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BioLiP

Structure of PDB 8q2v Chain B Binding Site BS01

Receptor Information
>8q2v 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 IDIUQ
InChIInChI=1S/C11H14ClN5O/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3,(H,13,15,16)
InChIKeyCJMFCWBNWSFXRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)[C@@H]3CCCCO3
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)[CH]3CCCCO3
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)[C@@H]3CCCCO3
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)C3CCCCO3
FormulaC11 H14 Cl N5 O
Name2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain8q2v 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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PDB8q2v Crystal structure of YTHDC1 in complex with Compound 7 (ZA_560)
Resolution1.71 Å
Binding residue
(original residue number in PDB)		S362 N363 N364 N367 W377 S378 W428 D476
Binding residue
(residue number reindexed from 1)		S19 N20 N21 N24 W34 S35 W85 D133
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8q2v, PDBe:8q2v, PDBj:8q2v
PDBsum8q2v
PubMed38787793
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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