Target Binding Site Detail
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T08391 | Target Info | |||
Target Name | Janus kinase 2 (JAK-2) | ||||
Synonyms | Tyrosine-protein kinase JAK2 | ||||
Target Type | Successful Target | ||||
Gene Name | JAK2 | ||||
Biochemical Class | Kinase | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | 4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine | Ligand Info | |||
Canonical SMILES | C1CNCCC1N2C=C(C=N2)C3=NC4=C(C=CC=C4N=C3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F | ||||
InChI | 1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2 | ||||
InChIKey | IBPVXAOOVUAOKJ-UHFFFAOYSA-N | ||||
PubChem Compound ID | 46398810 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 3KRR Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
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
|
|||||
|
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
|
|||||
PDB ID: 5UT4 JAK2 JH2 in complex with NVP-BSK805 | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
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 SLF
|
|||||
|
LEU551
3.382
GLY552
3.713
GLN553
3.866
ILE559
3.623
LEU579
3.479
VAL610
4.503
GLN626
4.022
GLU627
3.520
PHE628
3.697
VAL629
2.977
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Potent and selective inhibition of polycythemia by the quinoxaline JAK2 inhibitor NVP-BSK805. Mol Cancer Ther. 2010 Jul;9(7):1945-55. | ||||
REF 2 | 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. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.