Structure of PDB 5tkd Chain A Binding Site BS01

Receptor Information
>5tkd Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHRVDQKEITQLSHLGQGTRTNVYEGRLRLRVVLKVLDPSHHDIALAFYE
TASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVP
MAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKL
SDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDGEA
PLRSPSEKEHFYQRQHRLPEPSLATLTSQCLTYEPTQRPSFRTILRDL
Ligand information
Ligand ID7GL
InChIInChI=1S/C16H18N6O/c1-9-4-10(2)6-11(5-9)20-14-7-12(18-3)16-19-8-13(15(17)23)22(16)21-14/h4-8,18H,1-3H3,(H2,17,23)(H,20,21)
InChIKeySNVFFECYFQEWTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(cc(C)cc1C)Nc2nn3c(c(c2)NC)ncc3C(=O)N
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)Nc2cc(c3ncc(n3n2)C(=O)N)NC)C
CACTVS 3.385CNc1cc(Nc2cc(C)cc(C)c2)nn3c(cnc13)C(N)=O
FormulaC16 H18 N6 O
Name6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
ChEMBLCHEMBL4279157
DrugBank
ZINCZINC000584905437
PDB chain5tkd Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tkd Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		L595 G596 V603 V640 K642 Y689 V690 G693 P694 R738 L741
Binding residue
(residue number reindexed from 1)		L15 G16 V23 V33 K35 Y82 V83 G86 P87 R131 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
Enzymatic activity
Catalytic site (original residue number in PDB) N734 R738 N739 D759
Catalytic site (residue number reindexed from 1) N127 R131 N132 D152
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:5tkd, PDBe:5tkd, PDBj:5tkd
PDBsum5tkd
PubMed30108788
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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