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 (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
Canonical SMILES C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC(=N3)NC5=CC=C(C=C5)C6CCNCC6
InChI 1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m1/s1
InChIKey RGIJZWRVCBSGJV-RUZDIDTESA-N
PubChem Compound ID 155570096
Drug Binding Sites of Target  Top
PDB ID: 6VS3      JAK2 JH1 in complex with BL2-057
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
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)
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
Residue
Distance (Å)
TYR931
3.510
LEU932
2.838
PRO933
3.951
TYR934
4.361
GLY935
3.385
SER936
4.604
ARG980
3.358
ASN981
3.483
ILE982
4.338
LEU983
3.341
GLY993
3.461
ASP994
3.147
PDB ID: 6VNC      JAK2 JH1 in complex with BL2-096
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
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)
GLN853
3.842
LEU855
3.708
GLY856
3.493
LYS857
4.247
GLY858
3.885
GLY861
4.172
SER862
4.028
VAL863
3.433
ALA880
3.378
LYS882
4.128
VAL911
3.888
MET929
3.511
GLU930
2.713
Residue
Distance (Å)
TYR931
3.431
LEU932
1.320
PRO933
3.498
TYR934
3.989
GLY935
3.370
SER936
4.756
ARG980
3.418
ASN981
3.443
ILE982
4.255
LEU983
3.303
GLY993
3.173
ASP994
3.461
References  Top
REF 1 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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