Structure of PDB 5h25 Chain B Binding Site BS02

Receptor Information
>5h25 Chain B (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYEC
HSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIIN
PITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLV
AIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKE
SYDYPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKP
GKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQV
GKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDAS
IWRWDRL
Ligand information
Ligand IDLQH
InChIInChI=1S/C17H13FN2/c18-15-8-4-3-7-14(15)16-11-12-5-1-2-6-13(12)17-19-9-10-20(16)17/h1-8,11H,9-10H2
InChIKeyCRASKXTVWBAFRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C=C(N3C2=NCC3)c4ccccc4F
CACTVS 3.385Fc1ccccc1C2=Cc3ccccc3C4=NCCN24
FormulaC17 H13 F N2
Name5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
ChEMBLCHEMBL310238
DrugBank
ZINCZINC000013740204
PDB chain5h25 Chain B Residue 501 [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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PDB5h25 Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
Resolution2.88 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 Y365 R367
Binding residue
(residue number reindexed from 1)		F21 Y72 N118 Y282 R284
Annotation score1
Binding affinityBindingDB: IC50=6040nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5h25, PDBe:5h25, PDBj:5h25
PDBsum5h25
PubMed28092155
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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