Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
JAK2_HUMAN
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
LKFLQQLGKG
858
NFGSVEMCRY
868
DPLQDNTGEV
878
VAVKKLQHST
888

EEHLRDFERE
898
IEILKSLQHD
908
NIVKYKGVCY
918
SAGRRNLKLI
928
MEYLPYGSLR
938

DYLQKHKERI
948
DHIKLLQYTS
958
QICKGMEYLG
968
TKRYIHRDLA
978
TRNILVENEN
988

RVKIGDFGLT
998
KVLPQDKEKV
1010
KEPGESPIFW
1020
YAPESLTESK
1030
FSVASDVWSF
1040

GVVLYELFTY
1050
IEKSKSPPAE
1060
FMRMIGNDKQ
1070
GQMIVFHLIE
1080
LLKNNGRLPR
1090

PDGCPDEIYM
1100
IMTECWNNNV
1110
NQRPSFRDLA
1120
LRVDQIRDNM
1130
A
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU930
3.242
TYR931
3.405
LEU932
3.067
PRO933
2.995
TYR934
3.827
GLY935
3.484
SER936
4.280
ARG980
3.667
ASN981
3.488
LEU983
3.516
GLY993
3.508
ASP994
3.375
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
FNESLGQGTF
556
TKIFKGVRRE
566
VGDYGQLHET
576
EVLLKVLDKA
586

HRNYSESFFE
596
AASMMSKLSH
606
KHLVLNYGVC
616
VCGDENILVQ
626
EFVKFGSLDT
636

YLKKNKNCIN
646
ILWKLEVAKQ
656
LAAAMHFLEE
666
NTLIHGNVCA
676
KNILLIREED
686

RKTGNPPFIK
696
LSDPGISITV
706
LPKDILQERI
716
PWVPPECIEN
726
PKNLNLATDK
736

WSFGTTLWEI
746
CSGGDKPLSA
756
LDSQRKLQFY
766
EDRHQLPAPK
776
AAELANLINN
786

CMDYEPDHRP
796
SFRAIIRDLN
806
SLF
Residue
Distance (Å)
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
Residue
Distance (Å)
LYS630
3.175
PHE631
3.642
GLY632
3.246
SER633
3.425
ASP635
3.721
THR636
2.969
LYS677
3.134
ASN678
4.160
LEU680
3.433
SER698
3.585
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.

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