Structure of PDB 8tb6 Chain A Binding Site BS01

Receptor Information
>8tb6 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRLRVVLKVLDPSHHD
IALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLR
RERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEG
TSPFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLE
ICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQR
PSFRTILRDLTRL
Ligand information
Ligand IDZOI
InChIInChI=1S/C19H21N5O3/c1-24-10-13(12-8-17(23-18(20)25)21-9-15(12)24)14-4-3-5-16(22-14)19(26-2)6-7-27-11-19/h3-5,8-10H,6-7,11H2,1-2H3,(H3,20,21,23,25)/t19-/m0/s1
InChIKeyLBFKCADAEOIHNK-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)[C@@]4(CCOC4)OC
ACDLabs 12.01COC1(CCOC1)c1nc(ccc1)c1cn(C)c2cnc(NC(N)=O)cc21
CACTVS 3.385CO[C@]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)C4(CCOC4)OC
CACTVS 3.385CO[C]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34
FormulaC19 H21 N5 O3
NameN-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain8tb6 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tb6 Targeting the Tyrosine Kinase 2 (TYK2) Pseudokinase Domain: Discovery of the Selective TYK2 Inhibitor ABBV-712.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Q597 G598 V603 V640 K642 T687 E688 Y689 V690 P694 R738 N739 L741
Binding residue
(residue number reindexed from 1)		Q24 G25 V30 V40 K42 T87 E88 Y89 V90 P94 R138 N139 L141
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:8tb6, PDBe:8tb6, PDBj:8tb6
PDBsum8tb6
PubMed37823891
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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