Structure of PDB 8s9a Chain C Binding Site BS01

Receptor Information
>8s9a Chain C (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRQELRVVLKVLDPSHHDIA
LAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRE
RGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTS
PFIKLSDPGVGLGALSREERVERIPWLAPECLPSLSTAMDKWGFGATLLE
ICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQR
PSFRTILRDLT
Ligand information
Ligand IDZSB
InChIInChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1
InChIKeyBWINBHTTZLVXGT-NVXWUHKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CCC3OC)NC4=CC=CN(C4=O)c5ccccn5
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)N[C@@H]3CC[C@H]3OC)NC4=CC=CN(C4=O)c5ccccn5
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[C@@H]5CC[C@H]5OC
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccccn3)nc4n1ncc4C(=O)N[CH]5CC[CH]5OC
ACDLabs 12.01COC1CCC1NC(=O)c1cnn2c(cc(nc12)NC1=CC=CN(c2ccccn2)C1=O)NC
FormulaC23 H24 N8 O3
Name(8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide;
TAK-279
ChEMBLCHEMBL5314423
DrugBank
ZINC
PDB chain8s9a Chain C Residue 901 [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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PDB8s9a Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L595 G596 V603 V640 K642 Y689 V690 G693 P694 V697 R738 L741
Binding residue
(residue number reindexed from 1)		L18 G19 V26 V38 K40 Y87 V88 G91 P92 V95 R136 L139
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8s9a, PDBe:8s9a, PDBj:8s9a
PDBsum8s9a
PubMed37427891
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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