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 T86437 Target Info
Target Name HUMAN janus kinase 1 (JAK-1)
Synonyms Tyrosine-protein kinase JAK1; JAK1B; JAK1A
Gene Name JAK1
Biochemical Class Kinase
UniProt ID
JAK1_HUMAN
Ligand General Information  Top
Ligand Name adenosine diphosphate Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
PubChem Compound ID 6022
Drug Binding Sites of Target  Top
PDB ID: 5KHW      Crystal structure of JAK1 in complex with ADP
Method X-ray diffraction Resolution 2.47 Å Mutation No [1]
PDB Sequence
PTHFEKRFLK
876
RIRDLGEGHF
886
GKVELCRYDP
896
EGDNTGEQVA
906
VKSLKHIADL
922

KKEIEILRNL
932
YHENIVKYKG
942
ICTENGIKLI
955
MEFLPSGSLK
965
EYLPKNKNKI
975

NLKQQLKYAV
985
QICKGMDYLG
995
SRQYVHRDLA
1005
ARNVLVESEH
1015
QVKIGDFGLT
1025

KAIETDKETV
1037
KDDRDSPVFW
1047
YAPECLMQSK
1057
FYIASDVWSF
1067
GVTLHELLTY
1077

CDSDSSPMAL
1087
FLKMIGPTHG
1097
QMTVTRLVNT
1107
LKEGKRLPCP
1117
PNCPDEVYQL
1127

MRKCWEFQPS
1137
NRTSFQNLIE
1147
GFEALL
Residue
Distance (Å)
LEU881
3.063
GLY882
3.258
GLU883
4.482
GLY887
4.885
VAL889
3.035
ALA906
3.476
LYS908
2.737
GLU925
4.747
VAL938
3.287
MET956
2.623
GLU957
1.666
Residue
Distance (Å)
PHE958
3.055
LEU959
2.440
PRO960
4.101
GLY962
4.046
SER963
3.030
GLU966
3.040
ARG1007
2.201
ASN1008
2.914
LEU1010
2.907
GLY1020
4.830
ASP1021
3.145
PDB ID: 6C7Y      Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain
Method X-ray diffraction Resolution 2.50 Å Mutation No [2]
PDB Sequence
AHFEKRFLKR
877
IRDLGEGHFG
887
KVELCRYGDN
900
TGEQVAVKSL
910
KPHIADLKKE
925

IEILRNLYHE
935
NIVKYKGICT
945
EGIKLIMEFL
959
PSGSLKEYLP
969
KNKNKINLKQ
979

QLKYAVQICK
989
GMDYLGSRQY
999
VHRDLAARNV
1009
LVESEHQVKI
1019
GDFGLTKAIE
1029

TDKEYTVKDD
1040
RDSPVFWYAP
1050
ECLMQSKFYI
1060
ASDVWSFGVT
1070
LHELLTYCDS
1080

DSSPMALFLK
1090
MIGPTHGQMT
1100
VTRLVNTLKE
1110
GKRLPCPPNC
1120
PDEVYQLMRK
1130

CWEFQPSNRT
1140
SFQNLIEGFE
1150
ALL
Residue
Distance (Å)
LEU881
4.402
GLY882
3.507
GLU883
4.138
GLY884
3.319
HIS885
3.387
PHE886
3.458
GLY887
2.692
LYS888
4.710
VAL889
3.563
ALA906
3.421
LYS908
2.823
VAL938
4.462
Residue
Distance (Å)
MET956
3.320
GLU957
2.668
PHE958
3.885
LEU959
3.138
GLY962
4.173
SER963
3.356
GLU966
3.609
ASP1003
4.984
ARG1007
3.172
ASN1008
2.852
LEU1010
3.490
ASP1021
2.766
References  Top
REF 1 Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system. Acta Crystallogr F Struct Biol Commun. 2016 Nov 1;72(Pt 11):840-845.
REF 2 The molecular basis of JAK/STAT inhibition by SOCS1. Nat Commun. 2018 Apr 19;9(1):1558.

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