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 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide Ligand Info
Canonical SMILES CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C
InChI 1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKey JVDOKQYTTYUYDV-UHFFFAOYSA-N
PubChem Compound ID 16722832
Drug Binding Sites of Target  Top
PDB ID: 5HEZ      JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209
Method X-ray diffraction Resolution 2.66 Å Mutation Yes [1]
PDB Sequence
TQFEERHLKF
851
LQQLGKGNFG
861
SVEMCRYDPL
871
QDNTGEVVAV
881
KKLQHSTEEH
891

LRDFEREIEI
901
LKSLQHDNIV
911
KYKGVCYSAR
923
NLKLIMEYLP
933
YGSLRDYLQK
943

HKERIDHIKL
953
LQYTSQICKG
963
MEYLGTKRYI
973
HRDLATRNIL
983
VENENRVKIG
993

DFGLTKVLPQ
1003
DKEKVKEPGE
1015
SPIFWYAPES
1025
LTESKFSVAS
1035
DVWSFGVVLY
1045

ELFTYIEKSK
1055
SAPAEFMRMI
1065
GNDKQGQMIV
1075
FHLIELLKNN
1085
GRLPRPDGCP
1095

DEIYMIMTEC
1105
WNNNVNQRPS
1115
FRDLALRVDQ
1125
IRDNMAG
Residue
Distance (Å)
LEU855
3.160
GLY856
3.709
LYS857
3.793
GLY858
4.070
GLY861
4.639
SER862
4.598
VAL863
3.508
ALA880
3.616
LYS882
4.645
VAL911
3.929
MET929
3.775
GLU930
3.385
TYR931
3.768
LEU932
2.808
PRO933
4.614
TYR934
4.920
GLY935
3.465
SER936
4.458
ASP939
3.716
LYS943
4.984
Residue
Distance (Å)
ARG980
3.551
ASN981
3.351
LEU983
3.401
GLY993
3.852
ASP994
3.129
ILE1018
4.458
PHE1019
2.863
TRP1020
3.455
TYR1021
2.631
ALA1022
4.411
PRO1023
3.759
LEU1026
3.575
TRP1038
3.179
LYS1069
4.035
LEU1078
3.712
LEU1081
3.774
ASN1085
4.107
GLY1086
3.692
ARG1087
3.458
PDB ID: 4JI9      JAK2 kinase (JH1 domain) in complex with TG101209
Method X-ray diffraction Resolution 2.40 Å Mutation No [2]
PDB Sequence
QFEERHLKFL
852
QQLGKGNFGS
862
VEMCRYDPLQ
872
DNTGEVVAVK
882
KLQHSTEEHL
892

RDFEREIEIL
902
KSLQHDNIVK
912
YKGVCYSNLK
926
LIMEYLPYGS
936
LRDYLQKHKE
946

RIDHIKLLQY
956
TSQICKGMEY
966
LGTKRYIHRD
976
LATRNILVEN
986
ENRVKIGDFG
996

LTKVLPQDKE
1006
KVKEPGESPI
1018
FWYAPESLTE
1028
SKFSVASDVW
1038
SFGVVLYELF
1048

TYIEKSKSPP
1058
AEFMRMIGND
1068
KQGQMIVFHL
1078
IELLKNNGRL
1088
PRPDGCPDEI
1098

YMIMTECWNN
1108
NVNQRPSFRD
1118
LALRVDQIRD
1128
NMAG
Residue
Distance (Å)
GLN853
4.692
LEU855
3.544
GLY856
3.452
LYS857
3.617
GLY858
3.576
ASN859
4.580
GLY861
4.289
SER862
4.575
VAL863
3.963
ALA880
3.217
LYS882
3.893
VAL911
3.820
MET929
3.718
GLU930
3.066
Residue
Distance (Å)
TYR931
3.492
LEU932
3.022
PRO933
4.453
TYR934
4.833
GLY935
3.444
SER936
4.344
ASP939
4.119
LYS943
4.663
ARG980
4.121
ASN981
3.245
LEU983
3.058
GLY993
3.461
ASP994
3.488
References  Top
REF 1 Resolving TYK2 locus genotype-to-phenotype differences in autoimmunity. Sci Transl Med. 2016 Nov 2;8(363):363ra149.
REF 2 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors. Bioorg Med Chem Lett. 2013 Sep 1;23(17):5014-21.

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