Structure of PDB 7k7o Chain B Binding Site BS01

Receptor Information
>7k7o Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFHRVDQKEITQLSHLGQGTRTNVYEGRLRELRVVLKVLDPSHHDIALAF
YETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGH
VPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFI
KLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDG
EAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRT
ILRDLTR
Ligand information
Ligand IDVZJ
InChIInChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)
InChIKeyXPHMHCUYKWFASJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncccn4
ACDLabs 12.01COc3c(Nc2c(nnc(NC(C1CC1)=O)c2)C(NC)=O)cccc3c4ncccn4
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4
FormulaC21 H21 N7 O3
Name6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
ChEMBLCHEMBL4804058
DrugBank
ZINC
PDB chain7k7o Chain B 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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PDB7k7o Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		L595 Q597 G598 V640 K642 T687 E688 Y689 V690 E691 G693 R738 L741 S758
Binding residue
(residue number reindexed from 1)		L16 Q18 G19 V35 K37 T82 E83 Y84 V85 E86 G88 R133 L136 S153
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:7k7o, PDBe:7k7o, PDBj:7k7o
PDBsum7k7o
PubMed33370104
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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