Structure of PDB 4py1 Chain A Binding Site BS01

Receptor Information
>4py1 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGP
QHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRD
YLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRDLAARNVLLDNDRLVK
IGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFG
VTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPD
KCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQG
Ligand information
Ligand ID2YK
InChIInChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
InChIKeyRAHGVIZTQAHVRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC
CACTVS 3.385COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
ACDLabs 12.01n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
FormulaC17 H16 N6 O2 S
Name6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
ChEMBLCHEMBL3326128
DrugBank
ZINCZINC000098208354
PDB chain4py1 Chain A Residue 1201 [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]
PDB4py1 Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		L903 K910 V911 A928 K930 M978 L1030 G1040 D1041
Binding residue
(residue number reindexed from 1)		L15 K22 V23 A40 K42 M90 L142 G152 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,IC50=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 P176
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:4py1, PDBe:4py1, PDBj:4py1
PDBsum4py1
PubMed25113930
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]