Structure of PDB 8q4w Chain B Binding Site BS01

Receptor Information
>8q4w Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRS
ARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVF
KIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFP
PDESIDLYQVIHKM
Ligand information
Ligand IDJNC
InChIInChI=1S/C13H11Cl2N5/c1-16-12-11-10(17-13(15)18-12)9(19-20-11)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyULSNLRVQBCXMSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12
OpenEye OEToolkits 2.0.7CNc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl
FormulaC13 H11 Cl2 N5
Name5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
ChEMBL
DrugBank
ZINC
PDB chain8q4w Chain B Residue 601 [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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PDB8q4w Crystal structure of YTHDC1 in complex with Compound 40 (CS_3a)
Resolution1.61 Å
Binding residue
(original residue number in PDB)		K361 S362 N363 N364 N367 W377 S378 W428 P431 M434 D476
Binding residue
(residue number reindexed from 1)		K18 S19 N20 N21 N24 W34 S35 W85 P88 M91 D133
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8q4w, PDBe:8q4w, PDBj:8q4w
PDBsum8q4w
PubMed38787793
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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