Structure of PDB 8tb5 Chain B Binding Site BS01

Receptor Information
>8tb5 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 IDZOQ
InChIInChI=1S/C19H20N4O3S/c1-23(2)27(25,26)14-5-3-4-13(8-14)16-10-20-17-11-21-18(9-15(16)17)22-19(24)12-6-7-12/h3-5,8-12,20H,6-7H2,1-2H3,(H,21,22,24)
InChIKeyMWLYDRPVHZEGMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cccc(c1)c2c[nH]c3c2cc(nc3)NC(=O)C4CC4
CACTVS 3.385CN(C)[S](=O)(=O)c1cccc(c1)c2c[nH]c3cnc(NC(=O)C4CC4)cc23
ACDLabs 12.01CN(C)S(=O)(=O)c1cccc(c1)c1c[NH]c2cnc(cc21)NC(=O)C1CC1
FormulaC19 H20 N4 O3 S
NameN-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8tb5 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tb5 Targeting the Tyrosine Kinase 2 (TYK2) Pseudokinase Domain: Discovery of the Selective TYK2 Inhibitor ABBV-712.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		G598 V603 V640 K642 T687 E688 Y689 V690 R738 N739 L741 S758
Binding residue
(residue number reindexed from 1)		G19 V24 V35 K37 T82 E83 Y84 V85 R133 N134 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:8tb5, PDBe:8tb5, PDBj:8tb5
PDBsum8tb5
PubMed37823891
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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