Structure of PDB 6szt Chain B Binding Site BS01

Receptor Information
>6szt 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 IDM4Q
InChIInChI=1S/C11H13N3O2S/c1-14(5-8-2-3-17-7-8)6-9-4-10(15)13-11(16)12-9/h2-3,7H,4-6H2,1H3,(H,13,15,16)
InChIKeyMSXKBXFEBNYDJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2
CACTVS 3.385CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2
FormulaC11 H13 N3 O2 S
Name6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain6szt 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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PDB6szt Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K361 N363 W377 S378 T379 L380 R404 W428 L430 M434 L439 D476
Binding residue
(residue number reindexed from 1)		K18 N20 W34 S35 T36 L37 R61 W85 L87 M91 L96 D133
Annotation score1
Binding affinityMOAD: ic50=1926uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:6szt, PDBe:6szt, PDBj:6szt
PDBsum6szt
PubMed32101404
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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