Structure of PDB 8s99 Chain A Binding Site BS01

Receptor Information
>8s99 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVQELRVVLKVLDPSHHDI
ALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRR
ERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGT
SPFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEI
CFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRP
SFRTILRDLTR
Ligand information
Ligand IDZS3
InChIInChI=1S/C21H18F2N8O2/c1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19/h2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32)/t13-,15+/m0/s1
InChIKeyFFJRAFFUQOURPS-DZGCQCFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)N[C@@H]3C[C@@H]3F)NC4=CC=CN(C4=O)c5c(cccn5)F
ACDLabs 12.01Fc1cccnc1N1C=CC=C(Nc2cc(NC)n3ncc(c3n2)C(=O)NC2CC2F)C1=O
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[CH]5C[CH]5F
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ncccc3F)nc4n1ncc4C(=O)N[C@@H]5C[C@@H]5F
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CC3F)NC4=CC=CN(C4=O)c5c(cccn5)F
FormulaC21 H18 F2 N8 O2
Name(8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8s99 Chain A Residue 901 [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]
PDB8s99 Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		L595 G596 Q597 V640 K642 Y689 V690 P694 V697 R738 L741 S758
Binding residue
(residue number reindexed from 1)		L18 G19 Q20 V39 K41 Y88 V89 P93 V96 R137 L140 S157
Annotation score1
Enzymatic activity
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:8s99, PDBe:8s99, PDBj:8s99
PDBsum8s99
PubMed37427891
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]