Structure of PDB 8q31 Chain A Binding Site BS01

Receptor Information
>8q31 Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRS
ARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPSAKMLGGVFKID
WICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDE
SIDLYQVIHKM
Ligand information
Ligand IDIVR
InChIInChI=1S/C13H13ClN6/c1-16-11-10-12(19-13(14)18-11)20(7-17-10)6-8-4-2-3-5-9(8)15/h2-5,7H,6,15H2,1H3,(H,16,18,19)
InChIKeyDWZUDMXEFPVERH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3N
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3N)cnc12
FormulaC13 H13 Cl N6
Name9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain8q31 Chain A 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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PDB8q31 Crystal structure of YTHDC1 in complex with Compound 12 (ZA_341)
Resolution1.32 Å
Binding residue
(original residue number in PDB)		K361 S362 N363 N364 N367 W377 S378 W428 P431 D476
Binding residue
(residue number reindexed from 1)		K18 S19 N20 N21 N24 W34 S35 W85 P88 D130
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8q31, PDBe:8q31, PDBj:8q31
PDBsum8q31
PubMed38787793
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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