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 NVP-BBT594 Ligand Info
Canonical SMILES CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F
InChI 1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKey VQLNKQZLPGLOSI-UHFFFAOYSA-N
PubChem Compound ID 59596344
Drug Binding Sites of Target  Top
PDB ID: 7RN6      High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
GAFARDPTQF
844
EERHLKFLQQ
854
LGKGSVEMCR
867
YDPLDNTGEV
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
ESPIFWYAPE
1024
SLTESKFSVA
1034
SDVWSFGVVL
1044
YELFTYISKS
1056

PPAEFMRMIG
1066
NDKQGQMIVF
1076
HLIELLKNNG
1086
RLPRPDGCPD
1096
EIYMIMTECW
1106

NNNVNQRPSF
1116
RDLALRVDQI
1126
RDNM
Residue
Distance (Å)
LEU855
3.637
VAL863
3.495
ALA880
3.546
LYS882
3.673
GLU898
2.985
ILE901
3.883
LEU902
3.629
LEU905
3.193
ILE910
3.598
VAL911
3.525
LEU927
3.528
MET929
3.894
GLU930
3.183
TYR931
3.408
LEU932
2.829
Residue
Distance (Å)
PRO933
3.753
TYR934
4.584
GLY935
3.617
LEU967
3.606
TYR972
3.924
ILE973
2.784
HIS974
2.971
ARG975
3.917
ASP976
4.077
LEU983
3.493
ILE992
3.162
GLY993
3.267
ASP994
2.682
PHE995
3.248
PDB ID: 3UGC      Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594
Method X-ray diffraction Resolution 1.34 Å Mutation Yes [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

GDFGLTKPGE
1015
SPIFWYAPES
1025
LTESKFSVAS
1035
DVWSFGVVLY
1045
ELFTYIEKSK
1055

SPPAEFMRMI
1065
GNDKQGQMIV
1075
FHLIELLKNN
1085
GRLPRPDGCP
1095
DEIYMIMTEC
1105

WNNNVNQRPS
1115
FRDLALRVDQ
1125
IRDN
Residue
Distance (Å)
LEU855
3.666
VAL863
3.597
ALA880
3.572
LYS882
3.759
GLU898
2.915
ILE901
3.926
LEU902
3.687
LEU905
3.194
ILE910
3.474
VAL911
3.398
LEU927
3.532
MET929
3.679
GLU930
3.087
TYR931
3.449
LEU932
2.805
Residue
Distance (Å)
PRO933
3.727
TYR934
4.569
GLY935
3.617
LEU967
3.564
TYR972
3.978
ILE973
2.801
HIS974
2.995
ARG975
4.035
ASP976
4.229
LEU983
3.649
ILE992
3.155
GLY993
3.320
ASP994
2.826
PHE995
3.376
References  Top
REF 1 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594
REF 2 Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent. Cancer Discov. 2012 Jun;2(6):512-523.

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