Structure of PDB 8d6e Chain B Binding Site BS01

Receptor Information
>8d6e Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPRRVSFRGEASEPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSK
EDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEG
GILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLV
HLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQ
GSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSS
ELRSVLVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDQGI
InChIInChI=1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)
InChIKeyARBRHWRTXPWZGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)c1C
CACTVS 3.385Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C)C)C(=O)N)N)C)O
FormulaC18 H20 N4 O2
Name(1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
ChEMBLCHEMBL5199076
DrugBank
ZINC
PDB chain8d6e Chain B Residue 402 [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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PDB8d6e Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V124 T187 C190 F240 D251
Binding residue
(residue number reindexed from 1)		V44 T107 C110 F160 D171
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein 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:8d6e, PDBe:8d6e, PDBj:8d6e
PDBsum8d6e
PubMed35880755
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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