Structure of PDB 6szx Chain B Binding Site BS01

Receptor Information
>6szx 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 IDM4K
InChIInChI=1S/C15H17N3O2/c19-14-8-12(16-15(20)17-14)10-18(13-6-7-13)9-11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,17,19,20)
InChIKeyDKPZCWNOVJTLGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN(CC2=NC(=O)NC(=O)C2)C3CC3
CACTVS 3.385O=C1CC(=NC(=O)N1)CN(Cc2ccccc2)C3CC3
FormulaC15 H17 N3 O2
Name6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain6szx 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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PDB6szx Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		K361 N363 W377 S378 L380 R404 W428 P431 M434 D476
Binding residue
(residue number reindexed from 1)		K18 N20 W34 S35 L37 R61 W85 P88 M91 D133
Annotation score1
Binding affinityMOAD: Kd=58uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:6szx, PDBe:6szx, PDBj:6szx
PDBsum6szx
PubMed32101404
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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