Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87554 | Target Info | |||
| Target Name | HUMAN janus kinase 2 (JAK-2) | ||||
| Synonyms | Tyrosine-protein kinase JAK2 | ||||
| Gene Name | JAK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Baricitinib | Ligand Info | |||||
| Structure Description | Human JAK2 JH1 domain in complex with Baricitinib | PDB:6WTO | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [1] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLT875 GEVVAVKKLQ885 HSTEEHLRDF895 EREIEILKSL 905 QHDNIVKYKG915 VCYLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI951 KLLQYTSQIC 961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL1001 PQDKEKVKSP 1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL1047 FTYIEKSKSP1057 PAEFMRMIGN 1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN1107 NNVNQRPSFR 1117 DLALRVDQIR1127 DNMAGGS
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LEU855
3.650
GLY856
3.215
LYS857
3.739
GLY858
4.191
GLY861
3.590
SER862
3.787
VAL863
2.959
ALA880
3.298
LYS882
3.974
VAL911
3.853
MET929
3.438
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ruxolitinib | Ligand Info | |||||
| Structure Description | Human JAK2 JH1 domain in complex with Ruxolitinib | PDB:6WTN | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [1] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSRRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY1050 IEKSKSPPAE 1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM1100 IMTECWNNNV 1110 NQRPSFRDLA1120 LRVDQIRDNM1130 AGGSG
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LEU855
3.711
GLY856
3.611
LYS857
3.887
GLY858
3.775
GLY861
3.851
SER862
4.334
VAL863
3.768
ALA880
3.178
LYS882
4.224
VAL911
3.695
MET929
3.571
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fedratinib | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with Fedratinib | PDB:6VNE | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
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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 .2TA or .2TA2 or .2TA3 or :32TA;style chemicals stick;color identity;select .B:853 or .B:854 or .B:855 or .B:856 or .B:857 or .B:858 or .B:861 or .B:862 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:939 or .B:980 or .B:981 or .B:983 or .B:993 or .B:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN853
2.967
GLN854
3.639
LEU855
3.528
GLY856
3.980
LYS857
4.425
GLY858
3.819
GLY861
4.819
SER862
4.628
VAL863
3.491
ALA880
3.603
LYS882
3.855
VAL911
4.280
MET929
3.661
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| Ligand Name: Tofacitinib | Ligand Info | |||||
| Structure Description | Crystal structures of JAK1 and JAK2 inhibitor complexes | PDB:3FUP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 QMAG
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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 .MI1 or .MI12 or .MI13 or :3MI1;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU855
3.375
GLY856
3.042
LYS857
3.513
GLY858
3.065
GLY861
3.134
SER862
3.842
VAL863
2.589
ALA880
3.389
LYS882
3.857
VAL911
4.110
MET929
3.907
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| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of the E596A V617F Mutant JAK2 Pseudokinase Domain Bound to Mg-ATP | PDB:5I4N | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | Yes | [4] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFA 596 AASMMSKLSH606 KHLVLNYGVC616 FCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SLFHH
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:594 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:632 or .A:633 or .A:636 or .A:673 or .A:677 or .A:678 or .A:680 or .A:698 or .A:700 or .A:701 or .A:702 or .A:715; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU551
2.729
GLY552
4.819
GLN553
3.863
GLY554
2.755
THR555
2.017
THR557
1.880
ILE559
2.140
LEU579
2.535
LYS581
1.977
PHE594
4.218
VAL610
3.206
GLN626
2.097
GLU627
2.143
PHE628
2.944
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ASP-015K | Ligand Info | |||||
| Structure Description | Crystal structure of JAK2 in complex with peficitinib | PDB:6AAJ | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [5] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSNLKL927 IMEYLPYGSL937 RDYLQAHAER947 IDHIKLLQYT 957 SQICKGMEYL967 GTKRYIHRDL977 ATRNILVENE987 NRVKIGDFGL997 TKVLPQDKEK 1009 VKEPGESPIF1019 WYAPESLTES1029 KFSVASDVWS1039 FGVVLYELFT1049 YIEKSKSPPA 1059 EFMRMIGNDK1069 QGQMIVFHLI1079 ELLKNNGRLP1089 RPDGCPDEIY1099 MIMTECWNNN 1109 VNQRPSFRDL1119 ALRVDQIRDN1129 M
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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:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PF-04965842 | Ligand Info | |||||
| Structure Description | Crystal Structure of JAK2 in complex with compound 25 | PDB:6BBV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYYKVKE1012 PGESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 SIVTHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMA
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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 .D7D or .D7D2 or .D7D3 or :3D7D;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:976 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU855
3.140
GLY856
3.272
LYS857
2.884
GLY858
2.985
GLY861
3.014
SER862
4.046
VAL863
2.976
ALA880
3.334
LYS882
3.036
VAL911
3.559
MET929
2.875
GLU930
1.867
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| Ligand Name: VX-509 | Ligand Info | |||||
| Structure Description | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease | PDB:4YTI | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [7] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNM
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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 .VJK or .VJK2 or .VJK3 or :3VJK;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU855
3.864
GLY856
3.555
LYS857
4.009
VAL863
3.464
ALA880
3.385
VAL911
3.899
MET929
4.417
GLU930
2.901
TYR931
3.310
LEU932
2.969
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| Ligand Name: AT9283 | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with AT9283 | PDB:5UT0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
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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 .35R or .35R2 or .35R3 or :335R;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:581 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:680 or .A:698; 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: BMS-911543 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | PDB:5CF8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMAGH
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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 .50V or .50V2 or .50V3 or :350V;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN853
4.895
LEU855
3.408
GLY856
3.238
LYS857
3.621
GLY858
3.500
GLY861
4.335
SER862
4.738
VAL863
3.696
ALA880
3.419
LYS882
4.404
VAL911
4.101
MET929
3.733
GLU930
3.223
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| Ligand Name: AZD1480 | Ligand Info | |||||
| Structure Description | Inhibitors of Jak2 Kinase domain | PDB:2XA4 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [10] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKFGSVE864 MCRYDPLQDN874 TGEVVAVKKL884 QHSTEEHLRD894 FEREIEILKS 904 LQHDNIVKYK914 GVCYSNLKLI928 MEYLPYGSLR938 DYLQAHAERI948 DHIKLLQYTS 958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT998 KVLPQDKEKV 1010 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL1044 YELFTYIEKS1054 KSPPAEFMRM 1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC1094 PDEIYMIMTE1104 CWNNNVNQRP 1114 SFRDLALRVD1124 QIRDNM
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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 .AZ5 or .AZ52 or .AZ53 or :3AZ5;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU855
3.491
GLY856
4.039
LYS857
4.202
VAL863
3.611
ALA880
3.431
VAL911
4.448
MET929
3.662
GLU930
2.908
TYR931
3.421
LEU932
2.814
|
|||||
| Ligand Name: GLPG-0634 | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with GLPG0634 | PDB:5UT5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [11] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
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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 .2HB or .2HB2 or .2HB3 or :32HB;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:635 or .A:636 or .A:677 or .A:678 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.713
GLY552
4.322
GLN553
3.769
ILE559
3.702
LEU579
3.515
VAL610
4.275
GLN626
3.858
GLU627
3.257
PHE628
3.468
VAL629
2.654
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PF-06263276 | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | PDB:5TQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [12] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEYYKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQSIVTHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
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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 .7GS or .7GS2 or .7GS3 or :37GS;style chemicals stick;color identity;select .A:853 or .A:854 or .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:881 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:983 or .A:992 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN853
3.512
GLN854
3.063
LEU855
3.070
GLY856
4.047
LYS857
3.484
VAL863
3.702
ALA880
3.531
VAL881
4.240
LYS882
3.768
GLU898
2.583
LEU902
3.454
VAL911
4.028
LEU927
3.869
|
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| Ligand Name: PRT-062607 | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with PRT062607 | PDB:5UT2 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [8] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSL
|
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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 .3YT or .3YT2 or .3YT3 or :33YT;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:635 or .A:636 or .A:677 or .A:680; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: AZD7762 | Ligand Info | |||||
| Structure Description | JAK2 Pseudokinase in complex with AZD7762 | PDB:5WIL | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [13] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDJ or .YDJ2 or .YDJ3 or :3YDJ;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:673 or .A:675 or .A:677 or .A:678 or .A:680 or .A:698 or .A:699; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
2.789
GLY552
4.614
GLN553
3.051
GLY554
2.454
THR555
4.446
THR557
4.861
ILE559
2.311
LEU579
2.377
LYS581
3.929
VAL610
2.991
GLN626
3.628
GLU627
1.752
PHE628
2.664
|
|||||
| Ligand Name: JNJ-7706621 | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with JNJ-7706621 | PDB:5USY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEYKV1010 KESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNM
|
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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 .SKE or .SKE2 or .SKE3 or :3SKE;style chemicals stick;color identity;select .A:854 or .A:855 or .A:856 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:939 or .A:943 or .A:983 or .A:994; 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: PF-956980 | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | PDB:5TQ6 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [12] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI1051 EKSKSPPAEF 1061 MRMISIVTHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN1108 NVNQRPSFRD 1118 LALRVDQIRD1128 NMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7GV or .7GV2 or .7GV3 or :37GV;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.317
GLY856
3.319
LYS857
3.742
GLY858
3.321
GLY861
3.556
SER862
4.672
VAL863
3.542
ALA880
3.135
LYS882
3.616
VAL911
4.099
MET929
3.666
|
|||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114. | PDB:7LL4 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [14] |
| PDB Sequence |
AFARDPTQFE
845 ERHLKFLQQL855 GKGNFGSVEM865 CRYDPLQDNT875 GEVVAVKKLQ885 HSTEEHLRDF 895 EREIEILKSL905 QHDNIVKYKG915 VCYSAGRRNL925 KLIMEYLPYG935 SLRDYLQKHK 945 ERIDHIKLLQ955 YTSQICKGME965 YLGTKRYIHR975 DLATRNILVE985 NENRVKIGDF 995 GLTKVLPQDK1005 EYKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE 1046 LFTYIEKSKS1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD 1096 EIYMIMTECW1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAG
|
|||||
|
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:973 or .A:1001 or .A:1002 or .A:1005 or .A:1006 or .A:1008 or .A:1009 or .A:1030 or .A:1031 or .A:1032 or .A:1033; 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: NVP-BBT594 | Ligand Info | |||||
| Structure Description | Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 | PDB:3UGC | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [15] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKPGE 1015 SPIFWYAPES1025 LTESKFSVAS1035 DVWSFGVVLY1045 ELFTYIEKSK1055 SPPAEFMRMI 1065 GNDKQGQMIV1075 FHLIELLKNN1085 GRLPRPDGCP1095 DEIYMIMTEC1105 WNNNVNQRPS 1115 FRDLALRVDQ1125 IRDN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .046 or .0462 or .0463 or :3046;style chemicals stick;color identity;select .A:855 or .A:863 or .A:880 or .A:882 or .A:898 or .A:901 or .A:902 or .A:905 or .A:910 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:967 or .A:972 or .A:973 or .A:974 or .A:975 or .A:976 or .A:983 or .A:992 or .A:993 or .A:994 or .A:995; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.666
VAL863
3.597
ALA880
3.572
LYS882
3.759
GLU898
2.915
ILE901
3.926
LEU902
3.687
LEU905
3.194
ILE910
3.474
VAL911
3.398
LEU927
3.532
MET929
3.679
GLU930
3.087
TYR931
3.449
LEU932
2.805
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-phenyl-1H-indazol-3-amine | Ligand Info | |||||
| Structure Description | Fragment based discovery of JAK-2 inhibitors | PDB:3E63 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QMIVFHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5B2 or .5B22 or .5B23 or :35B2;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: CMP-6 | Ligand Info | |||||
| Structure Description | The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor | PDB:2B7A | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [17] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 QMAG
|
|||||
|
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:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.639
GLY856
3.770
LYS857
3.572
GLY858
4.154
VAL863
3.617
ALA880
3.282
VAL911
3.981
MET929
3.698
GLU930
2.979
TYR931
3.428
|
|||||
| Ligand Name: NU-6102 | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with NU6102 | PDB:6BSS | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [18] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VGDENILVQE627 FVKFGSLDTY637 LKKNKNCINI 647 LWKLEVAKQL657 AAAMHFLEEN667 TLIHGNVCAK677 NILLIREEDR687 KTGNPPFIKL 697 SDPGISITVL707 PKDILQERIP717 WVPPECIENP727 KNLNLATDKW737 SFGTTLWEIC 747 SGGDKPLSAL757 DSQRKLQFYE767 DRHQLPAPKA777 AELANLINNC787 MDYEPDHRPS 797 FRAIIRDLNS807 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4SP or .4SP2 or .4SP3 or :34SP;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:677 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: NU6140 | Ligand Info | |||||
| Structure Description | JAK2 Pseudokinase in complex with NU6140 | PDB:5WIJ | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [13] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AQG or .AQG2 or .AQG3 or :3AQG;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:680 or .A:698; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-{4-[(Cyclopropylcarbamoyl)amino]-1H-pyrazol-3-YL}-1H-benzimidazol-6-YL)methyl]morpholin-4-ium | Ligand Info | |||||
| Structure Description | Structure determination of Aurora Kinase in complex with inhibitor | PDB:2W1I | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [19] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 QMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0I or .L0I2 or .L0I3 or :3L0I;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:865 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:983 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
2.754
LEU855
2.979
GLY856
2.745
LYS857
3.178
GLY858
4.068
VAL863
2.600
MET865
4.313
ALA880
3.155
VAL911
3.538
MET929
3.424
|
|||||
| Ligand Name: N,N-Dicyclopropyl-6-Ethyl-4-[(3-Methoxypropyl)amino]-1-Methyl-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | PDB:5CF4 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [20] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYRNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .50Y or .50Y2 or .50Y3 or :350Y;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:865 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.921
LEU855
3.464
GLY856
3.269
LYS857
3.830
GLY858
3.561
GLY861
4.368
SER862
4.511
VAL863
3.517
MET865
4.278
ALA880
3.455
LYS882
4.573
VAL911
4.083
MET929
3.734
|
|||||
| Ligand Name: N,N-Dicyclopropyl-4-[(4,5-Dimethyl-1,3-Thiazol-2-Yl)amino]-6-Ethyl-1-Methyl-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | PDB:5CF5 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [20] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAGH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .50W or .50W2 or .50W3 or :350W;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.922
LEU855
3.432
GLY856
3.214
LYS857
3.647
GLY858
3.629
GLY861
3.997
SER862
4.962
VAL863
3.555
ALA880
3.518
LYS882
4.371
VAL911
4.008
MET929
3.831
|
|||||
| Ligand Name: N,N-Dicyclopropyl-6-[(2s)-2,3-Dihydroxypropyl]-1-Methyl-4-(Methylamino)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE | PDB:5CF6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .50O or .50O2 or .50O3 or :350O;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.510
GLY856
3.077
LYS857
3.726
VAL863
3.576
ALA880
3.452
LYS882
4.444
VAL911
4.186
MET929
3.731
GLU930
3.042
TYR931
3.516
LEU932
2.716
|
|||||
| Ligand Name: 3-(3,4-Dichlorophenyl)-6-(Morpholin-4-Ylcarbonyl)-9h-Carbazole-1-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR | PDB:4ZIM | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [21] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4OK or .4OK2 or .4OK3 or :34OK;style chemicals stick;color identity;select .A:853 or .A:854 or .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.257
GLN854
4.442
LEU855
3.585
GLY856
3.527
LYS857
3.528
VAL863
3.620
ALA880
3.393
LYS882
4.407
VAL911
4.085
MET929
4.708
GLU930
3.207
|
|||||
| Ligand Name: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model | PDB:5WEV | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [22] |
| PDB Sequence |
SGAFEDRDPT
842 QFEERHLKFL852 QQLGKGSVEM865 CRYDPLQDNT875 GEVVAVKKLQ885 HSTEEHLRDF 895 EREIEILKSL905 QHDNIVKYKG915 VCYSAGRRNL925 KLIMEYLPYG935 SLRDYLQKHK 945 ERIDHIKLLQ955 YTSQICKGME965 YLGTKRYIHR975 DLATRNILVE985 NENRVKIGDF 995 GLTKVLPQDK1005 EKVKEPGESP1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL 1047 FTYIEKSKSP1057 PAEFMRMIGN1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE 1097 IYMIMTECWN1107 NNVNQRPSFR1117 DLALRVDQIR1127 DNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZS or .9ZS2 or .9ZS3 or :39ZS;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:980 or .A:981 or .A:983 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Azanyl-8-methoxy-quinazolin-6-yl)phenol | Ligand Info | |||||
| Structure Description | JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | PDB:7Q7K | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [23] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QSIVTHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9I5 or .9I52 or .9I53 or :39I5;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[8-Methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol | Ligand Info | |||||
| Structure Description | JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol | PDB:7Q7I | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [23] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QSIVTHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9I8 or .9I82 or .9I83 or :39I8;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:863 or .A:880 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.741
LEU855
3.609
GLY856
4.334
VAL863
3.840
ALA880
3.456
LYS882
3.517
GLU898
2.667
LEU902
4.126
VAL911
4.265
LEU927
4.220
MET929
3.279
GLU930
3.376
|
|||||
| Ligand Name: Jak-IN-19 | Ligand Info | |||||
| Structure Description | JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol | PDB:7Q7W | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [23] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QSIVTHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HR or .9HR2 or .9HR3 or :39HR;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:881 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:943 or .A:980 or .A:981 or .A:983 or .A:992 or .A:993 or .A:994 or .A:995 or .A:996; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.644
LEU855
3.833
GLY856
4.248
LYS857
3.837
VAL863
3.614
ALA880
3.633
VAL881
4.074
LYS882
3.319
GLU898
2.564
LEU902
3.254
VAL911
3.042
LEU927
3.919
MET929
3.723
GLU930
3.205
TYR931
3.555
|
|||||
| Ligand Name: 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol | Ligand Info | |||||
| Structure Description | JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol | PDB:7Q7L | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [23] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL1044 YELFTYIEKS 1054 KSPPAEFMRM1064 IGNDKQGQSI1074 VTHLIELLKN1084 NGRLPRPDGC1094 PDEIYMIMTE 1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9I2 or .9I22 or .9I23 or :39I2;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:863 or .A:880 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:992 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.919
GLY856
3.770
LYS857
4.150
GLY858
3.767
ASN859
4.736
VAL863
3.441
ALA880
3.518
LYS882
3.961
GLU898
2.535
LEU902
3.428
VAL911
3.970
LEU927
4.253
MET929
3.368
|
|||||
| Ligand Name: 3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | PDB:3IOK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [24] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSAGRR923 NLKLIMEYLP933 YGSLRDYLQK943 HKERIDHIKL 953 LQYTSQICKG963 MEYLGTKRYI973 HRDLATRNIL983 VENENRVKIG993 DFGLTKVLPQ 1003 DKEKVKEPGE1015 SPIFWYAPES1025 LTESKFSVAS1035 DVWSFGVVLY1045 ELFTYIEKSK 1055 SPPAEFMRMI1065 GNDKQGQMIV1075 FHLIELLKNN1085 GRLPRPDGCP1095 DEIYMIMTEC 1105 WNNNVNQRPS1115 FRDLALRVDQ1125 IRDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1P6 or .1P62 or .1P63 or :31P6;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:992 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.087
GLY856
3.566
LYS857
3.443
GLY858
4.329
VAL863
3.535
ALA880
3.415
VAL911
4.015
MET929
3.606
GLU930
3.149
TYR931
3.357
LEU932
2.656
|
|||||
| Ligand Name: 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol | Ligand Info | |||||
| Structure Description | A Novel Chemotype of Kinase Inhibitors | PDB:3KCK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [25] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSAGRR923 NLKLIMEYLP933 YGSLRDYLQK943 HKERIDHIKL 953 LQYTSQICKG963 MEYLGTKRYI973 HRDLATRNIL983 VENENRVKIG993 DFGLTKVLPQ 1003 DKEKVKEPGE1015 SPIFWYAPES1025 LTESKFSVAS1035 DVWSFGVVLY1045 ELFTYIEKSK 1055 SPPAEFMRMI1065 GNDKQGQMIV1075 FHLIELLKNN1085 GRLPRPDGCP1095 DEIYMIMTEC 1105 WNNNVNQRPS1115 FRDLALRVDQ1125 IRDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3KC or .3KC2 or .3KC3 or :33KC;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | PDB:3IO7 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [24] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSRNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1P5 or .1P52 or .1P53 or :31P5;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.220
GLY856
3.926
LYS857
2.962
GLY858
3.474
VAL863
3.493
ALA880
3.555
LYS882
4.668
VAL911
4.053
MET929
3.476
GLU930
3.315
TYR931
3.371
|
|||||
| Ligand Name: (3s)-3-(4-Hydroxyphenyl)-1,5-Dihydro-1,5,12-Triazabenzo[4,5]cycloocta[1,2,3-Cd]inden-4(3h)-One | Ligand Info | |||||
| Structure Description | Janus Kinase 2 Inhibitors | PDB:3JY9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [26] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSRNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZH or .JZH2 or .JZH3 or :3JZH;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:981 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide | Ligand Info | |||||
| Structure Description | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 | PDB:6WTQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
LKFLQQLGSV
863 EMCRYDPLEV878 VAVKKLQHST888 EEHLRDFERE898 IEILKSLQHD908 NIVKYKGVCY 918 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL954 QYTSQICKGM964 EYLGTKRYIH 974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD1004 KEKVKSPIFW1020 YAPESLTESK 1030 FSVASDVWSF1040 GVVLYELFTY1050 IEKSKSPPAE1060 FMRMIGNDKG1071 QMIVFHLIEL 1081 LKNNGRLPRP1091 DGCPDEIYMI1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA 1131 GGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U8J or .U8J2 or .U8J3 or :3U8J;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate | Ligand Info | |||||
| Structure Description | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 | PDB:6WTP | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
FEELKFLQQL
855 GKGNFGSVEM865 CRYDPLQDNT875 GEVVAVKKLQ885 HSTEEHLRDF895 EREIEILKSL 905 QHDNIVKYKG915 VCNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI951 KLLQYTSQIC 961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL1001 PQDEKVSPIF 1019 WYAPESLTES1029 KFSVASDVWS1039 FGVVLYELFT1049 YIEKSKSPPA1059 EFMRMIGNDK 1069 QGQMIVFHLI1079 ELLKNNGRLP1089 RPDGCPDEIY1099 MIMTECWNNN1109 VNQRPSFRDL 1119 ALRVDQIRDN1129 MAGG
|
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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 .U8P or .U8P2 or .U8P3 or :3U8P;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.536
GLY856
3.150
LYS857
3.796
GLY858
3.659
GLY861
3.684
SER862
3.587
VAL863
3.701
ALA880
3.380
LYS882
3.283
VAL911
4.193
MET929
3.501
GLU930
2.865
TYR931
3.410
|
|||||
| Ligand Name: 3-[4-[2-(4-piperidin-4-ylanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with PN4-014 | PDB:6VNJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEYKVKE1012 PGESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 MIVFHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R5S or .R5S2 or .R5S3 or :3R5S;style chemicals stick;color identity;select .B:853 or .B:855 or .B:856 or .B:863 or .B:880 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:980 or .B:981 or .B:982 or .B:983 or .B:993 or .B:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.504
LEU855
3.741
GLY856
3.806
VAL863
3.702
ALA880
3.339
VAL911
3.642
MET929
3.659
GLU930
2.644
TYR931
3.601
LEU932
2.758
|
|||||
| Ligand Name: (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with BL2-057 | PDB:6VS3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6V or .R6V2 or .R6V3 or :3R6V;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.566
LEU855
3.689
GLY856
3.553
LYS857
3.887
GLY858
3.708
GLY861
4.129
SER862
4.100
VAL863
3.557
ALA880
3.284
LYS882
3.957
VAL911
3.753
MET929
3.597
GLU930
2.741
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with MA9-086 | PDB:6VNF | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [2] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEYKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QMIVFHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6S or .R6S2 or .R6S3 or :3R6S;style chemicals stick;color identity;select .B:853 or .B:855 or .B:856 or .B:857 or .B:858 or .B:859 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:939 or .B:976 or .B:980 or .B:981 or .B:983 or .B:993 or .B:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.333
LEU855
3.429
GLY856
3.684
LYS857
3.556
GLY858
3.368
ASN859
3.813
VAL863
3.542
ALA880
3.569
LYS882
4.915
VAL911
4.324
MET929
3.639
GLU930
3.213
TYR931
3.523
|
|||||
| Ligand Name: 2-{5-[(2-{[3,5-Difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with PN3-115 | PDB:6VNI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R61 or .R612 or .R613 or :3R61;style chemicals stick;color identity;select .B:853 or .B:855 or .B:856 or .B:857 or .B:858 or .B:859 or .B:861 or .B:862 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:939 or .B:980 or .B:981 or .B:983 or .B:993 or .B:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.216
LEU855
3.061
GLY856
3.146
LYS857
3.783
GLY858
3.125
ASN859
4.660
GLY861
3.978
SER862
4.855
VAL863
3.476
ALA880
3.597
LYS882
4.783
VAL911
3.903
MET929
3.730
|
|||||
| Ligand Name: (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with BL2-084 | PDB:6VNB | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6P or .R6P2 or .R6P3 or :3R6P;style chemicals stick;color identity;select .B:853 or .B:855 or .B:856 or .B:857 or .B:858 or .B:861 or .B:862 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:943 or .B:980 or .B:981 or .B:982 or .B:983 or .B:993 or .B:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.637
LEU855
3.639
GLY856
3.500
LYS857
4.154
GLY858
3.697
GLY861
4.204
SER862
4.290
VAL863
3.621
ALA880
3.346
LYS882
4.091
VAL911
3.992
MET929
3.524
GLU930
2.930
|
|||||
| Ligand Name: 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with SY5-103 | PDB:6VNM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R5Y or .R5Y2 or .R5Y3 or :3R5Y;style chemicals stick;color identity;select .B:853 or .B:855 or .B:856 or .B:857 or .B:858 or .B:863 or .B:880 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:980 or .B:981 or .B:982 or .B:983 or .B:993 or .B:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.750
LEU855
3.602
GLY856
3.686
LYS857
4.906
GLY858
4.763
VAL863
3.517
ALA880
3.339
VAL911
3.866
MET929
3.643
GLU930
2.912
TYR931
3.529
|
|||||
| Ligand Name: 4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with SG3-179 | PDB:6VNL | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W2 or .5W22 or .5W23 or :35W2;style chemicals stick;color identity;select .D:855 or .D:856 or .D:857 or .D:858 or .D:859 or .D:863 or .D:880 or .D:882 or .D:911 or .D:929 or .D:930 or .D:931 or .D:932 or .D:933 or .D:934 or .D:935 or .D:936 or .D:939 or .D:980 or .D:981 or .D:983 or .D:993 or .D:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
2.829
GLY856
3.431
LYS857
3.867
GLY858
3.601
ASN859
4.220
VAL863
3.716
ALA880
3.626
LYS882
4.448
VAL911
4.236
MET929
3.727
GLU930
3.228
TYR931
3.777
|
|||||
| Ligand Name: N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with PN2-123 | PDB:6VNH | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XZS or .XZS2 or .XZS3 or :3XZS;style chemicals stick;color identity;select .B:853 or .B:854 or .B:855 or .B:856 or .B:857 or .B:858 or .B:859 or .B:861 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:939 or .B:980 or .B:981 or .B:983 or .B:993 or .B:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.633
GLN854
4.993
LEU855
3.228
GLY856
3.354
LYS857
4.223
GLY858
3.646
ASN859
4.545
GLY861
4.952
VAL863
3.528
ALA880
3.503
LYS882
4.442
VAL911
4.290
MET929
3.606
|
|||||
| Ligand Name: N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with PN2-118 | PDB:6VNG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6M or .R6M2 or .R6M3 or :3R6M;style chemicals stick;color identity;select .B:853 or .B:854 or .B:855 or .B:856 or .B:857 or .B:858 or .B:859 or .B:863 or .B:880 or .B:882 or .B:911 or .B:929 or .B:930 or .B:931 or .B:932 or .B:933 or .B:934 or .B:935 or .B:936 or .B:980 or .B:981 or .B:983 or .B:993 or .B:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.645
GLN854
4.872
LEU855
3.315
GLY856
3.218
LYS857
3.649
GLY858
3.396
ASN859
4.290
VAL863
3.552
ALA880
3.488
LYS882
4.264
VAL911
4.162
MET929
3.599
|
|||||
| Ligand Name: S-Ruxolitinib | Ligand Info | |||||
| Structure Description | JAK2 JH1 in complex with BL2-110 | PDB:6VSN | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEYKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RG4 or .RG42 or .RG43 or :3RG4;style chemicals stick;color identity;select .D:855 or .D:856 or .D:857 or .D:858 or .D:861 or .D:862 or .D:863 or .D:880 or .D:882 or .D:911 or .D:929 or .D:930 or .D:931 or .D:932 or .D:980 or .D:981 or .D:982 or .D:983 or .D:993 or .D:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.309
GLY856
3.453
LYS857
4.273
GLY858
3.554
GLY861
4.670
SER862
4.616
VAL863
3.470
ALA880
3.243
LYS882
4.257
VAL911
3.806
|
|||||
| Ligand Name: {(3r,4r)-4-Methyl-3-[methyl(7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]piperidin-1-Yl}[(3r)-3-(Phenylsulfonyl)pyrrolidin-1-Yl]methanone | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | PDB:5TQ7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSAGNL925 KLIMEYLPYG935 SLRDYLQKHK945 ERIDHIKLLQ 955 YTSQICKGME965 YLGTKRYIHR975 DLATRNILVE985 NENRVKIGDF995 GLTKVLPQDK 1005 EKVESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI1051 EKSKSPPAEF 1061 MRMIGSIVTH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN1107 NNVNQRPSFR 1117 DLALRVDQVR1127 DNMAG
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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 .7GT or .7GT2 or .7GT3 or :37GT;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:860 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:884 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.665
GLY856
3.546
LYS857
3.046
GLY858
2.965
ASN859
4.324
PHE860
3.916
GLY861
3.581
SER862
3.152
VAL863
3.636
ALA880
3.412
LYS882
3.914
LEU884
4.742
VAL911
4.117
|
|||||
| Ligand Name: 4-[3-(1h-Benzimidazol-2-Yl)-1h-Indazol-6-Yl]-3-Ethylphenol | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin | PDB:5TQ3 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [12] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NQSIVTHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM1100 IMTECWNNNV 1110 NQRPSFRDLA1120 LRVDQVRDNM1130 AG
|
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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 .7GZ or .7GZ2 or .7GZ3 or :37GZ;style chemicals stick;color identity;select .A:855 or .A:863 or .A:880 or .A:881 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.562
VAL863
4.145
ALA880
3.317
VAL881
4.139
LYS882
3.750
GLU898
2.568
LEU902
2.953
VAL911
3.967
LEU927
3.646
MET929
3.568
GLU930
2.689
|
|||||
| Ligand Name: 1-(Cyclohexylamino)-7-(1-Methyl-1h-Pyrazol-4-Yl)-5h-Pyrido[4,3-B]indole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor | PDB:3RVG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEKVSP1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL1047 FTYIEKSKSP 1057 PAEFMRMIGN1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN 1107 NNVNQRPSFR1117 DLALRVDQIR1127 DNMAG
|
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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 .17P or .17P2 or .17P3 or :317P;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.114
LEU855
3.622
GLY856
3.860
LYS857
3.814
GLY858
3.849
VAL863
4.175
ALA880
3.372
VAL911
3.732
MET929
4.407
GLU930
2.786
TYR931
2.666
|
|||||
| 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 | JAK2 kinase (JH1 domain) in complex with compound 30 | PDB:4E4M | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [28] |
| PDB Sequence |
AFEDRDPTQF
844 EERHLKFLQQ854 LGKGNFGSVE864 MCRYDPLQDN874 TGEVVAVKKL884 QHSTEEHLRD 894 FEREIEILKS904 LQHDNIVKYK914 GVCYSAGRRN924 LKLIMEYLPY934 GSLRDYLQKH 944 KERIDHIKLL954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD 994 FGLTKVLPQD1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE 1046 LFTYIEKSKS1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD 1096 EIYMIMTECW1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAG
|
|||||
|
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:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.637
GLY856
3.623
LYS857
3.319
GLY858
3.595
ASN859
4.998
VAL863
3.445
ALA880
3.365
VAL911
4.771
MET929
3.957
GLU930
3.218
|
|||||
| Ligand Name: 2,6-Dichloro-N-(2-Oxo-2,5-Dihydropyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | PDB:4GFM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [29] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QMIVFHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X2 or .0X22 or .0X23 or :30X2;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,6-Dichloro-N-{2-[(Cyclopropylcarbonyl)amino]pyridin-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE | PDB:4GMY | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [29] |
| PDB Sequence |
SGAFEDRDPT
842 QFEERHLKFL852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL 892 RDFEREIEIL902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ 942 KHKERIDHIK952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI 992 GDFGLTKVLP1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL 1044 YELFTYIEKS1054 KSPPAEFMRM1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC 1094 PDEIYMIMTE1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0X5 or .0X52 or .0X53 or :30X5;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 | PDB:4F09 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [30] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL1044 YELFTYIEKS 1054 KSPPAEFMRM1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC1094 PDEIYMIMTE 1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMAG
|
|||||
|
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:855 or .A:856 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 | PDB:4F08 | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | No | [30] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL1044 YELFTYIEKS 1054 KSPPAEFMRM1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC1094 PDEIYMIMTE 1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RS or .1RS2 or .1RS3 or :31RS;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-(4-Methylsulfonylphenyl)-N-(4-Morpholin-4-Ylphenyl)-[1,2,4]triazolo[1,5-A]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Triazolopyridine-based Inhibitor of Janus Kinase 2 | PDB:4AQC | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88A or .88A2 or .88A3 or :388A;style chemicals stick;color identity;select .A:853 or .A:854 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.835
GLN854
4.738
LEU855
3.756
GLY856
3.224
LYS857
3.412
GLY858
3.250
GLY861
4.878
VAL863
3.775
ALA880
3.350
VAL911
3.773
MET929
3.747
GLU930
2.990
TYR931
3.551
|
|||||
| Ligand Name: 2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone | Ligand Info | |||||
| Structure Description | Structure of Janus kinase 2 with a pyrrolotriazine inhibitor | PDB:3Q32 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [32] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QMIVFHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNMA1131 G
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J2I or .J2I2 or .J2I3 or :3J2I;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.152
GLY856
3.567
LYS857
3.120
GLY858
4.060
GLY861
3.623
SER862
3.601
VAL863
3.058
ALA880
3.265
LYS882
3.565
VAL911
4.243
MET929
3.763
GLU930
2.884
|
|||||
| 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 | JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | PDB:4IVA | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [33] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEKVKE1012 PGESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 MIVFHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMAG1132
|
|||||
|
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:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(4-Methoxyphenyl)-N-[4-(4-Methylpiperazin-1-Yl)phenyl][1,2,4]triazolo[1,5-A]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) in complex with compound 9 | PDB:4JIA | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [34] |
| PDB Sequence |
SGAFEDRDPT
842 QFEERHLKFL852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL 892 RDFEREIEIL902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ 942 KHKERIDHIK952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI 992 GDFGLTKVLP1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL 1044 YELFTYIEKS1054 KSPPAEFMRM1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC 1094 PDEIYMIMTE1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1K3 or .1K32 or .1K33 or :31K3;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:939 or .A:943 or .A:983; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) in complex with compound 8 | PDB:4HGE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [35] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15V or .15V2 or .15V3 or :315V;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.382
GLY856
3.702
LYS857
3.616
GLY858
3.388
GLY861
4.044
SER862
4.594
VAL863
3.337
ALA880
3.335
LYS882
4.876
VAL911
4.029
MET929
3.637
|
|||||
| Ligand Name: N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) in complex with TG101209 | PDB:4JI9 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [34] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M3 or .1M32 or .1M33 or :31M3;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.692
LEU855
3.544
GLY856
3.452
LYS857
3.617
GLY858
3.576
ASN859
4.580
GLY861
4.289
SER862
4.575
VAL863
3.963
ALA880
3.217
LYS882
3.893
VAL911
3.820
MET929
3.718
GLU930
3.066
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | PDB:4D1S | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [36] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSAGR922 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVSPIF1019 WYAPESLTES1029 KFSVASDVWS1039 FGVVLYELFT1049 YIESKSPPAE 1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM1100 IMTECWNNNV 1110 NQRPSFRDLA1120 LRVDQIRDNM1130
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJG or .BJG2 or .BJG3 or :3BJG;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:898 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:981 or .A:983 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.391
GLY856
3.737
LYS857
3.447
GLY858
3.320
GLY861
3.467
SER862
3.899
VAL863
3.646
ALA880
3.559
LYS882
3.165
GLU898
4.777
VAL911
4.410
MET929
4.027
GLU930
3.187
|
|||||
| Ligand Name: 2-[3-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of JAK2 with Compound 11 | PDB:6X8E | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [37] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSRRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKSPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY1050 IEKSKSPPAE 1060 FMRMIIVTHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN1108 NVNQRPSFRD 1118 LALRVDQIRD1128 NM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UWP or .UWP2 or .UWP3 or :3UWP;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
2.799
GLY856
3.380
LYS857
3.423
GLY858
3.232
GLY861
3.376
SER862
3.358
VAL863
2.978
ALA880
3.336
LYS882
3.133
VAL911
3.835
MET929
3.664
GLU930
2.711
|
|||||
| Ligand Name: 5-(2-Aminopyrimidin-4-Yl)-2-(5-Chloro-2-Methylphenyl)-1h-Pyrrole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | PDB:4D0W | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [36] |
| PDB Sequence |
RDPTQFEERH
848 LKFLQQLGKG858 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QMIVFHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VVQ or .VVQ2 or .VVQ3 or :3VVQ;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.345
GLY856
3.577
LYS857
3.895
GLY858
3.517
GLY861
3.405
SER862
3.928
VAL863
3.486
ALA880
3.370
LYS882
4.507
VAL911
4.044
MET929
4.485
|
|||||
| Ligand Name: 5-(2-Aminopyrimidin-4-Yl)-2-[2-Chloro-5-(Trifluoromethyl)phenyl]-1h-Pyrrole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | PDB:4D0X | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [36] |
| PDB Sequence |
RDPTQFEERH
848 LKFLQQLGKG858 NFGSVEMCRY868 DPLQDNTGEV878 VAVKKLQHST888 EEHLRDFERE 898 IEILKSLQHD908 NIVKYKGVCY918 SAGRRNLKLI928 MEYLPYGSLR938 DYLQKHKERI 948 DHIKLLQYTS958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT 998 KVLPQDKEKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .953 or .9532 or .9533 or :3953;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.174
GLY856
3.274
LYS857
3.343
GLY858
2.961
ASN859
4.847
GLY861
3.494
SER862
3.467
VAL863
3.500
ALA880
3.286
LYS882
3.731
VAL911
4.017
MET929
4.004
|
|||||
| Ligand Name: N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide | Ligand Info | |||||
| Structure Description | Aminoalkylpyrimidine Inhibitor Complexes with JAK2 | PDB:4BBE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [38] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRNLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEYYKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3O4 or .3O42 or .3O43 or :33O4;style chemicals stick;color identity;select .A:855 or .A:860 or .A:863 or .A:880 or .A:882 or .A:898 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:939 or .A:983 or .A:994 or .A:995; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | PDB:4E6Q | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [28] |
| PDB Sequence |
AFEDRDPTQF
844 EERHLKFLRQ854 LGKGNFGSVE864 MCRYDPLQDN874 TGEVVAVKKL884 QHSTEEHLRD 894 FEREIEILKS904 LQHDNIVKYK914 GVCYSAGRRN924 LKLIMEFLPY934 GSLREYLQKH 944 KERIDHIKLL954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD 994 FGLTKVLPQD1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE 1046 LFTYIEKSKS1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD 1096 EIYMIMTECW1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NV or .0NV2 or .0NV3 or :30NV;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.933
GLY856
3.797
LYS857
3.476
GLY858
3.269
GLY861
3.724
SER862
3.971
VAL863
3.668
ALA880
3.262
LYS882
3.818
VAL911
4.145
MET929
3.998
|
|||||
| Ligand Name: 1-(5-Chloro-2-Methylphenyl)-4-(Pyrrolo[2,1-F][1,2,4]triazin-4-Yl)-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders | PDB:5AEP | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [39] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 RNLKLIMEYL932 PYGSLRDYLQ942 KHKERIDHIK 952 LLQYTSQICK962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP 1002 QDKEKVKEPG1014 ESPIFWYAPE1024 SLTESKFSVA1034 SDVWSFGVVL1044 YELFTYIEKS 1054 KSPPAEFMRM1064 IGNDKQGQMI1074 VFHLIELLKN1084 NGRLPRPDGC1094 PDEIYMIMTE 1104 CWNNNVNQRP1114 SFRDLALRVD1124 QIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QUP or .QUP2 or .QUP3 or :3QUP;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.189
GLY856
3.460
LYS857
3.613
GLY858
3.571
GLY861
3.255
SER862
3.549
VAL863
3.393
ALA880
3.228
LYS882
4.635
VAL911
3.876
MET929
3.646
|
|||||
| Ligand Name: (2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Aminoalkylpyrimidine Inhibitor Complexes with JAK2 | PDB:4BBF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [38] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRNLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEYYKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O19 or .O192 or .O193 or :3O19;style chemicals stick;color identity;select .A:854 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN854
4.756
LEU855
3.343
GLY856
3.931
LYS857
3.733
GLY858
3.490
GLY861
3.299
SER862
3.960
VAL863
3.338
ALA880
3.533
LYS882
4.091
VAL911
4.132
MET929
3.929
GLU930
3.151
|
|||||
| Ligand Name: 3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile | Ligand Info | |||||
| Structure Description | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | PDB:4E6D | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [28] |
| PDB Sequence |
DPTQFEERHL
849 KFLRQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYN924 LKLIMEFLPY934 GSLREYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NU or .0NU2 or .0NU3 or :30NU;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.215
GLY856
2.861
LYS857
3.100
GLY858
3.516
GLY861
3.142
SER862
3.374
VAL863
2.970
ALA880
3.273
LYS882
3.633
VAL911
3.537
MET929
2.820
GLU930
1.766
|
|||||
| Ligand Name: 6-(2-Ethyl-4-Hydroxyphenyl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | PDB:5TQ4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEKVKE1012 PGESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 SIVTHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMAG1132
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7GY or .7GY2 or .7GY3 or :37GY;style chemicals stick;color identity;select .A:855 or .A:863 or .A:880 or .A:881 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-Ethyl-4-Hydroxyphenyl)-N-(6-Methylpyridin-3-Yl)-1h-Indazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | PDB:5TQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEYYKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQSIVTHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
|
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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 .7GX or .7GX2 or .7GX3 or :37GX;style chemicals stick;color identity;select .A:855 or .A:863 or .A:880 or .A:881 or .A:882 or .A:898 or .A:902 or .A:911 or .A:927 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:983 or .A:993 or .A:994 or .A:995 or .A:996; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.741
VAL863
3.842
ALA880
3.544
VAL881
4.467
LYS882
3.986
GLU898
2.453
LEU902
3.435
VAL911
4.026
LEU927
3.779
MET929
3.624
GLU930
2.662
|
|||||
| Ligand Name: 4-Amino-N-Methyl-2-[4-(Morpholin-4-Yl)phenyl]thieno[3,2-C]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of jak2 with thienopyridine 8 | PDB:3TJC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [40] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMAG
|
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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 .0TP or .0TP2 or .0TP3 or :30TP;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:976 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.327
GLY856
3.666
LYS857
3.902
GLY858
3.597
ASN859
4.436
VAL863
3.674
ALA880
3.797
VAL911
4.058
MET929
4.844
GLU930
3.197
TYR931
3.214
|
|||||
| Ligand Name: N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-7-Methyl-N4-(1-Methylimidazol-4-Yl)thieno[3,2-D]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Inhibitors of Jak2 Kinase domain | PDB:4C61 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [41] |
| PDB Sequence |
FEERHLKFLQ
853 QLGGSVEMCR867 YDPLQDNTGE877 VVAVKKLQHS887 TEEHLRDFER897 EIEILKSLQH 907 DNIVKYKGVC917 YNLKLIMEYL932 PYGSLRDYLQ942 AHAERIDHIK952 LLQYTSQICK 962 GMEYLGTKRY972 IHRDLATRNI982 LVENENRVKI992 GDFGLTKVLP1002 QDKEKVESPI 1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP1058 AEFMRMIGND 1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN1108 NVNQRPSFRD 1118 LALRVDQIRD1128 QM
|
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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 .LMM or .LMM2 or .LMM3 or :3LMM;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.561
GLY856
4.164
VAL863
3.873
ALA880
3.305
VAL911
4.205
MET929
3.690
GLU930
2.980
TYR931
3.586
LEU932
2.956
PRO933
3.737
|
|||||
| Ligand Name: 5-Fluoro-4-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethoxy]-N-(5-Methyl-1h-Pyrazol-3-Yl)-6-Morpholino-Pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Inhibitors of Jak2 Kinase domain | PDB:3ZMM | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [42] |
| PDB Sequence |
FEERHLKFLQ
853 QLGGSVEMCR867 YDPLQDNTGE877 VVAVKKLQHS887 TEEHLRDFER897 EIEILKSLQH 907 DNIVKYKGVC917 YRNLKLIMEY931 LPYGSLRDYL941 QAHAERIDHI951 KLLQYTSQIC 961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL1001 PQDKEKVESP 1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL1047 FTYIEKSKSP1057 PAEFMRMIGN 1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN1107 NNVNQRPSFR 1117 DLALRVDQIR1127 DQM
|
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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 .F9J or .F9J2 or .F9J3 or :3F9J;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:863 or .A:865 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.430
LEU855
3.487
GLY856
3.747
VAL863
3.935
MET865
4.468
ALA880
3.433
VAL911
4.348
MET929
3.565
GLU930
2.961
TYR931
3.255
LEU932
2.887
|
|||||
| Ligand Name: N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-N4-(1-Methylimidazol-4-Yl)-6-Morpholino-1,3,5-Triazine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Inhibitors of Jak2 Kinase domain | PDB:4C62 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [41] |
| PDB Sequence |
FEERHLKFLQ
853 QLGGSVEMCR867 YDPLQDNTGE877 VVAVKKLQHS887 TEEHLRDFER897 EIEILKSLQH 907 DNIVKYKGVC917 YRNLKLIMEY931 LPYGSLRDYL941 QAHAERIDHI951 KLLQYTSQIC 961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL1001 PQDKEKVESP 1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL1047 FTYIEKSKSP1057 PAEFMRMIGN 1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN1107 NNVNQRPSFR 1117 DLALRVDQIR1127 DQM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XWW or .XWW2 or .XWW3 or :3XWW;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:863 or .A:865 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.866
LEU855
3.487
GLY856
3.815
VAL863
3.816
MET865
5.000
ALA880
3.451
VAL911
4.264
MET929
3.584
GLU930
3.041
TYR931
3.231
LEU932
2.779
|
|||||
| Ligand Name: 4-Amino-2-[4-(Tert-Butylsulfamoyl)phenyl]-N-Methylthieno[3,2-C]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | co-crystal structure of Jak2 with thienopyridine 19 | PDB:3TJD | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [40] |
| PDB Sequence |
QFEERHLKFL
852 QQLGKGNFGS862 VEMCRYDPLQ872 DNTGEVVAVK882 KLQHSTEEHL892 RDFEREIEIL 902 KSLQHDNIVK912 YKGVCYSNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGND1068 KQGQMIVFHL1078 IELLKNNGRL1088 PRPDGCPDEI1098 YMIMTECWNN 1108 NVNQRPSFRD1118 LALRVDQIRD1128 NMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6TP or .6TP2 or .6TP3 or :36TP;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:976 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.084
GLY856
3.906
LYS857
3.227
GLY858
4.168
GLY861
3.803
SER862
3.969
VAL863
3.243
ALA880
3.461
LYS882
4.488
VAL911
4.285
MET929
4.791
GLU930
3.159
|
|||||
| Ligand Name: {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | Ligand Info | |||||
| Structure Description | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114. | PDB:7LL4 | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [14] |
| PDB Sequence |
AFARDPTQFE
845 ERHLKFLQQL855 GKGNFGSVEM865 CRYDPLQDNT875 GEVVAVKKLQ885 HSTEEHLRDF 895 EREIEILKSL905 QHDNIVKYKG915 VCYSAGRRNL925 KLIMEYLPYG935 SLRDYLQKHK 945 ERIDHIKLLQ955 YTSQICKGME965 YLGTKRYIHR975 DLATRNILVE985 NENRVKIGDF 995 GLTKVLPQDK1005 EYKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE 1046 LFTYIEKSKS1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD 1096 EIYMIMTECW1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNMAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y5D or .Y5D2 or .Y5D3 or :3Y5D;style chemicals stick;color identity;select .A:854 or .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:860 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN854
4.788
LEU855
2.462
GLY856
2.431
LYS857
2.890
GLY858
2.552
ASN859
4.503
PHE860
4.141
GLY861
2.864
SER862
2.684
VAL863
2.274
ALA880
2.939
LYS882
2.600
VAL911
2.457
MET929
2.576
GLU930
1.841
|
|||||
| Ligand Name: [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile | Ligand Info | |||||
| Structure Description | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059 | PDB:7REE | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [43] |
| PDB Sequence |
AFARDPTQFE
845 ERHLKFLQQL855 GKGNFGSVEM865 CRYDPLQDGE877 VVAVKKLQHS887 TEEHLRDFER 897 EIEILKSLQH907 DNIVKYKGVC917 YSAGRRNLKL927 IMEYLPYGSL937 RDYLQKHKER 947 IDHIKLLQYT957 SQICKGMEYL967 GTKRYIHRDL977 ATRNILVENE987 NRVKIGDFGL 997 TKVLPQDKEY1008 KVKEPSPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LY or .4LY2 or .4LY3 or :34LY;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.252
GLY856
3.198
LYS857
3.192
GLY858
3.624
GLY861
3.617
SER862
3.478
VAL863
3.535
ALA880
3.333
LYS882
3.568
VAL911
3.810
MET929
3.576
GLU930
2.800
|
|||||
| Ligand Name: N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N-(2,2,2-Trifluoroethyl)-L-Alaninamide | Ligand Info | |||||
| Structure Description | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | PDB:4YTF | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [7] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSRRNL925 KLIMEYLPYG935 SLRDYLQKHK945 ERIDHIKLLQ 955 YTSQICKGME965 YLGTKRYIHR975 DLATRNILVE985 NENRVKIGDF995 GLTKVLPQDK 1005 EKVKEPGESP1017 IFWYAPESLT1027 ESKFSVASDV1037 WSFGVVLYEL1047 FTYIEKSKSP 1057 PAEFMRMIGN1067 DKQGQMIVFH1077 LIELLKNNGR1087 LPRPDGCPDE1097 IYMIMTECWN 1107 NNVNQRPSFR1117 DLALRVDQIR1127 DNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4HZ or .4HZ2 or .4HZ3 or :34HZ;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:982 or .A:983 or .A:992 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.157
GLY856
3.566
LYS857
3.839
GLY858
3.960
VAL863
3.666
ALA880
3.509
VAL911
4.449
MET929
3.489
GLU930
3.251
TYR931
3.402
LEU932
2.757
|
|||||
| Ligand Name: N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-2-Methyl-N-(2,2,2-Trifluoroethyl)-D-Alaninamide | Ligand Info | |||||
| Structure Description | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | PDB:4YTH | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [7] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .467 or .4672 or .4673 or :3467;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~3~-Phenyl-1-[6-(Phenylamino)pyrimidin-4-Yl]-1h-1,2,4-Triazole-3,5-Diamine | Ligand Info | |||||
| Structure Description | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease | PDB:4YTC | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [7] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGGSV863 EMCRYDPLQD873 NTGEVVAVKK883 LQHSTEEHLR893 DFEREIEILK 903 SLQHDNIVKY913 KGVCYSARRN924 LKLIMEYLPY934 GSLRDYLQKH944 KERIDHIKLL 954 QYTSQICKGM964 EYLGTKRYIH974 RDLATRNILV984 ENENRVKIGD994 FGLTKVLPQD 1004 KEKVKEPGES1016 PIFWYAPESL1026 TESKFSVASD1036 VWSFGVVLYE1046 LFTYIEKSKS 1056 PPAEFMRMIG1066 NDKQGQMIVF1076 HLIELLKNNG1086 RLPRPDGCPD1096 EIYMIMTECW 1106 NNNVNQRPSF1116 RDLALRVDQI1126 RDNM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4HW or .4HW2 or .4HW3 or :34HW;style chemicals stick;color identity;select .A:855 or .A:856 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine | Ligand Info | |||||
| Structure Description | Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | PDB:3KRR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [44] |
| PDB Sequence |
SDPTQFEERH
848 LKFLQQLGKG858 NFGSVEMCRY868 DPLQDNTGEV878 VAVKKLQHST888 EEHLRDFERE 898 IEILKSLQHD908 NIVKYKGVCY918 SAGRRNLKLI928 MEYLPYGSLR938 DYLQKHKERI 948 DHIKLLQYTS958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT 998 KVLPQDKEKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQX or .DQX2 or .DQX3 or :3DQX;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.876
LEU855
3.384
GLY856
3.150
LYS857
3.735
GLY858
3.397
ASN859
4.400
GLY861
3.830
SER862
4.580
VAL863
3.707
ALA880
3.333
LYS882
3.937
VAL911
3.916
MET929
3.671
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(1H-indazol-4-yl)methanesulfonamide | Ligand Info | |||||
| Structure Description | Fragment-based discovery of 6-arylindazole JAK inhibitors | PDB:5L3A | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [45] |
| PDB Sequence |
PTQFEERHLK
850 FLQQLGKGNF860 GSVEMCRYDP870 LQDNTGEVVA880 VKKLQHSTEE890 HLRDFEREIE 900 ILKSLQHDNI910 VKYKGVCYSA920 GRRNLKLIME930 YLPYGSLRDY940 LQKHKERIDH 950 IKLLQYTSQI960 CKGMEYLGTK970 RYIHRDLATR980 NILVENENRV990 KIGDFGLTKV 1000 LPQDKEFFKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6DP or .6DP2 or .6DP3 or :36DP;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:980 or .A:983; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor | PDB:3LPB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [46] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYNLK926 LIMEYLPYGS936 LRDYLQKHKE946 RIDHIKLLQY 956 TSQICKGMEY966 LGTKRYIHRD976 LATRNILVEN986 ENRVKIGDFG996 LTKVLPQDKE 1006 KVKEPGESPI1018 FWYAPESLTE1028 SKFSVASDVW1038 SFGVVLYELF1048 TYIEKSKSPP 1058 AEFMRMIGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT1103 ECWNNNVNQR 1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVB or .NVB2 or .NVB3 or :3NVB;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:861 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
4.064
LEU855
3.231
GLY856
3.452
LYS857
3.352
GLY858
3.464
GLY861
4.541
VAL863
3.549
ALA880
3.418
VAL911
3.801
MET929
3.710
GLU930
3.126
TYR931
3.244
|
|||||
| Ligand Name: {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | Ligand Info | |||||
| Structure Description | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150. | PDB:7LL5 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [47] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEYKVKE1012 PGESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 MIVFHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMAG1132
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y5G or .Y5G2 or .Y5G3 or :3Y5G;style chemicals stick;color identity;select .A:854 or .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:860 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:943 or .A:980 or .A:981 or .A:982 or .A:983 or .A:993 or .A:994 or .A:996; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN854
4.590
LEU855
2.492
GLY856
2.396
LYS857
2.776
GLY858
2.589
ASN859
4.663
PHE860
4.219
GLY861
2.363
SER862
2.550
VAL863
2.312
ALA880
2.973
LYS882
2.757
VAL911
2.422
MET929
2.579
GLU930
1.857
|
|||||
| Ligand Name: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Fragment based discovery of JAK-2 inhibitors | PDB:3E64 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [16] |
| PDB Sequence |
RDPTQFEERH
848 LKFLQQLGKG858 NFGSVEMCRY868 DPLQDNTGEV878 VAVKKLQHST888 EEHLRDFERE 898 IEILKSLQHD908 NIVKYKGVCY918 SAGRRNLKLI928 MEYLPYGSLR938 DYLQKHKERI 948 DHIKLLQYTS958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT 998 KVLPQDKEKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5B3 or .5B32 or .5B33 or :35B3;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:859 or .A:861 or .A:862 or .A:863 or .A:880 or .A:882 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU855
3.738
GLY856
3.873
LYS857
3.990
GLY858
3.804
ASN859
4.374
GLY861
3.618
SER862
3.746
VAL863
3.635
ALA880
3.350
LYS882
4.319
VAL911
4.248
|
|||||
| Ligand Name: 5-bromo-1H-indazol-3-amine | Ligand Info | |||||
| Structure Description | Fragment based discovery of JAK-2 inhibitors | PDB:3E62 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [16] |
| PDB Sequence |
RDPTQFEERH
848 LKFLQQLGKG858 NFGSVEMCRY868 DPLQDNTGEV878 VAVKKLQHST888 EEHLRDFERE 898 IEILKSLQHD908 NIVKYKGVCY918 SAGRRNLKLI928 MEYLPYGSLR938 DYLQKHKERI 948 DHIKLLQYTS958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT 998 KVLPQDKEKV1010 KEPGESPIFW1020 YAPESLTESK1030 FSVASDVWSF1040 GVVLYELFTY 1050 IEKSKSPPAE1060 FMRMIGNDKQ1070 GQMIVFHLIE1080 LLKNNGRLPR1090 PDGCPDEIYM 1100 IMTECWNNNV1110 NQRPSFRDLA1120 LRVDQIRDNM1130 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5B1 or .5B12 or .5B13 or :35B1;style chemicals stick;color identity;select .A:855 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:983 or .A:993 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one | Ligand Info | |||||
| Structure Description | Crystal structure of JAK2 kinase domain in complex with compound 30 | PDB:7UYW | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [48] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEKVKEP1013 GESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OV0 or .OV02 or .OV03 or :3OV0;style chemicals stick;color identity;select .A:853 or .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:933 or .A:934 or .A:935 or .A:936 or .A:939 or .A:980 or .A:981 or .A:983 or .A:993 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN853
3.351
LEU855
3.546
GLY856
3.211
LYS857
3.643
GLY858
4.218
VAL863
3.675
ALA880
3.237
VAL911
4.308
MET929
3.951
GLU930
3.083
TYR931
3.545
|
|||||
| Ligand Name: 5-Phenyl-2-Ureidothiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with IKK-2 Inhibitor VI | PDB:5UT3 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [8] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IK1 or .IK12 or .IK13 or :3IK1;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:680; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with 63552444 | PDB:6BS0 | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | Yes | [49] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4V or .E4V2 or .E4V3 or :3E4V;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:680; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-({4-Amino-6-[3-(Hydroxymethyl)-1h-Pyrazol-1-Yl]pyrimidin-2-Yl}amino)benzonitrile | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with a diaminopyrimidine | PDB:5UT6 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [11] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8MY or .8MY2 or .8MY3 or :38MY;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK179 | PDB:6OBF | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [50] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M4G or .M4G2 or .M4G3 or :3M4G;style chemicals stick;color identity;select .A:551 or .A:553 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:673 or .A:677 or .A:678 or .A:680 or .A:698 or .A:715; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.933
GLN553
4.671
GLY554
3.623
THR555
2.837
THR557
4.540
ILE559
3.639
LEU579
3.374
LYS581
2.691
VAL610
4.341
GLN626
2.946
GLU627
2.912
PHE628
3.549
|
|||||
| Ligand Name: 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with diaminopyrimidine JAK040 | PDB:6M9H | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | Yes | [51] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J9D or .J9D2 or .J9D3 or :3J9D;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-N-(4-fluorophenyl)-6-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK020 | PDB:7JYQ | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | Yes | [52] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VPJ or .VPJ2 or .VPJ3 or :3VPJ;style chemicals stick;color identity;select .A:551 or .A:552 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:677 or .A:680; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK170 | PDB:6OBB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [50] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M3Y or .M3Y2 or .M3Y3 or :3M3Y;style chemicals stick;color identity;select .A:551 or .A:553 or .A:554 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:677 or .A:678 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.796
GLN553
4.562
GLY554
4.727
ILE559
3.714
LEU579
3.345
LYS581
2.852
VAL610
4.483
GLN626
3.081
GLU627
2.984
PHE628
3.626
|
|||||
| Ligand Name: 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK146 | PDB:6OAV | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [50] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M3A or .M3A2 or .M3A3 or :3M3A;style chemicals stick;color identity;select .A:551 or .A:553 or .A:554 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:680 or .A:698; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (7s)-2-[(3,5-Difluoro-4-Hydroxyphenyl)amino]-5,7-Dimethyl-8-(3-Methylbutyl)-7,8-Dihydropteridin-6(5h)-One | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with BI-D1870 | PDB:5UT1 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [8] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DZ or .7DZ2 or .7DZ3 or :37DZ;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:680 or .A:698 or .A:699; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one | Ligand Info | |||||
| Structure Description | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | PDB:6TPD | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [53] |
| PDB Sequence |
TQFEERHLKF
851 LQQLGKGNFG861 SVEMCRYDPL871 QDNTGEVVAV881 KKLQHSTEEH891 LRDFEREIEI 901 LKSLQHDNIV911 KYKGVCYSAG921 RRNLKLIMEY931 LPYGSLRDYL941 QKHKERIDHI 951 KLLQYTSQIC961 KGMEYLGTKR971 YIHRDLATRN981 ILVENENRVK991 IGDFGLTKVL 1001 PQDKEFFKVK1011 EPGESPIFWY1021 APESLTESKF1031 SVASDVWSFG1041 VVLYELFTYI 1051 EKSKSPPAEF1061 MRMIGNDKQG1071 QSIVTHLIEL1081 LKNNGRLPRP1091 DGCPDEIYMI 1101 MTECWNNNVN1111 QRPSFRDLAL1121 RVDQIRDNM
|
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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 .QZ8 or .QZ82 or .QZ83 or :3QZ8;style chemicals stick;color identity;select .A:855 or .A:856 or .A:857 or .A:858 or .A:863 or .A:880 or .A:911 or .A:929 or .A:930 or .A:931 or .A:932 or .A:935 or .A:936 or .A:983; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK067 | PDB:6XJK | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [54] |
| PDB Sequence |
KIRNEDLIFN
548 ESLGQGTFTK558 IFKGVRREVG568 DYGQLHETEV578 LLKVLDKAHR588 NYSESFFEAA 598 SMMSKLSHKH608 LVLNYGVCVC618 GDENILVQEF628 VKFGSLDTYL638 KKNKNCINIL 648 WKLEVAKQLA658 AAMHFLEENT668 LIHGNVCAKN678 ILLIREEDNP692 PFIKLSDPGI 702 SITVLPKDIL712 QERIPWVPPE722 CIENPKNLNL732 ATDKWSFGTT742 LWEICSGGDK 752 PLSALDSQRK762 LQFYEDRHQL772 PAPKAAELAN782 LINNCMDYEP792 DHRPSFRAII 802 RDLNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V4D or .V4D2 or .V4D3 or :3V4D;style chemicals stick;color identity;select .A:551 or .A:554 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:680 or .A:698; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK190 | PDB:6OCC | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [50] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDNY590 SESFFEAASM 600 MSKLSHKHLV610 LNYGVCVCGD620 ENILVQEFVK630 FGSLDTYLKK640 NKNCINILWK 650 LEVAKQLAAA660 MHFLEENTLI670 HGNVCAKNIL680 LIREEDRKTG690 NPPFIKLSDP 700 GISITVLPKD710 ILQERIPWVP720 PECIENPKNL730 NLATDKWSFG740 TTLWEICSGG 750 DKPLSALDSQ760 RKLQFYEDRH770 QLPAPKAAEL780 ANLINNCMDY790 EPDHRPSFRA 800 IIRDLNSL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M57 or .M572 or .M573 or :3M57;style chemicals stick;color identity;select .A:551 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:673 or .A:675 or .A:677 or .A:678 or .A:680 or .A:698 or .A:715; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.383
GLY554
3.806
THR555
2.706
THR557
4.429
ILE559
3.942
LEU579
3.397
LYS581
2.958
VAL610
4.618
GLN626
2.650
GLU627
2.969
PHE628
3.497
VAL629
2.853
|
|||||
| Ligand Name: Xmu-MP-1 | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with XMU-MP-1 | PDB:6BRW | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [55] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5BS or .5BS2 or .5BS3 or :35BS;style chemicals stick;color identity;select .A:551 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:677 or .A:678 or .A:680 or .A:698 or .A:699; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: JAK2 JH2 binder-1 | Ligand Info | |||||
| Structure Description | JAK2 JH2 IN COMPLEX WITH JAK315 | PDB:7T0P | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [56] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E3W or .E3W2 or .E3W3 or :3E3W;style chemicals stick;color identity;select .A:551 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:673 or .A:674 or .A:675 or .A:677 or .A:678 or .A:680 or .A:698 or .A:715 or .A:718; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.877
GLY554
3.364
THR555
2.966
THR557
3.426
ILE559
3.721
LEU579
3.298
LYS581
2.618
VAL610
4.481
GLN626
2.963
GLU627
2.895
PHE628
3.287
VAL629
2.627
LYS630
3.380
|
|||||
| Ligand Name: [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK168 | PDB:6OBL | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [50] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M4P or .M4P2 or .M4P3 or :3M4P;style chemicals stick;color identity;select .A:551 or .A:553 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:673 or .A:677 or .A:678 or .A:680 or .A:698 or .A:715; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.909
GLN553
4.659
GLY554
3.425
THR555
3.044
THR557
4.157
ILE559
3.751
LEU579
3.345
LYS581
2.934
VAL610
4.344
GLN626
3.017
GLU627
3.042
PHE628
3.593
|
|||||
| Ligand Name: (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid | Ligand Info | |||||
| Structure Description | JAK2 JH2 IN COMPLEX WITH JAK292 | PDB:7T1T | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [57] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E8I or .E8I2 or .E8I3 or :3E8I;style chemicals stick;color identity;select .A:551 or .A:554 or .A:555 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:632 or .A:633 or .A:673 or .A:675 or .A:677 or .A:678 or .A:680 or .A:698 or .A:701 or .A:715 or .A:718; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.984
GLY554
3.155
THR555
2.601
ILE559
3.861
LEU579
3.286
LYS581
3.392
VAL610
4.305
GLN626
2.854
GLU627
3.022
PHE628
3.397
VAL629
2.691
LYS630
4.943
|
|||||
| Ligand Name: 3-({4-Amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid | Ligand Info | |||||
| Structure Description | JAK2 JH2 in complex with JAK064 | PDB:7JYO | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [52] |
| PDB Sequence |
KIRNEDLIFN
548 ESLGQGTFTK558 IFKGVRREVG568 DYGQLHETEV578 LLKVLDKAHR588 NYSESFFEAA 598 SMMSKLSHKH608 LVLNYGVCVC618 GDENILVQEF628 VKFGSLDTYL638 KKNKNCINIL 648 WKLEVAKQLA658 AAMHFLEENT668 LIHGNVCAKN678 ILLIREEDRK688 TGNPPFIKLS 698 DPGISITVLP708 KDILQERIPW718 VPPECIENPK728 NLNLATDKWS738 FGTTLWEICS 748 GGDKPLSALD758 SQRKLQFYED768 RHQLPAPKAA778 ELANLINNCM788 DYEPDHRPSF 798 RAIIRDLNSL808
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VPS or .VPS2 or .VPS3 or :3VPS;style chemicals stick;color identity;select .A:551 or .A:552 or .A:559 or .A:579 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:680; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (7r)-2-[(3,5-Difluoro-4-Hydroxyphenyl)amino]-5,7-Dimethyl-8-(3-Methylbutyl)-7,8-Dihydropteridin-6(5h)-One | Ligand Info | |||||
| Structure Description | JAK2 Pseudokinase in complex with BI-D1870 | PDB:5WIK | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [13] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .584 or .5842 or .5843 or :3584;style chemicals stick;color identity;select .B:551 or .B:552 or .B:553 or .B:559 or .B:579 or .B:581 or .B:610 or .B:626 or .B:627 or .B:628 or .B:629 or .B:630 or .B:631 or .B:632 or .B:633 or .B:677 or .B:678 or .B:680 or .B:698 or .B:699; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.196
GLY552
3.548
GLN553
3.693
ILE559
3.605
LEU579
3.371
LYS581
2.969
VAL610
3.680
GLN626
4.178
GLU627
3.219
PHE628
3.451
|
|||||
| Ligand Name: 2-((1-(2-Fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol | Ligand Info | |||||
| Structure Description | JAK2-JH2 | PDB:7F7W | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [58] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CFCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAWAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLFT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36H or .36H2 or .36H3 or :336H;style chemicals stick;color identity;select .A:550 or .A:551 or .A:552 or .A:553 or .A:554 or .A:555 or .A:557 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:636 or .A:640 or .A:677 or .A:678 or .A:680 or .A:698 or .A:699; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER550
4.949
LEU551
2.682
GLY552
4.396
GLN553
2.945
GLY554
2.691
THR555
4.820
THR557
3.769
ILE559
2.591
LEU579
2.492
LYS581
2.910
VAL610
2.404
GLN626
2.574
GLU627
2.130
|
|||||
| Ligand Name: 2-[[3,5-Bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2 | PDB:6G3C | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [13] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 FCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKT or .EKT2 or .EKT3 or :3EKT;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:559 or .A:579 or .A:581 or .A:610 or .A:626 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:633 or .A:677 or .A:678 or .A:679 or .A:680 or .A:698 or .A:699; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU551
3.556
GLY552
3.705
GLN553
4.331
ILE559
3.961
LEU579
3.599
LYS581
2.955
VAL610
3.737
GLN626
3.394
GLU627
3.196
PHE628
3.553
VAL629
2.780
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood. 2021 Dec 9;138(23):2313-2326. | ||||
| REF 2 | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof. J Med Chem. 2021 Feb 25;64(4):2228-2241. | ||||
| REF 3 | 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 4 | Uncoupling JAK2 V617F activation from cytokine-induced signalling by modulation of JH2 AlphaC helix. Biochem J. 2016 Jun 1;473(11):1579-91. | ||||
| REF 5 | 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 6 | 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 7 | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases. J Med Chem. 2015 Sep 24;58(18):7195-216. | ||||
| REF 8 | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett. 2017 May 17;8(6):618-621. | ||||
| REF 9 | Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. ACS Med Chem Lett. 2015 Jul 12;6(8):850-5. | ||||
| REF 10 | Discovery of 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (AZD1480) as a novel inhibitor of the Jak/Stat pathway. J Med Chem. 2011 Jan 13;54(1):262-76. | ||||
| REF 11 | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett. 2017 May 17;8(6):614-617. | ||||
| REF 12 | Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin. J Med Chem. 2017 Jan 26;60(2):767-786. | ||||
| REF 13 | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain. ACS Chem Biol. 2019 Apr 19;14(4):587-593. | ||||
| REF 14 | High-resolution crystal structure of human Janus Kinase 2 kinase domain (JH1) bound to PN5-114. | ||||
| REF 15 | Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent. Cancer Discov. 2012 Jun;2(6):512-523. | ||||
| REF 16 | Fragment-based discovery of JAK-2 inhibitors. Bioorg Med Chem Lett. 2009 Jan 1;19(1):279-82. | ||||
| REF 17 | The structural basis of Janus kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor. Blood. 2006 Jan 1;107(1):176-83. | ||||
| REF 18 | JAK2 JH2 Binders | ||||
| REF 19 | Fragment-based discovery of the pyrazol-4-yl urea (AT9283), a multitargeted kinase inhibitor with potent aurora kinase activity. J Med Chem. 2009 Jan 22;52(2):379-88. | ||||
| REF 20 | Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors. ACS Med Chem Lett. 2015 Jul 10;6(8):845-9. | ||||
| REF 21 | 9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors. Bioorg Med Chem Lett. 2015 Jul 15;25(14):2809-12 | ||||
| REF 22 | Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model. Bioorg Med Chem Lett. 2017 Sep 15;27(18):4370-4376. | ||||
| REF 23 | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J Med Chem. 2022 Jan 13;65(1):633-664. | ||||
| REF 24 | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6529-33. | ||||
| REF 25 | A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors. Bioorg Med Chem Lett. 2010 Jan 1;20(1):153-6. | ||||
| REF 26 | Janus kinase 2 inhibitors. Synthesis and characterization of a novel polycyclic azaindole. J Med Chem. 2009 Dec 24;52(24):7938-41. | ||||
| REF 27 | Discovery of 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitors of Janus kinase 2 (JAK2) for the treatment of myeloproliferative disorders. J Med Chem. 2011 Oct 27;54(20):7334-49. | ||||
| REF 28 | Identification of imidazo-pyrrolopyridines as novel and potent JAK1 inhibitors. J Med Chem. 2012 Jun 28;55(12):5901-21. | ||||
| REF 29 | Lead identification of novel and selective TYK2 inhibitors. Eur J Med Chem. 2013 Sep;67:175-87. | ||||
| REF 30 | 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 31 | A selective, orally bioavailable 1,2,4-triazolo[1,5-a]pyridine-based inhibitor of Janus kinase 2 for use in anticancer therapy: discovery of CEP-33779. J Med Chem. 2012 Jun 14;55(11):5243-54. | ||||
| REF 32 | Pyrrolo[1,2-f]triazines as JAK2 inhibitors: achieving potency and selectivity for JAK2 over JAK3. Bioorg Med Chem Lett. 2011 Mar 1;21(5):1425-8. | ||||
| REF 33 | 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 34 | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg Med Chem Lett. 2013 Sep 1;23(17):5014-21. | ||||
| REF 35 | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J Med Chem. 2012 Nov 26;55(22):10090-107. | ||||
| REF 36 | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors. Bioorg Med Chem. 2014 Sep 1;22(17):4998-5012. | ||||
| REF 37 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J Med Chem. 2020 Nov 25;63(22):13561-13577. | ||||
| REF 38 | SAR and in vivo evaluation of 4-aryl-2-aminoalkylpyrimidines as potent and selective Janus kinase 2 (JAK2) inhibitors. Bioorg Med Chem Lett. 2012 Dec 15;22(24):7653-8. | ||||
| REF 39 | Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders. Bioorg Med Chem. 2015 May 15;23(10):2387-407. | ||||
| REF 40 | Discovery of potent and highly selective thienopyridine Janus kinase 2 inhibitors. J Med Chem. 2011 Dec 22;54(24):8440-50. | ||||
| REF 41 | Discovery of 1-methyl-1H-imidazole derivatives as potent Jak2 inhibitors. J Med Chem. 2014 Jan 9;57(1):144-58. | ||||
| REF 42 | Discovery of novel Jak2-Stat pathway inhibitors with extended residence time on target. Bioorg Med Chem Lett. 2013 May 15;23(10):3105-10. | ||||
| REF 43 | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059. | ||||
| REF 44 | Potent and selective inhibition of polycythemia by the quinoxaline JAK2 inhibitor NVP-BSK805. Mol Cancer Ther. 2010 Jul;9(7):1945-55. | ||||
| REF 45 | Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors. ACS Med Chem Lett. 2016 Apr 14;7(6):641-6. | ||||
| REF 46 | Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors. Bioorg Med Chem Lett. 2010 Apr 15;20(8):2609-13. | ||||
| REF 47 | High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150. | ||||
| REF 48 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg Med Chem Lett. 2022 Oct 1;73:128891. | ||||
| REF 49 | JAK2 JH2 Binders | ||||
| REF 50 | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J Med Chem. 2020 May 28;63(10):5324-5340. | ||||
| REF 51 | JAK2 JH2 Binders | ||||
| REF 52 | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant. doi:10.1016/j.tetlet.2021.153248. | ||||
| REF 53 | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J Med Chem. 2020 Jul 9;63(13):7008-7032. | ||||
| REF 54 | Explicit Representation of Cation-Pi Interactions in Force Fields with 1/r(4) Nonbonded Terms. J Chem Theory Comput. 2020 Nov 10;16(11):7184-7194. | ||||
| REF 55 | JAK2 JH2 Binders | ||||
| REF 56 | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands. J Med Chem. 2022 Jun 23;65(12):8380-8400. | ||||
| REF 57 | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies. doi:10.1021/acsmedchemlett.2c00051. | ||||
| REF 58 | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2(V617F)-induced myeloproliferative neoplasms. Blood Cancer J. 2022 Mar 7;12(3):37. | ||||
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