Structure of PDB 3nz0 Chain A Binding Site BS01

Receptor Information
>3nz0 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADCG
PQHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYVPLGSLR
DYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLV
KIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSF
GVTLYELLTHCDSSQSPPTKFLELIGTVLRLTELLERGERLPRPDKCPCE
VYHLMKNCWETEASFRPTFENLIPILKTVHEKYRH
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 chain3nz0 Chain A Residue 1 [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]
PDB3nz0 A new regulatory switch in a JAK protein kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L903 E905 G906 V911 A928 I960 M978 E979 Y980 V981 P982 G984 L1030
Binding residue
(residue number reindexed from 1)		L16 E18 G19 V24 A41 I73 M91 E92 Y93 V94 P95 G97 L143
Annotation score1
Binding affinityBindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 S1063
Catalytic site (residue number reindexed from 1) N136 A138 R140 N141 D154 S176
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:3nz0, PDBe:3nz0, PDBj:3nz0
PDBsum3nz0
PubMed21117080
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]