Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T44916 | Target Info | |||
| Target Name | Embryonic ectoderm development protein (EED) | ||||
| Synonyms | hEED; WD protein associating with integrin cytoplasmic tails 1; WAIT-1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | EED | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (3r,4s)-1-[(2-Methoxyphenyl)methyl]-N,N-Dimethyl-4-(1-Methylindol-3-Yl)pyrrolidin-3-Amine | Ligand Info | |||
| Canonical SMILES | CN1C=C(C2=CC=CC=C21)C3CN(CC3N(C)C)CC4=CC=CC=C4OC | ||||
| InChI | 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 | ||||
| InChIKey | CXQQECCQTKSQKN-IRLDBZIGSA-N | ||||
| PubChem Compound ID | 124037093 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5U69 Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | ||||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [1] |
| PDB Sequence |
FKCVNSLKED
91 HNQPLFGVQF101 NWHSKEGDPL111 VFATVGSNRV121 TLYECHSQGE131 IRLLQSYVDA 141 DADENFYTCA151 WTYDSNTSHP161 LLAVAGSRGI171 IRIINPITMQ181 CIKHYVGHGN 191 AINELKFHPR201 DPNLLLSVSK211 DHALRLWNIQ221 TDTLVAIFGG231 VEGHRDEVLS 241 ADYDLLGEKI251 MSCGMDHSLK261 LWRINSKRMM271 NAIKESYDYN281 PNKTNRPFIS 291 QKIHFPDFST301 RDIHRNYVDC311 VRWLGDLILS321 KSCENAIVCW331 KPGKMEDDID 341 KIKPSESNVT351 ILGRFDYSQC361 DIWYMRFSMD371 FWQKMLALGN381 QVGKLYVWDL 391 EVEDPHKAKC401 TTLTHHKCGA411 AIRQTSFSRD421 SSILIAVCDD431 ASIWRWDR |
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| PDB ID: 5H15 EED in complex with PRC2 allosteric inhibitor EED709 | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [2] |
| PDB Sequence |
CKYSFKCVNS
87 LKEDHNQPLF97 GVQFNWHSKE107 GDPLVFATVG117 SNRVTLYECH127 SQGEIRLLQS 137 YVDADADENF147 YTCAWTYDSN157 TSHPLLAVAG167 SRGIIRIINP177 ITMQCIKHYV 187 GHGNAINELK197 FHPRDPNLLL207 SVSKDHALRL217 WNIQTDTLVA227 IFGGVEGHRD 237 EVLSADYDLL247 GEKIMSCGMD257 HSLKLWRINS267 KRMMNAIKES277 YDYPFISQKI 294 HFPDFSTRDI304 HRNYVDCVRW314 LGDLILSKSC324 ENAIVCWKPG334 KMEDDIDKIK 344 PSESNVTILG354 RFDYSQCDIW364 YMRFSMDFWQ374 KMLALGNQVG384 KLYVWDLEVE 394 DPHKAKCTTL404 THHKCGAAIR414 QTSFSRDSSI424 LIAVCDDASI434 WRWDRL |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg Med Chem Lett. 2017 Apr 1;27(7):1576-1583. | ||||
| REF 2 | Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED. PLoS One. 2017 Jan 10;12(1):e0169855. | ||||
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