Structure of PDB 8k2e Chain B Binding Site BS01

Receptor Information
>8k2e 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]
GSTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFR
SARSVILIFSVRESGKFQGFARLSSESHHGSPIHWVLPAGMSAKMLGGVF
KIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFP
PDESIDLYQVIHKM
Ligand information
Ligand IDVIM
InChIInChI=1S/C13H8ClFO3/c14-10-2-1-3-11(12(10)13(16)17)18-9-6-4-8(15)5-7-9/h1-7H,(H,16,17)
InChIKeyXDDFAQWRNVXRFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C(=O)O)Oc2ccc(cc2)F
CACTVS 3.385OC(=O)c1c(Cl)cccc1Oc2ccc(F)cc2
FormulaC13 H8 Cl F O3
Name2-chloranyl-6-(4-fluoranylphenoxy)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8k2e 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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PDB8k2e PocketFlow is a data-and-knowledge-driven structure-based molecular generative model
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S362 N363 N367 W377 S378 W428 L430 P431 M434 L439
Binding residue
(residue number reindexed from 1)		S20 N21 N25 W35 S36 W85 L87 P88 M91 L96
Annotation score1
External links
PDB RCSB:8k2e, PDBe:8k2e, PDBj:8k2e
PDBsum8k2e
PubMed
UniProtQ96MU7|YTDC1_HUMAN YTH domain-containing protein 1 (Gene Name=YTHDC1)

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