Structure of PDB 6t12 Chain B Binding Site BS01

Receptor Information
>6t12 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 IDM78
InChIInChI=1S/C12H14N2O/c1-7-8(2)14-11-5-4-9(6-10(7)11)12(15)13-3/h4-6,14H,1-3H3,(H,13,15)
InChIKeyUKUPFXPDMYJYSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
OpenEye OEToolkits 2.0.7Cc1c([nH]c2c1cc(cc2)C(=O)NC)C
FormulaC12 H14 N2 O
Name~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000007007377
PDB chain6t12 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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PDB6t12 Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		S378 L380 W428 M434 L439
Binding residue
(residue number reindexed from 1)		S35 L37 W85 M91 L96
Annotation score1
Binding affinityMOAD: ic50=825uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:6t12, PDBe:6t12, PDBj:6t12
PDBsum6t12
PubMed32101404
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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