Structure of PDB 5u6d Chain A Binding Site BS01

Receptor Information
>5u6d 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 ID7XG
InChIInChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1
InChIKeyBHCIUNLNTMWBGM-VWNXMTODSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1CN2CC(C(C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F
OpenEye OEToolkits 2.0.6Cc1cccc(c1CN2C[C@@H]([C@H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F
CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
ACDLabs 12.01c4cc(C)c(CN3CC(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)c(c4)F
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
FormulaC25 H30 F N5 O
Name2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
ChEMBLCHEMBL4068192
DrugBank
ZINC
PDB chain5u6d 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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PDB5u6d SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		P95 F97 Y148 E238 L240 D310 Y365 R367
Binding residue
(residue number reindexed from 1)		P14 F16 Y67 E157 L159 D229 Y284 R286
Annotation score1
Binding affinityMOAD: Ki=2.6nM
PDBbind-CN: -logKd/Ki=8.59,Ki=2.6nM
BindingDB: Ki=2.6nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u6d, PDBe:5u6d, PDBj:5u6d
PDBsum5u6d
PubMed28254486
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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