Structure of PDB 5h15 Chain A Binding Site BS02

Receptor Information
>5h15 Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECH
SQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINP
ITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVA
IFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKES
YDYPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPG
KMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVG
KLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASI
WRWDRL
Ligand information
Ligand IDLQD
InChIInChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
InChIKeyCXQQECCQTKSQKN-IRLDBZIGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1CN2C[C@@H]([C@H](C2)c3cn(C)c4ccccc34)N(C)C
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4ccccc4OC
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4ccccc4OC
CACTVS 3.385COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
FormulaC23 H29 N3 O
Name(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
ChEMBLCHEMBL4074159
DrugBank
ZINCZINC000584905614
PDB chain5h15 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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PDB5h15 Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
Resolution2.27 Å
Binding residue
(original residue number in PDB)		F97 Y148 E238 L240 D310 Y365 R367 R414
Binding residue
(residue number reindexed from 1)		F20 Y71 E161 L163 D226 Y281 R283 R330
Annotation score1
Binding affinityMOAD: ic50=1.57uM
PDBbind-CN: -logKd/Ki=5.80,IC50=1.57uM
BindingDB: Ki=600nM,Kd=38000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5h15, PDBe:5h15, PDBj:5h15
PDBsum5h15
PubMed28072869
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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