Structure of PDB 5h17 Chain A Binding Site BS02

Receptor Information

>5h17 Chain A (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 ID

LQE

InChI

InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1

InChIKey

QZUPQRHYHMMHGC-JLMWRMLUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CC(CC2C1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC
CACTVS 3.385	COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1
CACTVS 3.385	COc1cccc(C[C@H]2C[C@H]3Cc4c(C[C@@H]3N(C)C2)cccc4OC)c1
OpenEye OEToolkits 2.0.6	CN1C[C@H](C[C@@H]2[C@@H]1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC

Formula

C23 H29 N O2

Name

(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline

PDB chain

5h17 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5h17 Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
Resolution	2.3 Å
Binding residue (original residue number in PDB)	F97 Y148 N194 D310 Y365 R367 R414
Binding residue (residue number reindexed from 1)	F21 Y72 N118 D227 Y282 R284 R331
Annotation score	1
Binding affinity	MOAD: ic50=0.89uM PDBbind-CN: -logKd/Ki=6.05,IC50=0.89uM BindingDB: IC50=2500nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5h17, PDBe:5h17, PDBj:5h17
PDBsum	5h17
PubMed	28072869
UniProt	O75530\|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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