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 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
JAK2_HUMAN
Ligand General Information  Top
Ligand Name Baricitinib Ligand Info
Canonical SMILES CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI 1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKey XUZMWHLSFXCVMG-UHFFFAOYSA-N
PubChem Compound ID 44205240
Drug Binding Sites of Target  Top
PDB ID: 6WTO      Human JAK2 JH1 domain in complex with Baricitinib
Method X-ray diffraction Resolution 1.74 Å Mutation No [1]
PDB Sequence
QFEERHLKFL
852
QQLGKGNFGS
862
VEMCRYDPLT
875
GEVVAVKKLQ
885
HSTEEHLRDF
895

EREIEILKSL
905
QHDNIVKYKG
915
VCYLKLIMEY
931
LPYGSLRDYL
941
QKHKERIDHI
951

KLLQYTSQIC
961
KGMEYLGTKR
971
YIHRDLATRN
981
ILVENENRVK
991
IGDFGLTKVL
1001

PQDKEKVKSP
1017
IFWYAPESLT
1027
ESKFSVASDV
1037
WSFGVVLYEL
1047
FTYIEKSKSP
1057

PAEFMRMIGN
1067
DKQGQMIVFH
1077
LIELLKNNGR
1087
LPRPDGCPDE
1097
IYMIMTECWN
1107

NNVNQRPSFR
1117
DLALRVDQIR
1127
DNMAGGS
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU930
2.930
TYR931
3.868
LEU932
3.104
GLY935
4.652
ARG980
3.368
ASN981
3.540
ILE982
4.749
LEU983
3.307
GLY993
3.127
ASP994
3.533
PDB ID: 6VN8      JAK2 JH1 in complex with baricitinib
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
QFEERHLKFL
852
QQLGKGNFGS
862
VEMCRYDPLQ
872
DNTGEVVAVK
882
KLQHSTEEHL
892

RDFEREIEIL
902
KSLQHDNIVK
912
YKGVCYSAGR
922
RNLKLIMEYL
932
PYGSLRDYLQ
942

KHKERIDHIK
952
LLQYTSQICK
962
GMEYLGTKRY
972
IHRDLATRNI
982
LVENENRVKI
992

GDFGLTKVLP
1002
QDKEYKVKEP
1013
GESPIFWYAP
1023
ESLTESKFSV
1033
ASDVWSFGVV
1043

LYELFTYIEK
1053
SKSPPAEFMR
1063
MIGNDKQGQM
1073
IVFHLIELLK
1083
NNGRLPRPDG
1093

CPDEIYMIMT
1103
ECWNNNVNQR
1113
PSFRDLALRV
1123
DQIRDNMA
Residue
Distance (Å)
LEU855
3.710
GLY856
2.984
LYS857
3.111
GLY858
3.441
GLY861
3.780
SER862
3.421
VAL863
3.625
ALA880
3.280
LYS882
3.694
VAL911
3.752
MET929
3.680
Residue
Distance (Å)
GLU930
2.718
TYR931
3.859
LEU932
3.104
GLY935
4.822
ARG980
3.185
ASN981
3.513
ILE982
4.606
LEU983
3.335
GLY993
3.329
ASP994
3.566
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.

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