3.741
VAL938
4.102
MET956
3.804
GLU957
3.253
PHE958
3.643
LEU959
2.775
PRO960
3.431
|
|||||
| Ligand Name: (1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | PDB:6TPF | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [24] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NTQ or .NTQ2 or .NTQ3 or :3NTQ;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:883 or .A:884 or .A:886 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
4.692
LEU881
3.619
GLY882
3.612
GLU883
3.413
GLY884
3.698
PHE886
4.019
GLY887
3.479
LYS888
3.700
VAL889
3.476
ALA906
3.629
LYS908
3.383
VAL938
4.283
|
|||||
| Ligand Name: 2-[4-(3-Methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile | Ligand Info | |||||
| Structure Description | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | PDB:6TPE | ||||
| Method | X-ray diffraction | Resolution | 2.87 Å | Mutation | No | [24] |
| 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 .NTW or .NTW2 or .NTW3 or :3NTW;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Chloro-2-(2-Fluoro-4,5-Dimethoxyphenyl)-N-(Piperidin-4-Ylmethyl)-3h-Imidazo[4,5-B]pyridin-7-Amine | Ligand Info | |||||
| Structure Description | Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | PDB:5E1E | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [25] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JG or .5JG2 or .5JG3 or :35JG;style chemicals stick;color identity;select .A:879 or .A:881 or .A:882 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:961 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG879
3.858
LEU881
3.332
GLY882
4.654
VAL889
3.837
ALA906
3.433
VAL938
4.103
MET956
3.335
GLU957
2.947
PHE958
3.362
LEU959
2.713
|
|||||
| Ligand Name: ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK1 in complex with PF-4950736 | PDB:5KHX | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6TE or .6TE2 or .6TE3 or :36TE;style chemicals stick;color identity;select .A:881 or .A:882 or .A:889 or .A:906 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:960 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile | Ligand Info | |||||
| Structure Description | HUMAN JAK1 IN COMPLEX WITH LASW1393 | PDB:6HZU | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [26] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GYQ or .GYQ2 or .GYQ3 or :3GYQ;style chemicals stick;color identity;select .A:881 or .A:882 or .A:883 or .A:884 or .A:887 or .A:888 or .A:889 or .A:906 or .A:908 or .A:938 or .A:956 or .A:957 or .A:958 or .A:959 or .A:962 or .A:963 or .A:966 or .A:1007 or .A:1008 or .A:1010 or .A:1020 or .A:1021; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU881
3.008
GLY882
3.519
GLU883
3.573
GLY884
3.538
GLY887
3.272
LYS888
3.534
VAL889
3.607
ALA906
3.111
LYS908
3.456
VAL938
4.063
MET956
3.594
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | 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 3 | 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 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 | 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 6 | 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 7 | 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 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 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 11 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 12 | 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 13 | Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class | ||||
| REF 14 | 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 15 | Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors. J Med Chem. 2012 Jun 28;55(12):5901-21. | ||||
| REF 16 | 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 17 | Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3592-8. | ||||
| REF 18 | 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 19 | 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 20 | 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 21 | Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors. Bioorg Med Chem Lett. 2013 Nov 1;23(21):5923-30. | ||||
| REF 22 | Human jak1 kinase domain in complex with compound 7 | ||||
| REF 23 | 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 24 | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J Med Chem. 2020 Jul 9;63(13):7008-7032. | ||||
| REF 25 | Identification of azabenzimidazoles as potent JAK1 selective inhibitors. Bioorg Med Chem Lett. 2016 Jan 1;26(1):60-7. | ||||
| REF 26 | 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. | ||||
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