Structure of PDB 3lxp Chain A Binding Site BS01

Receptor Information
>3lxp Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNTGEMVAVKALKADAGPQ
HRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDY
LPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKI
GDFGLAKAVPEGHEYYRVGDSPVFWYAPECLKEYKFYYASDVWSFGVTLY
ELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPA
EVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQG
Ligand information
Ligand IDIZA
InChIInChI=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)
InChIKeyVNDWQCSOSCCWIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
FormulaC18 H16 F N3 O
Name2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
ChEMBLCHEMBL21156
DrugBankDB04716
ZINCZINC000012504479
PDB chain3lxp Chain A Residue 1183 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lxp Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L903 G906 A928 I960 M978 E979 Y980 V981 G984 L1030
Binding residue
(residue number reindexed from 1)		L16 G19 A39 I71 M89 E90 Y91 V92 G95 L141
Annotation score1
Binding affinityBindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 P172
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lxp, PDBe:3lxp, PDBj:3lxp
PDBsum3lxp
PubMed20478313
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]