Structure of PDB 5u5t Chain A Binding Site BS02

Receptor Information
>5u5t Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHS
QGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPI
TMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAI
FGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESY
DYFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKM
EDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKL
YVWDLEVECTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL
Ligand information
Ligand ID7W7
InChIInChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1
InChIKeyLRVQENWFPVOJJS-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO3
CACTVS 3.385NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N
CACTVS 3.385NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23
ACDLabs 12.01c2(CC1CN(CCC1)C(=N)\N)cccc3c2OCO3
FormulaC14 H19 N3 O2
Name(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
ChEMBL
DrugBank
ZINCZINC000584905400
PDB chain5u5t Chain A 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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PDB5u5t Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 D310 Y365 R367
Binding residue
(residue number reindexed from 1)		F19 Y70 N116 D224 Y279 R281
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
BindingDB: IC50=1600nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u5t, PDBe:5u5t, PDBj:5u5t
PDBsum5u5t
PubMed27992714
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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