Structure of PDB 5u8f Chain A Binding Site BS01

Receptor Information
>5u8f Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGE
IRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQ
CIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGG
VEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYN
PNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCW
KPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGN
QVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDD
ASIWRWDR
Ligand information
Ligand ID82G
InChIInChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
InChIKeyXAWMNFFOVCNWGF-OIBXWCBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)C4CCc5c4c(ccc5)F
CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)[C@H]4CCc5cccc(F)c45
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)[CH]4CCc5cccc(F)c45
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)[C@H]4CCc5c4c(ccc5)F
ACDLabs 12.01c1c2c(ccc1)n(cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C
FormulaC24 H28 F N3
Name(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
ChEMBLCHEMBL4080018
DrugBank
ZINC
PDB chain5u8f 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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PDB5u8f SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Resolution1.343 Å
Binding residue
(original residue number in PDB)		F97 Y148 L240 D310 Y365 R367 R414
Binding residue
(residue number reindexed from 1)		F16 Y67 L159 D229 Y284 R286 R333
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
BindingDB: Ki=11nM,Kd=10.0nM,IC50=290nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u8f, PDBe:5u8f, PDBj:5u8f
PDBsum5u8f
PubMed28254486
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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