Structure of PDB 5tkb Chain A Binding Site BS02

Receptor Information
>5tkb Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLK
TFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEA
VFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHH
LAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADL
KTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRI
MEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWAD
LVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand ID7DJ
InChIInChI=1S/C18H18F4N6O3/c1-18(31,7-29)6-25-17(30)11-5-24-16-10(23-2)4-12(27-28(11)16)26-15-13(21)8(19)3-9(20)14(15)22/h3-5,23,29,31H,6-7H2,1-2H3,(H,25,30)(H,26,27)/t18-/m1/s1
InChIKeyHNSFAKGAIZARCR-GOSISDBHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(NCC(C)(O)CO)=O)NC)F
CACTVS 3.385CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO
OpenEye OEToolkits 2.0.6C[C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
OpenEye OEToolkits 2.0.6CC(CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O
CACTVS 3.385CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO
FormulaC18 H18 F4 N6 O3
NameN-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905381
PDB chain5tkb Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5tkb Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		M439 I502 M523 Q535 F538
Binding residue
(residue number reindexed from 1)		M190 I250 M271 Q283 F286
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=0.013uM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:5tkb, PDBe:5tkb, PDBj:5tkb
PDBsum5tkb
PubMed30108788
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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