Target Binding Site Detail

Content Navigation (  All   None )                                      
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 Ruxolitinib Ligand Info
Canonical SMILES C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI 1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKey HFNKQEVNSGCOJV-OAHLLOKOSA-N
PubChem Compound ID 25126798
Drug Binding Sites of Target  Top
PDB ID: 6WTN      Human JAK2 JH1 domain in complex with Ruxolitinib
Method X-ray diffraction Resolution 1.83 Å Mutation No [1]
PDB Sequence
QFEERHLKFL
852
QQLGKGNFGS
862
VEMCRYDPLQ
872
DNTGEVVAVK
882
KLQHSTEEHL
892

RDFEREIEIL
902
KSLQHDNIVK
912
YKGVCYSRRN
924
LKLIMEYLPY
934
GSLRDYLQKH
944

KERIDHIKLL
954
QYTSQICKGM
964
EYLGTKRYIH
974
RDLATRNILV
984
ENENRVKIGD
994

FGLTKVLPQD
1004
KEKVESPIFW
1020
YAPESLTESK
1030
FSVASDVWSF
1040
GVVLYELFTY
1050

IEKSKSPPAE
1060
FMRMIGNDKQ
1070
GQMIVFHLIE
1080
LLKNNGRLPR
1090
PDGCPDEIYM
1100

IMTECWNNNV
1110
NQRPSFRDLA
1120
LRVDQIRDNM
1130
AGGSG
Residue
Distance (Å)
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
Residue
Distance (Å)
GLU930
2.781
TYR931
3.796
LEU932
3.100
GLY935
4.843
ARG980
3.351
ASN981
3.523
ILE982
4.160
LEU983
3.385
GLY993
3.437
ASP994
3.682
PDB ID: 6VGL      JAK2 JH1 in complex with ruxolitinib
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
3.655
GLY856
3.607
LYS857
3.876
GLY858
3.596
GLY861
4.179
SER862
4.234
VAL863
3.586
ALA880
3.230
LYS882
4.326
VAL911
3.672
Residue
Distance (Å)
MET929
3.563
GLU930
2.652
TYR931
3.879
LEU932
3.112
ARG980
3.406
ASN981
3.519
ILE982
4.104
LEU983
3.223
GLY993
3.444
ASP994
3.678
PDB ID: 6VNK      JAK2 JH1 in complex with PN4-073
Method X-ray diffraction Resolution 2.00 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
3.451
GLY856
3.588
LYS857
3.909
GLY858
3.378
ASN859
4.819
GLY861
4.067
SER862
4.252
VAL863
3.435
ALA880
3.289
LYS882
4.512
VAL911
3.815
Residue
Distance (Å)
MET929
3.710
GLU930
2.804
TYR931
3.847
LEU932
3.131
GLY935
4.969
ARG980
3.380
ASN981
3.393
ILE982
4.285
LEU983
3.322
GLY993
3.297
ASP994
3.268
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.