Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T23172 | Target Info | |||
| Target Name | Janus kinase 3 (JAK-3) | ||||
| Synonyms | Tyrosine-protein kinase JAK3; Leukocyte janus kinase; L-JAK | ||||
| Target Type | Successful Target | ||||
| Gene Name | JAK3 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tofacitinib | Ligand Info | |||||
| Structure Description | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | PDB:3LXK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGPG894 RQSLRLVMEY904 LPSGCLRDFL914 QRHRARLDAS 924 RLLLYSSQIC934 KGMEYLGSRR944 CVHRDLAARN954 ILVESEAHVK964 IADFGLAKLL 974 PLDKDYYVVR984 EPGQSPIFWY994 APESLSDNIF1004 SRQSDVWSFG1014 VVLYELFTYC 1024 DKSCSPSAEF1034 LRMMVPALSR1049 LLELLEEGQR1059 LPAPPACPAE1069 VHELMKLCWA 1079 PSPQDRPSFS1089 ALGPQLDML
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LEU828
3.465
GLY829
2.959
LYS830
3.292
GLY831
3.515
GLY834
3.334
SER835
3.574
VAL836
3.184
ALA853
3.112
LYS855
3.714
VAL884
3.925
MET902
3.836
|
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| Ligand Name: ASP-015K | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with peficitinib | PDB:6AAK | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [2] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYQSL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DVVREPGQSP990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP 1030 SAEFLRMMRD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL1073 MKLCWAPSPQ 1083 DRPSFSALGP1093 QLDML
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| Ligand Name: LEO 124249 | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Delgocitinib | PDB:7C3N | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [3] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDVVRE985 PGQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGCERDVP1045 ALCRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGS
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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 .FHX or .FHX2 or .FHX3 or :3FHX;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:834 or .A:835 or .A:836 or .A:853 or .A:855 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828
3.392
GLY829
2.990
LYS830
3.399
GLY831
3.153
GLY834
2.996
SER835
3.447
VAL836
3.211
ALA853
3.164
LYS855
3.880
VAL884
3.959
MET902
3.750
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| Ligand Name: CMP-6 | Ligand Info | |||||
| Structure Description | Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | PDB:3LXL | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [1] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGVPAL1047 SRLLELLEEG1057 QRLPAPPACP1067 AEVHELMKLC 1077 WAPSPQDRPS1087 FSALGPQLDM1097 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 .IZA or .IZA2 or .IZA3 or :3IZA;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828
3.607
GLY829
3.926
LYS830
3.554
GLY831
4.884
VAL836
3.679
ALA853
3.182
VAL884
3.815
MET902
3.721
GLU903
2.860
TYR904
3.432
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| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Delgocitinib | PDB:7C3N | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [3] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDVVRE985 PGQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGCERDVP1045 ALCRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGS
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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:972 or .A:973 or .A:974 or .A:975 or .A:978 or .A:979 or .A:982 or .A:983 or .A:1002 or .A:1003 or .A:1004 or .A:1005; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N'-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]methanimidamide | Ligand Info | |||||
| Structure Description | JAK3 with Cyanamide CP34 | PDB:6DB4 | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [4] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQGPDQQ865 RDFQREIQIL 875 KALHSDFIVK885 YRGVSYSLRL900 VMEYLPSGCL910 RDFLQRHRAR920 LDASRLLLYS 930 SQICKGMEYL940 GSRRCVHRDL950 AARNILVESE960 AHVKIADFGL970 AKLLPLDKDY 980 YVVREPGQSP990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP 1030 SAEFLRMMDV1044 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD 1084 RPSFSALGPQ1094 LDMLWS
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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 .G4Y or .G4Y2 or .G4Y3 or :3G4Y;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N'-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]methanimidamide | Ligand Info | |||||
| Structure Description | JAK3 with cyanamide CP12 | PDB:6DUD | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [4] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQGPDQQ865 RDFQREIQIL 875 KALHSDFIVK885 YRGVSYLRLV901 MEYLPSGCLR911 DFLQRHRARL921 DASRLLLYSS 931 QICKGMEYLG941 SRRCVHRDLA951 ARNILVESEA961 HVKIADFGLA971 KLLPLDKDYY 981 VVREPGQSPI991 FWYAPESLSD1001 NIFSRQSDVW1011 SFGVVLYELF1021 TYCDKSCSPS 1031 AEFLRMMALS1048 RLLELLEEGQ1058 RLPAPPACPA1068 EVHELMKLCW1078 APSPQDRPSF 1088 SALGPQLDML1098 WS
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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 .HB4 or .HB42 or .HB43 or :3HB4;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956 or .A:966; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Jak3 with covalent inhibitor 7 | PDB:5TTU | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [5] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGSVE837 LCRYDPLGDN847 TGALVAVKQL857 QHSGPDQQRD867 FQREIQILKA 877 LHSDFIVKYR887 GVSYLRLVME903 YLPSGCLRDF913 LQRHRARLDA923 SRLLLYSSQI 933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL973 LPLDKDYYVV 983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY1023 CDKSCSPSAE 1033 FLRMMVPALS1048 RLLELLEEGQ1058 RLPAPPACPA1068 EVHELMKLCW1078 APSPQDRPSF 1088 SALGPQLDML1098 W
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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 .7KV or .7KV2 or .7KV3 or :37KV;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Jak3 with covalent inhibitor 6 | PDB:5TTV | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [5] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLGPDQQR866 DFQREIQILK 876 ALHSDFIVKY886 RGVSYGPGRQ896 SLRLVMEYLP906 SGCLRDFLQR916 HRARLDASRL 926 LLYSSQICKG936 MEYLGSRRCV946 HRDLAARNIL956 VESEAHVKIA966 DFGLAKLLPL 976 DKDYYVVREP986 GQSPIFWYAP996 ESLSDNIFSR1006 QSDVWSFGVV1016 LYELFTYCDK 1026 SCSPSAEFLR1036 MMDVPALSRL1050 LELLEEGQRL1060 PAPPACPAEV1070 HELMKLCWAP 1080 SPQDRPSFSA1090 LGPQLDMLWS1100
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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 .7KX or .7KX2 or .7KX3 or :37KX;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide | Ligand Info | |||||
| Structure Description | JAK3 with Cyanamide CP23 | PDB:6DB3 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [4] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQDQQRD867 FQREIQILKA 877 LHSDFIVKYR887 GVSYGSLRLV901 MEYLPSGCLR911 DFLQRHRARL921 DASRLLLYSS 931 QICKGMEYLG941 SRRCVHRDLA951 ARNILVESEA961 HVKIADFGLA971 KLLPLDKDYY 981 VVREPGQSPI991 FWYAPESLSD1001 NIFSRQSDVW1011 SFGVVLYELF1021 TYCDKSCSPS 1031 AEFLRMMDVP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK1075 LCWAPSPQDR 1085 PSFSALGPQL1095 DMLWS
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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 .G54 or .G542 or .G543 or :3G54;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:855 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | JAK3 with covalent inhibitor PF-06651600 | PDB:5TOZ | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [6] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGSL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DYYVVREPGQ988 SPIFWYAPES998 LSDNIFSRQS1008 DVWSFGVVLY1018 ELFTYCDKSC 1028 SPSAEFLRMM1038 DVPALSRLLE1052 LLEEGQRLPA1062 PPACPAEVHE1072 LMKLCWAPSP 1082 QDRPSFSALG1092 PQLDMLWS
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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 .7H4 or .7H42 or .7H43 or :37H4;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Jak3 with covalent inhibitor 4 | PDB:5TTS | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | Yes | [5] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQGPDQQ865 RDFQREIQIL 875 KALHSDFIVK885 YRGVSYLRLV901 MEYLPSGCLR911 DFLQRHRARL921 DASRLLLYSS 931 QICKGMEYLG941 SRRCVHRDLA951 ARNILVESEA961 HVKIADFGLA971 KLLPLDKDYY 981 VVREPGQSPI991 FWYAPESLSD1001 NIFSRQSDVW1011 SFGVVLYELF1021 TYCDKSCSPS 1031 AEFLRMMVPA1046 LSRLLELLEE1056 GQRLPAPPAC1066 PAEVHELMKL1076 CWAPSPQDRP 1086 SFSALGPQLD1096 MLWS
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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 .7KU or .7KU2 or .7KU3 or :37KU;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Jak3-IN-1 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Jak3 Kinase Domain Covalently Bound to N-(3-(((5-chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)methyl)phenyl)acrylamide | PDB:4Z16 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [7] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYEL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DVVRPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD1025 KSCSPSAEFL 1035 RMMALCRLLE1052 LLEEGQRLPA1062 PPACPAEVHE1072 LMKLCWAPSP1082 QDRPSFSALG 1092 PQLDMLWSGS1102 R
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LH or .4LH2 or .4LH3 or :34LH;style chemicals stick;color identity;select .A:828 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(1h-Indol-3-Yl)-4-[2-(4-Oxopiperidin-1-Yl)-5-(Trifluoromethyl)pyrimidin-4-Yl]-1h-Pyrrole-2,5-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 complexed with a potent ATP site inhibitor showing high selectivity within the Janus kinase family | PDB:3PJC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGSL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DYYVVREPGQ988 SPIFWYAPES998 LSDNIFSRQS1008 DVWSFGVVLY1018 ELFTYCDKSC 1028 SPSAEFLRMM1038 GCERDVPALC1048 RLLELLEEGQ1058 RLPAPPACPA1068 EVHELMKLCW 1078 APSPQDRPSF1088 SALGPQLDML1098 WSGSRG
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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 .PJC or .PJC2 or .PJC3 or :3PJC;style chemicals stick;color identity;select .A:828 or .A:829 or .A:833 or .A:836 or .A:853 or .A:854 or .A:855 or .A:884 or .A:900 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828
3.425
GLY829
3.889
PHE833
3.682
VAL836
3.160
ALA853
3.442
VAL854
4.872
LYS855
3.223
VAL884
3.485
LEU900
3.977
MET902
3.407
GLU903
2.803
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|||||
| Ligand Name: 2-Cyclopropyl-N-[(2s)-3,3-Dimethylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide | PDB:4HVD | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [9] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYLRL900 VMEYLPSGCL910 RDFLQRHRAR920 LDASRLLLYS 930 SQICKGMEYL940 GSRRCVHRDL950 AARNILVESE960 AHVKIADFGL970 AKLLPLDKDY 980 YVVREPGQSP990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP 1030 SAEFLRMMVP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK1075 LCWAPSPQDR 1085 PSFSALGPQL1095 DMLWSG
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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 .933 or .9332 or .9333 or :3933;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(1s)-1-Cyclopropylethyl]-2-Phenoxy-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 2-Phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1-cyclopropyl-ethyl)-amide | PDB:4I6Q | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [10] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYLRL900 VMEYLPSGCL910 RDFLQRHRAR920 LDASRLLLYS 930 SQICKGMEYL940 GSRRCVHRDL950 AARNILVESE960 AHVKIADFGL970 AKLLPLDKDY 980 YVVREPGQSP990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP 1030 SAEFLRMMVP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK1075 LCWAPSPQDR 1085 PSFSALGPQL1095 DMLWSGS
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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 .1DT or .1DT2 or .1DT3 or :31DT;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Cyclopropyl-N-[(2r)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-2-hydroxy-1,2-dimethyl-propyl | PDB:4HVH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [9] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYLR899 LVMEYLPSGC909 LRDFLQRHRA919 RLDASRLLLY 929 SSQICKGMEY939 LGSRRCVHRD949 LAARNILVES959 EAHVKIADFG969 LAKLLPLDKD 979 YYVVREPGQS989 PIFWYAPESL999 SDNIFSRQSD1009 VWSFGVVLYE1019 LFTYCDKSCS 1029 PSAEFLRMMV1044 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD 1084 RPSFSALGPQ1094 LDMLWSGS
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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 .19R or .19R2 or .19R3 or :319R;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-{(3s)-1-[(2-Methylpropyl)sulfonyl]piperidin-3-Yl}-3-(5h-Pyrrolo[2,3-B]pyrazin-2-Yl)urea | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea | PDB:4QT1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [11] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYLR899 LVMEYLPSGC909 LRDFLQRHRA919 RLDASRLLLY 929 SSQICKGMEY939 LGSRRCVHRD949 LAARNILVES959 EAHVKIADFG969 LAKLLPLDKD 979 YYVVREPGQS989 PIFWYAPESL999 SDNIFSRQSD1009 VWSFGVVLYE1019 LFTYCDKSCS 1029 PSAEFLRMMP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK1075 LCWAPSPQDR 1085 PSFSALGPQL1095 DMLWSGS
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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 .3C9 or .3C92 or .3C93 or :33C9;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:832 or .A:834 or .A:835 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828
3.633
GLY829
3.554
LYS830
3.505
GLY831
3.830
ASN832
4.968
GLY834
4.451
SER835
4.526
VAL836
3.205
ALA853
3.409
VAL884
3.841
MET902
3.828
|
|||||
| Ligand Name: 2-Cyclopropyl-N-[(2r)-1-Oxo-1-(Piperidin-1-Yl)propan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-ethyl)-amide | PDB:4HVI | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [9] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQGPDQQR866 DFQREIQILK 876 ALHSDFIVKY886 RGVSYLRLVM902 EYLPSGCLRD912 FLQRHRARLD922 ASRLLLYSSQ 932 ICKGMEYLGS942 RRCVHRDLAA952 RNILVESEAH962 VKIADFGLAK972 LLPLDKDYYV 982 VREPGQSPIF992 WYAPESLSDN1002 IFSRQSDVWS1012 FGVVLYELFT1022 YCDKSCSPSA 1032 EFLRMMVPAL1047 SRLLELLEEG1057 QRLPAPPACP1067 AEVHELMKLC1077 WAPSPQDRPS 1087 FSALGPQLDM1097 LWSG
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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 .19S or .19S2 or .19S3 or :319S;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:834 or .A:835 or .A:836 or .A:853 or .A:855 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828
3.455
GLY829
3.583
LYS830
3.801
GLY831
3.771
GLY834
3.757
SER835
4.121
VAL836
3.664
ALA853
3.360
LYS855
3.561
VAL884
3.773
MET902
3.590
|
|||||
| Ligand Name: 2-Cyclopropyl-N-[(2s)-3-Hydroxy-3-Methylbutan-2-Yl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-propyl)-amide | PDB:4HVG | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [9] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 LRLVMEYLPS907 GCLRDFLQRH917 RARLDASRLL 927 LYSSQICKGM937 EYLGSRRCVH947 RDLAARNILV957 ESEAHVKIAD967 FGLAKLLPLD 977 KDYYVVREPG987 QSPIFWYAPE997 SLSDNIFSRQ1007 SDVWSFGVVL1017 YELFTYCDKS 1027 CSPSAEFLRM1037 MVPALSRLLE1052 LLEEGQRLPA1062 PPACPAEVHE1072 LMKLCWAPSP 1082 QDRPSFSALG1092 PQLDMLWSGS1102 R
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19Q or .19Q2 or .19Q3 or :319Q;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (Z)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 4 (FM381) | PDB:5LWM | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRALAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL 1073 MKLCWAPSPQ1083 DRPSFSALGP1093 QLDMLWSGSR1103
|
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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 .79T or .79T2 or .79T3 or :379T;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 4 (FM381) | PDB:5LWM | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRALAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL 1073 MKLCWAPSPQ1083 DRPSFSALGP1093 QLDMLWSGSR1103
|
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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 .PHU or .PHU2 or .PHU3 or :3PHU;style chemicals stick;color identity;select .A:992 or .A:1011 or .A:1015 or .A:1030 or .A:1033 or .A:1034 or .A:1037 or .A:1050 or .A:1054 or .A:1058 or .A:1059 or .A:1060 or .A:1078; 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: (2~{s})-2-Cyano-~{n},~{n}-Dimethyl-3-[5-[3-[(1~{s},2~{r})-2-Methylcyclohexyl]-3,5,8,10-Tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-Pentaen-4-Yl]furan-2-Yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 5 (FM409) | PDB:5LWN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRALAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL 1073 MKLCWAPSPQ1083 DRPSFSALGP1093 QLDMLWSGSR1103
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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 .79S or .79S2 or .79S3 or :379S;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (~{z})-2-Cyano-~{n},~{n}-Dimethyl-3-[5-[3-[(1~{s},2~{r})-2-Methylcyclohexyl]-3,5,8,10-Tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-Pentaen-4-Yl]furan-2-Yl]prop-2-Enamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 5 (FM409) | PDB:5LWN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRALAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL 1073 MKLCWAPSPQ1083 DRPSFSALGP1093 QLDMLWSGSR1103
|
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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 .79R or .79R2 or .79R3 or :379R;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 10 (FM475) | PDB:6GL9 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
QDPTIFEERH
821 LKYISQLGKG831 NFGSVELCRY841 DPLGDNTGAL851 VAVKQLQHSG861 PDQQRDFQRE 871 IQILKALHSD881 FIVKYRGVSY891 GPGRQSLRLV901 MEYLPSGCLR911 DFLQRHRARL 921 DASRLLLYSS931 QICKGMEYLG941 SRRCVHRALA951 ARNILVESEA961 HVKIADFGLA 971 KLLPLDKDYY981 VVREPGQSPI991 FWYAPESLSD1001 NIFSRQSDVW1011 SFGVVLYELF 1021 TYCDKSCSPS1031 AEFLRMMGSE1041 RDVPALSRLL1051 ELLEEGQRLP1061 APPACPAEVH 1071 ELMKLCWAPS1081 PQDRPSFSAL1091 GPQLDMLWSG1101 SR
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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 .F3W or .F3W2 or .F3W3 or :3F3W;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 11 (FM481) | PDB:6GLA | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [13] |
| PDB Sequence |
DPTIFEERHL
822 KYISQLGKGN832 FGSVELCRYD842 PLGDNTGALV852 AVKQLQHSGP862 DQQRDFQREI 872 QILKALHSDF882 IVKYRGVSYG892 PGRQSLRLVM902 EYLPSGCLRD912 FLQRHRARLD 922 ASRLLLYSSQ932 ICKGMEYLGS942 RRCVHRALAA952 RNILVESEAH962 VKIADFGLAK 972 LLPLDKDYYV982 VRQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGSERDVP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGSR
|
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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 .F4B or .F4B2 or .F4B3 or :3F4B;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-[3-(propanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with FM601 (compound 10a) | PDB:7APF | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [14] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRQSLRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRALAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDYYVV983 REPGQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY 1023 CDKSCSPSAE1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL 1073 MKLCWAPSPQ1083 DRPSFSALGP1093 QLDMLWSGSR1103
|
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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 .RQZ or .RQZ2 or .RQZ3 or :3RQZ;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956 or .A:966; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with Compound 20 (FM484) | PDB:6GLB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
DPTIFEERHL
822 KYISQLGKGN832 FGSVELCRYD842 PLGDNTGALV852 AVKQLQHSGP862 DQQRDFQREI 872 QILKALHSDF882 IVKYRGVSYG892 PGRQSLRLVM902 EYLPSGCLRD912 FLQRHRARLD 922 ASRLLLYSSQ932 ICKGMEYLGS942 RRCVHRALAA952 RNILVESEAH962 VKIADFGLAK 972 LLPLDKDYYV982 VRQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGSERDVP1045 ALSRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGSR
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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 .F48 or .F482 or .F483 or :3F48;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 in complex with FM587 (compound 9a) | PDB:7APG | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
DPTIFEERHL
822 KYISQLGKGN832 FGSVELCRYD842 PLGDNTGALV852 AVKQLQHSGP862 DQQRDFQREI 872 QILKALHSDF882 IVKYRGVSYS897 LRLVMEYLPS907 GCLRDFLQRH917 RARLDASRLL 927 LYSSQICKGM937 EYLGSRRCVH947 RALAARNILV957 ESEAHVKIAD967 FGLAKLLPLD 977 KDYYVVREPG987 QSPIFWYAPE997 SLSDNIFSRQ1007 SDVWSFGVVL1017 YELFTYCDKS 1027 CSPSAEFLRM1037 MALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD 1084 RPSFSALGPQ1094 LDMLWSGSR
|
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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 .RQT or .RQT2 or .RQT3 or :3RQT;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:956; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-{1-[6-(Phenylamino)pyrazin-2-Yl]-1h-Benzimidazol-6-Yl}prop-2-Enamide | Ligand Info | |||||
| Structure Description | Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide | PDB:4QPS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [15] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNG834 SVELCRYDPL844 GDNTGALVAV854 KQLDQQRDFQ869 REIQILKALH 879 SDFIVKYRGV889 SYSLRLVMEY904 LPSGCLRDFL914 QRHRARLDAS924 RLLLYSSQIC 934 KGMEYLGSRR944 CVHRALAARN954 ILVESEAHVK964 IADFGLAKLL974 PLDKDYYVVP 990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP1030 SAEFLRMMGS 1040 ERDVPALSRL1050 LELLEEGQRL1060 PAPPACPAEV1070 HELMKLCWAP1080 SPQDRPSFSA 1090 LGPQLDMLWS1100
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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 .37Q or .37Q2 or .37Q3 or :337Q;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:855 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Jak-IN-3 | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor | PDB:6NY4 | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [16] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGPL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DYYVVQSPIF992 WYAPESLSDN1002 IFSRQSDVWS1012 FGVVLYELFT1022 YCDKSCSPSA 1032 EFLRMMGSER1042 DVPALSRLLE1052 LLEEGQRLPA1062 PPACPAEVHE1072 LMKLCWAPSP 1082 QDRPSFSALG1092 PQLDMLW
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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 .Z3A or .Z3A2 or .Z3A3 or :3Z3A;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-({[3-(Acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form | Ligand Info | |||||
| Structure Description | THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR | PDB:5WFJ | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [17] |
| PDB Sequence |
FEERHLKYIS
826 QLGGSVELCR840 YDPLGDNTGA850 LVAVKQLQPD863 QQRDFQREIQ873 ILKALHSDFI 883 VKYRGVSYGP893 LRLVMEYLPS907 GCLRDFLQRH917 RARLDASRLL927 LYSSQICKGM 937 EYLGSRRCVH947 RDLAARNILV957 ESEAHVKIAD967 FGLAKLLPLD977 KDYYVVPGQS 989 PIFWYAPESL999 SDNIFSRQSD1009 VWSFGVVLYE1019 LFTYCDKSCS1029 PSAEFLRMMV 1044 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD1084 RPSFSALGPQ 1094 LDMLW
|
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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 .9Z4 or .9Z42 or .9Z43 or :39Z4;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR | PDB:5VO6 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [18] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGGSVEL838 CRYDPLGDNT848 GALVAVKQLQ858 HSGPDQQRDF868 QREIQILKAL 878 HSDFIVKYRG888 VSYGPGRQSL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DYYVVPIFWY994 APESLSDNIF1004 SRQSDVWSFG1014 VVLYELFTYC1024 DKSCSPSAEF 1034 LRMMGVPALS1048 RLLELLEEGQ1058 RLPAPPACPA1068 EVHELMKLCW1078 APSPQDRPSF 1088 SALGPQLDML1098 W
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9J4 or .9J42 or .9J43 or :39J4;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor | PDB:4RIO | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [19] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGPG894 RQSLRLVMEY904 LPSGCLRDFL914 QRHRARLDAS 924 RLLLYSSQIC934 KGMEYLGSRR944 CVHRDLAARN954 ILVESEAHVK964 IADFGLAKLL 974 PLDKDYYVVR984 EPGQSPIFWY994 APESLSDNIF1004 SRQSDVWSFG1014 VVLYELFTYC 1024 DKSCSPSAEF1034 LRMMGSERDV1044 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM 1074 KLCWAPSPQD1084 RPSFSALGPQ1094 LDMLW
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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 .3QX or .3QX2 or .3QX3 or :33QX;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 kinase domain in complex with compound 25 | PDB:7UYV | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [20] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYQS897 LRLVMEYLPS907 GCLRDFLQRH917 RARLDASRLL 927 LYSSQICKGM937 EYLGSRRCVH947 RDLAARNILV957 ESEAHVKIAD967 FGLAKLLPLD 977 KDVVREPGQS989 PIFWYAPESL999 SDNIFSRQSD1009 VWSFGVVLYE1019 LFTYCDKSCS 1029 PSAEFLRMMV1044 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD 1084 RPSFSALGPQ1094 LDMLWS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OV5 or .OV52 or .OV53 or :3OV5;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,3S)-1,4-Dimercaptobutane-2,3-diol | Ligand Info | |||||
| Structure Description | Crystal structure of the Jak3 kinase domain in complex with a staurosporine analogue | PDB:1YVJ | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [21] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRPELRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDVVRE985 PGQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGCERDVP1045 ALCRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGSR
|
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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 .DTV or .DTV2 or .DTV3 or :3DTV;style chemicals stick;color identity;select .A:830 or .A:831 or .A:832 or .A:833 or .A:834 or .A:835 or .A:836 or .A:855 or .A:871 or .A:874 or .A:877 or .A:878 or .A:943 or .A:967 or .A:969 or .A:970 or .A:973 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,2,3,4-Tetrahydrogen-staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of the Jak3 kinase domain in complex with a staurosporine analogue | PDB:1YVJ | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [21] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGP893 GRPELRLVME903 YLPSGCLRDF913 LQRHRARLDA 923 SRLLLYSSQI933 CKGMEYLGSR943 RCVHRDLAAR953 NILVESEAHV963 KIADFGLAKL 973 LPLDKDVVRE985 PGQSPIFWYA995 PESLSDNIFS1005 RQSDVWSFGV1015 VLYELFTYCD 1025 KSCSPSAEFL1035 RMMGCERDVP1045 ALCRLLELLE1055 EGQRLPAPPA1065 CPAEVHELMK 1075 LCWAPSPQDR1085 PSFSALGPQL1095 DMLWSGSR
|
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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 .4ST or .4ST2 or .4ST3 or :34ST;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:855 or .A:871 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:911 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967 or .A:968; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU828
3.240
GLY829
3.395
LYS830
4.234
VAL836
3.251
ALA853
3.514
LYS855
4.026
GLU871
4.993
VAL884
3.922
MET902
3.498
GLU903
2.907
TYR904
3.477
LEU905
2.877
|
|||||
| Ligand Name: 2-[[(3r)-3-Acetamido-2,3-Dihydro-1h-Inden-5-Yl]oxy]-N-[(1s)-1-Cyclopropylethyl]-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor | PDB:3ZEP | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [10] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYSL898 RLVMEYLPSG908 CLRDFLQRHR918 ARLDASRLLL 928 YSSQICKGME938 YLGSRRCVHR948 DLAARNILVE958 SEAHVKIADF968 GLAKLLPLDK 978 DVVREPGQSP990 IFWYAPESLS1000 DNIFSRQSDV1010 WSFGVVLYEL1020 FTYCDKSCSP 1030 SAEFLRMMGS1040 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD 1084 RPSFSALGPQ1094 LDML
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1NX or .1NX2 or .1NX3 or :31NX;style chemicals stick;color identity;select .A:827 or .A:828 or .A:829 or .A:830 or .A:831 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN827
3.775
LEU828
2.736
GLY829
3.580
LYS830
3.676
GLY831
3.944
VAL836
3.556
ALA853
3.161
VAL884
4.306
MET902
3.702
GLU903
2.943
TYR904
3.584
|
|||||
| Ligand Name: N-[(2r)-1-(3-Cyanoazetidin-1-Yl)-1-Oxidanylidene-Propan-2-Yl]-2-(6-Fluoranyl-1-Methyl-Indazol-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of JAK3 kinase domain in complex with an indazole substituted pyrrolopyrazine inhibitor | PDB:3ZC6 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | Yes | [22] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGNF833 GSVELCRYDP843 LGDNTGALVA853 VKQLQHSGPD863 QQRDFQREIQ 873 ILKALHSDFI883 VKYRGVSYGS897 LRLVMEYLPS907 GCLRDFLQRH917 RARLDASRLL 927 LYSSQICKGM937 EYLGSRRCVH947 RDLAARNILV957 ESEAHVKIAD967 FGLAKLLPLD 977 KDVVQSPIFW993 YAPESLSDNI1003 FSRQSDVWSF1013 GVVLYELFTY1023 CDKSCSPSAE 1033 FLRMMGSERD1043 VPALSRLLEL1053 LEEGQRLPAP1063 PACPAEVHEL1073 MKLCWAPSPQ 1083 DRPSFSALGP1093 QLDMLWS
|
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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 .VFC or .VFC2 or .VFC3 or :3VFC;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:834 or .A:835 or .A:836 or .A:853 or .A:855 or .A:856 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU828
3.505
GLY829
3.454
LYS830
3.538
GLY831
3.520
GLY834
3.399
SER835
3.414
VAL836
3.560
ALA853
3.313
LYS855
3.196
GLN856
4.741
VAL884
3.850
MET902
3.688
GLU903
2.754
|
|||||
| Ligand Name: 4-(Benzylamino)-6-({4-[(1-Methylpiperidin-4-Yl)carbamoyl]phenyl}amino)pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 7) | PDB:5W86 | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | Yes | [23] |
| PDB Sequence |
PTIFEERHLK
823 YISQLGKGSV836 ELCRYDPLGD846 NTGALVAVKQ856 LQHSGPDQQR866 DFQREIQILK 876 ALHSDFIVKY886 RGVSYLRLVM902 EYLPSGCLRD912 FLQRHRARLD922 ASRLLLYSSQ 932 ICKGMEYLGS942 RRCVHRDLAA952 RNILVESEAH962 VKIADFGLAK972 LLPLDKDVVS 989 PIFWYAPESL999 SDNIFSRQSD1009 VWSFGVVLYE1019 LFTYCDKSCS1029 PSAEFLRMMG 1039 SERDVPALSR1049 LLELLEEGQR1059 LPAPPACPAE1069 VHELMKLCWA1079 PSPQDRPSFS 1089 ALGPQLDML
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9YV or .9YV2 or .9YV3 or :39YV;style chemicals stick;color identity;select .A:827 or .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:908 or .A:909 or .A:953 or .A:954 or .A:955 or .A:956 or .A:966; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[7-(2-Hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile | Ligand Info | |||||
| Structure Description | HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | PDB:6HZV | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [24] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQGPDQQR866 DFQREIQILK 876 ALHSDFIVKY886 RGVSYQSLRL900 VMEYLPSGCL910 RDFLQRHRAR920 LDASRLLLYS 930 SQICKGMEYL940 GSRRCVHRDL950 AARNILVESE960 AHVKIADFGL970 AKLLPLDKDV 982 VRPIFWYAPE997 SLSDNIFSRQ1007 SDVWSFGVVL1017 YELFTYCDKS1027 CSPSAEFLRM 1037 PALSRLLELL1054 EEGQRLPAPP1064 ACPAEVHELM1074 KLCWAPSPQD1084 RPSFSALGPQ 1094 LDML
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GYW or .GYW2 or .GYW3 or :3GYW;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:831 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU828
3.050
GLY829
4.091
LYS830
4.053
GLY831
3.987
VAL836
3.882
ALA853
3.398
VAL884
3.864
MET902
3.610
GLU903
3.156
TYR904
3.375
|
|||||
| Ligand Name: N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | JAK3 in complex with a covalent EGFR inhibitor | PDB:4V0G | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [25] |
| PDB Sequence |
> Chain A
FEERHLKYIS 826 QLGKGNFGSV836 ELCRYDPLGD846 NTGALVAVKQ856 LQHSGPDQQR866 DFQREIQILK 876 ALHSDFIVKY886 RGVSYGSLRL900 VMEYLPSGCL910 RDFLQRHRAR920 LDASRLLLYS 930 SQICKGMEYL940 GSRRCVHRDL950 AARNILVESE960 AHVKIADFGL970 AKLLPLDKDV 982 VREPIFWYAP996 ESLSDNIFSR1006 QSDVWSFGVV1016 LYELFTYCDK1026 SCSPSAEFLR 1036 MMVPALSRLL1051 ELLEEGQRLP1061 APPACPAEVH1071 ELMKLCWAPS1081 PQDRPSFSAL 1091 GPQLDML> Chain B IFEERHLKYI 825 SQLGKGNFGS835 VELCRYDPLG845 DNTGALVAVK855 QLQHSGPDQQ865 RDFQREIQIL 875 KALHSDFIVK885 YRGVSYGSLR899 LVMEYLPSGC909 LRDFLQRHRA919 RLDASRLLLY 929 SSQICKGMEY939 LGSRRCVHRD949 LAARNILVES959 EAHVKIADFG969 LAKLLPLDKD 979 VVRPIFWYAP996 ESLSDNIFSR1006 QSDVWSFGVV1016 LYELFTYCDK1026 SCSPSAEFLR 1036 MMGSERDVPA1046 LSRLLELLEE1056 GQRLPAPPAC1066 PAEVHELMKL1076 CWAPSPQDRP 1086 SFSALGPQLD1096 ML
|
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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 .G9B or .G9B2 or .G9B3 or :3G9B;style chemicals stick;color identity;select .A:828 or .A:829 or .A:836 or .A:853 or .A:855 or .A:871 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:906 or .A:907 or .A:908 or .A:909 or .A:911 or .A:912 or .A:916 or .A:953 or .A:956 or .A:966 or .A:967 or .B:828 or .B:829 or .B:836 or .B:853 or .B:855 or .B:871 or .B:884 or .B:902 or .B:903 or .B:904 or .B:905 or .B:906 or .B:907 or .B:908 or .B:909 or .B:911 or .B:912 or .B:916 or .B:953 or .B:956 or .B:966 or .B:967; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU828[A]
3.562
GLY829[A]
3.764
VAL836[A]
4.043
ALA853[A]
3.346
LYS855[A]
4.017
GLU871[A]
4.060
VAL884[A]
4.088
MET902[A]
3.560
GLU903[A]
3.058
TYR904[A]
3.353
LEU905[A]
3.058
PRO906[A]
3.501
SER907[A]
4.574
GLY908[A]
3.664
CYS909[A]
1.740
ARG911[A]
3.899
ASP912[A]
3.572
ARG916[A]
3.839
ARG953[A]
3.698
LEU956[A]
4.025
ALA966[A]
4.780
ASP967[A]
3.544
LEU828[B]
3.715
GLY829[B]
3.704
VAL836[B]
3.791
ALA853[B]
3.594
LYS855[B]
4.448
GLU871[B]
4.226
VAL884[B]
3.911
MET902[B]
3.503
GLU903[B]
3.059
TYR904[B]
3.590
LEU905[B]
2.976
PRO906[B]
3.389
SER907[B]
4.803
GLY908[B]
3.605
CYS909[B]
1.730
ARG911[B]
3.894
ASP912[B]
3.295
ARG916[B]
4.448
ARG953[B]
3.924
LEU956[B]
3.725
ALA966[B]
4.465
ASP967[B]
3.510
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| Ligand Name: (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine | Ligand Info | |||||
| Structure Description | JAK3 with Cyanamide CP10 | PDB:6DA4 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
TIFEERHLKY
824 ISQLGKGNFG834 SVELCRYDPL844 GDNTGALVAV854 KQLQHSGPDQ864 QRDFQREIQI 874 LKALHSDFIV884 KYRGVSYGPG894 RQSLRLVMEY904 LPSGCLRDFL914 QRHRARLDAS 924 RLLLYSSQIC934 KGMEYLGSRR944 CVHRDLAARN954 ILVESEAHVK964 IADFGLAKLL 974 PLDKDYYVVR984 EPGQSPIFWY994 APESLSDNIF1004 SRQSDVWSFG1014 VVLYELFTYC 1024 DKSCSPSAEF1034 LRMMGVPALS1048 RLLELLEEGQ1058 RLPAPPACPA1068 EVHELMKLCW 1078 APSPQDRPSF1088 SALGPQLDML1098 W
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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 .G4V or .G4V2 or .G4V3 or :3G4V;style chemicals stick;color identity;select .A:828 or .A:829 or .A:830 or .A:836 or .A:853 or .A:884 or .A:902 or .A:903 or .A:904 or .A:905 or .A:908 or .A:909 or .A:911 or .A:912 or .A:953 or .A:954 or .A:956 or .A:966 or .A:967; 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 | Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. J Mol Biol. 2010 Jul 16;400(3):413-33. | ||||
| REF 2 | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor. Bioorg Med Chem. 2018 Oct 1;26(18):4971-4983. | ||||
| REF 3 | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders. J Med Chem. 2020 Jul 9;63(13):7163-7185. | ||||
| REF 4 | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J Med Chem. 2018 Dec 13;61(23):10665-10699. | ||||
| REF 5 | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J Med Chem. 2017 Mar 9;60(5):1971-1993. | ||||
| REF 6 | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition. ACS Chem Biol. 2016 Dec 16;11(12):3442-3451. | ||||
| REF 7 | Development of Selective Covalent Janus Kinase 3 Inhibitors. J Med Chem. 2015 Aug 27;58(16):6589-606. | ||||
| REF 8 | Identification of a potent Janus kinase 3 inhibitor with high selectivity within the Janus kinase family. J Med Chem. 2011 Jan 13;54(1):284-8. | ||||
| REF 9 | 3-Amido pyrrolopyrazine JAK kinase inhibitors: development of a JAK3 vs JAK1 selective inhibitor and evaluation in cellular and in vivo models. J Med Chem. 2013 Jan 10;56(1):345-56. | ||||
| REF 10 | Discovery of a series of novel 5H-pyrrolo[2,3-b]pyrazine-2-phenyl ethers, as potent JAK3 kinase inhibitors. Bioorg Med Chem Lett. 2013 May 1;23(9):2522-6. | ||||
| REF 11 | Scaffold hopping towards potent and selective JAK3 inhibitors: discovery of novel C-5 substituted pyrrolopyrazines. Bioorg Med Chem Lett. 2014 Nov 1;24(21):4969-75. | ||||
| REF 12 | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket. Cell Chem Biol. 2016 Nov 17;23(11):1335-1340. | ||||
| REF 13 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J Med Chem. 2018 Jun 28;61(12):5350-5366. | ||||
| REF 14 | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK. Int J Mol Sci. 2020 Dec 4;21(23):9269. | ||||
| REF 15 | Tricyclic covalent inhibitors selectively target Jak3 through an active site thiol. J Biol Chem. 2015 Feb 20;290(8):4573-4589. | ||||
| REF 16 | Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis. ACS Med Chem Lett. 2019 Feb 13;10(3):306-311. | ||||
| REF 17 | Discovery of highly potent, selective, covalent inhibitors of JAK3. Bioorg Med Chem Lett. 2017 Oct 15;27(20):4622-4625. | ||||
| REF 18 | Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors. Bioorg Med Chem Lett. 2017 Jul 15;27(14):3101-3106. | ||||
| REF 19 | Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors. Bioorg Med Chem Lett. 2014 Dec 15;24(24):5721-5726. | ||||
| REF 20 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg Med Chem Lett. 2022 Oct 1;73:128891. | ||||
| REF 21 | Crystal structure of the Jak3 kinase domain in complex with a staurosporine analog. Blood. 2005 Aug 1;106(3):996-1002. | ||||
| REF 22 | Strategic use of conformational bias and structure based design to identify potent JAK3 inhibitors with improved selectivity against the JAK family and the kinome. Bioorg Med Chem Lett. 2013 May 1;23(9):2793-800. | ||||
| REF 23 | Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett. 2017 Nov 1;27(21):4908-4913. | ||||
| REF 24 | 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 25 | Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation | ||||
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