Structure of PDB 7k7q Chain A Binding Site BS01

Receptor Information
>7k7q Chain A (length=256) 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
ILRDLT
Ligand information
Ligand IDVZG
InChIInChI=1S/C24H26N8O4/c1-25-23(34)20-18(12-19(30-31-20)27-22(33)13-8-9-13)26-16-7-5-6-14(21(16)36-4)15-10-11-17(29-28-15)24(35)32(2)3/h5-7,10-13H,8-9H2,1-4H3,(H,25,34)(H2,26,27,30,33)
InChIKeyYRGAWFHWYYVABX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4ccc(nn4)C(=O)N(C)C)OC)(NC)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn4)C(=O)N(C)C
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC
FormulaC24 H26 N8 O4
Name6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
ChEMBLCHEMBL4803775
DrugBank
ZINC
PDB chain7k7q 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

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PDB7k7q Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		Q597 G598 T599 V603 V640 K642 T687 E688 Y689 V690 G693 R738 N739 L741
Binding residue
(residue number reindexed from 1)		Q18 G19 T20 V24 V35 K37 T82 E83 Y84 V85 G88 R133 N134 L136
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:7k7q, PDBe:7k7q, PDBj:7k7q
PDBsum7k7q
PubMed33370104
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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