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 T78932 Target Info
Target Name TYK2 tyrosine kinase (TYK2)
Synonyms Non-receptor tyrosine-protein kinase TYK2
Target Type Successful Target
Gene Name TYK2
Biochemical Class Kinase
UniProt ID
TYK2_HUMAN
Ligand General Information  Top
Ligand Name CMP-6 Ligand Info
Canonical SMILES CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O
InChI 1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKey VNDWQCSOSCCWIP-UHFFFAOYSA-N
PubChem Compound ID 5494425
Drug Binding Sites of Target  Top
PDB ID: 3LXP      Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
Method X-ray diffraction Resolution 1.65 Å Mutation Yes [1]
PDB Sequence
DPTVFHKRYL
897
KKIRDLGEGH
907
FGKVSLYCYD
917
PTNTGEMVAV
929
KALKADAGPQ
939

HRSGWKQEID
949
ILRTLYHEHI
959
IKYKGCCEDA
969
GAASLQLVME
979
YVPLGSLRDY
989

LPRHSIGLAQ
999
LLLFAQQICE
1009
GMAYLHAQHY
1019
IHRDLAARNV
1029
LLDNDRLVKI
1039

GDFGLAKAVP
1049
EGHEYRVGDS
1063
PVFWYAPECL
1073
KEYKFYYASD
1083
VWSFGVTLYE
1093

LLTHCDSSQS
1103
PPTKFLELIG
1113
IAQGQMTVLR
1123
LTELLERGER
1133
LPRPDKCPAE
1143

VYHLMKNCWE
1153
TEASFRPTFE
1163
NLIPILKTVH
1173
EKYQG
Residue
Distance (Å)
ARG901
3.910
LEU903
3.401
GLY904
4.106
GLU905
3.583
GLY906
3.520
VAL911
3.819
ALA928
3.165
LYS930
4.228
ILE960
3.710
MET978
3.618
GLU979
2.877
Residue
Distance (Å)
TYR980
3.380
VAL981
2.846
PRO982
3.638
LEU983
4.615
GLY984
3.427
SER985
4.654
ARG1027
3.674
ASN1028
3.483
LEU1030
3.607
GLY1040
4.919
ASP1041
3.909
PDB ID: 3NZ0      Non-phosphorylated TYK2 kinase with CMP6
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [2]
PDB Sequence
DPTVFHKRYL
897
KKIRDLGEGH
907
FGKVSLYCYD
917
PTNDGTGEMV
927
AVKALKADCG
937

PQHRSGWKQE
947
IDILRTLYHE
957
HIIKYKGCCE
967
DQGEKSLQLV
977
MEYVPLGSLR
987

DYLPRHSIGL
997
AQLLLFAQQI
1007
CEGMAYLHAQ
1017
HYIHRNLAAR
1027
NVLLDNDRLV
1037

KIGDFGLAKA
1047
VPEGHEYYRV
1057
REDGDSPVFW
1067
YAPECLKEYK
1077
FYYASDVWSF
1087

GVTLYELLTH
1097
CDSSQSPPTK
1107
FLELIGTVLR
1123
LTELLERGER
1133
LPRPDKCPCE
1143

VYHLMKNCWE
1153
TEASFRPTFE
1163
NLIPILKTVH
1173
EKYRH
Residue
Distance (Å)
ARG901
4.154
LEU903
3.476
GLY904
3.906
GLU905
3.613
GLY906
3.499
VAL911
3.737
ALA928
3.174
LYS930
4.601
ILE960
3.708
MET978
3.728
GLU979
2.750
Residue
Distance (Å)
TYR980
3.367
VAL981
2.699
PRO982
3.256
LEU983
4.605
GLY984
3.552
SER985
4.787
ARG1027
3.833
ASN1028
3.695
LEU1030
3.397
GLY1040
4.796
ASP1041
3.833
References  Top
REF 1 Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. J Mol Biol. 2010 Jul 16;400(3):413-33.
REF 2 A new regulatory switch in a JAK protein kinase. Proteins. 2011 Feb;79(2):393-401.

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