Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: MAK683 | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683) | PDB:7QK4 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| 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 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDRL440 |
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| Ligand Name: Astemizole | Ligand Info | |||||
| Structure Description | Crystal structure of human EED | PDB:7KXT | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRLR
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| Ligand Name: N-Trimethyllysine | Ligand Info | |||||
| Structure Description | Structure of human PRC2-EZH1 containing phosphorylated SUZ12 | PDB:7TD5 | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [3] |
| PDB Sequence |
SWSHPQFEKC
78 KYSFKCVNSL88 KEDHNQPLFG98 VQFNWHSKEG108 DPLVFATVGS118 NRVTLYECHS 128 QGEIRLLQSY138 VDADADENFY148 TCAWTYDSNT158 SHPLLAVAGS168 RGIIRIINPI 178 TMQCIKHYVG188 HGNAINELKF198 HPRDPNLLLS208 VSKDHALRLW218 NIQTDTLVAI 228 FGGVEGHRDE238 VLSADYDLLG248 EKIMSCGMDH258 SLKLWRINSK268 RMMNAIKESY 278 DYNPNKTNRP288 FISQKIHFPD298 FSTRDIHRNY308 VDCVRWLGDL318 ILSKSCENAI 328 VCWKPGKMED338 DIDKIKPSES348 NVTILGRFDY358 SQCDIWYMRF368 SMDFWQKMLA 378 LGNQVGKLYV388 WDLEVEDPHK398 AKCTTLTHHK408 CGAAIRQTSF418 SRDSSILIAV 428 CDDASIWRWD438 RLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M3L or .M3L2 or .M3L3 or :3M3L;style chemicals stick;color identity;select .B:97 or .B:148 or .B:194 or .B:363 or .B:364 or .B:365 or .B:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: US11091495, Example 169 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF EED WITH MRTX-1919 | PDB:7SI5 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
YSFKCVNSLK
89 EDHNQPLFGV99 QFNWHSKEGD109 PLVFATVGSN119 RVTLYECHSQ129 GEIRLLQSYV 139 DADADENFYT149 CAWTYDSNTS159 HPLLAVAGSR169 GIIRIINPIT179 MQCIKHYVGH 189 GNAINELKFH199 PRDPNLLLSV209 SKDHALRLWN219 IQTDTLVAIF229 GGVEGHRDEV 239 LSADYDLLGE249 KIMSCGMDHS259 LKLWRINSKR269 MMNAIKESYD279 YNPNKTNRPF 289 ISQKIHFPDF299 STRDIHRNYV309 DCVRWLGDLI319 LSKSCENAIV329 CWKPGKMEDD 339 IDKIKPSESN349 VTILGRFDYS359 QCDIWYMRFS369 MDFWQKMLAL379 GNQVGKLYVW 389 DLEVEDPHKA399 KCTTLTHHKC409 GAAIRQTSFS419 RDSSILIAVC429 DDASIWRWDR 439 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9L0 or .9L02 or .9L03 or :39L0;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:211 or .A:238 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: US11091495, Example 173 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF EED WITH MRTX-2219 | PDB:7SI4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
SFKCVNSLKE
90 DHNQPLFGVQ100 FNWHSKEGDP110 LVFATVGSNR120 VTLYECHSQG130 EIRLLQSYVD 140 ADADENFYTC150 AWTYDSNTSH160 PLLAVAGSRG170 IIRIINPITM180 QCIKHYVGHG 190 NAINELKFHP200 RDPNLLLSVS210 KDHALRLWNI220 QTDTLVAIFG230 GVEGHRDEVL 240 SADYDLLGEK250 IMSCGMDHSL260 KLWRINSKRM270 MNAIKESYDY280 NPNKTNRPFI 290 SQKIHFPDFS300 TRDIHRNYVD310 CVRWLGDLIL320 SKSCENAIVC330 WKPGKMEDDI 340 DKIKPSESNV350 TILGRFDYSQ360 CDIWYMRFSM370 DFWQKMLALG380 NQVGKLYVWD 390 LEVEDPHKAK400 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDRL 440
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JL or .9JL2 or .9JL3 or :39JL;style chemicals stick;color identity;select .A:95 or .A:97 or .A:146 or .A:148 or .A:194 or .A:211 or .A:238 or .A:240 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,4s)-1-[(1s)-7-Fluoro-2,3-Dihydro-1h-Inden-1-Yl]-N,N-Dimethyl-4-{4-[4-(Methylsulfonyl)piperazin-1-Yl]phenyl}pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | PDB:5K0M | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [6] |
| 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 ASIWRWDRL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6PU or .6PU2 or .6PU3 or :36PU;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,4s)-1-[(2-Methoxyphenyl)methyl]-N,N-Dimethyl-4-(1-Methylindol-3-Yl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | PDB:5U69 | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQD or .LQD2 or .LQD3 or :3LQD;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand 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 | Ligand Info | |||||
| Structure Description | Polycomb protein EED in complex with inhibitor: (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 | PDB:5U8F | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82G or .82G2 or .82G3 or :382G;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,4s)-1-[(2-Bromo-6-Fluorophenyl)methyl]-N,N-Dimethyl-4-(1-Methyl-1h-Indol-3-Yl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | PDB:5U8A | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82D or .82D2 or .82D3 or :382D;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide | Ligand Info | |||||
| Structure Description | Polycomb protein EED in complex with inhibitor: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide | PDB:5U6D | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7XG or .7XG2 or .7XG3 or :37XG;style chemicals stick;color identity;select .A:95 or .A:97 or .A:146 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | Structure of EED bound to inhibitor 1056 | PDB:6W7G | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
SFKCVNSLKE
90 DHNQPLFGVQ100 FNWHSKEGDP110 LVFATVGSNR120 VTLYECHSQG130 EIRLLQSYVD 140 ADADENFYTC150 AWTYDSNTSH160 PLLAVAGSRG170 IIRIINPITM180 QCIKHYVGHG 190 NAINELKFHP200 RDPNLLLSVS210 KDHALRLWNI220 QTDTLVAIFG230 GVEGHRDEVL 240 SADYDLLGEK250 IMSCGMDHSL260 KLWRINSKRM270 MNAIKESYDY280 NPNKTNRPFI 290 SQKIHFPDFS300 TRDIHRNYVD310 CVRWLGDLIL320 SKSCENAIVC330 WKPGKMEDDI 340 DKIKPSESNV350 TILGRFDYSQ360 CDIWYMRFST370 DFWQKMLALG380 NQVGKLYVWD 390 LEVEDPHKAK400 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDR |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q3A or .Q3A2 or .Q3A3 or :3Q3A;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:146 or .A:148 or .A:193 or .A:194 or .A:195 or .A:199 or .A:201 or .A:202 or .A:205 or .A:211 or .A:212 or .A:213 or .A:214 or .A:216 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:240 or .A:241 or .A:247 or .A:248 or .A:249 or .A:250 or .A:265 or .A:266 or .A:270 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:293 or .A:295 or .A:310 or .A:311 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO95
4.308
PHE97
2.630
GLY98
4.787
ASN146
3.391
TYR148
2.701
ILE193
4.754
ASN194
1.918
GLU195
4.535
HIS199
3.033
ARG201
2.684
ASP202
2.033
LEU205
3.063
LYS211
2.834
ASP212
3.383
HIS213
4.227
ALA214
2.611
ARG216
4.147
ILE228
3.011
PHE229
4.223
GLY230
2.698
GLY231
3.201
VAL232
2.658
LEU240
3.202
SER241
4.765
LEU247
3.261
GLY248
2.626
GLU249
3.158
LYS250
4.833
ILE265
2.737
ASN266
3.035
MET270
4.965
MET271
2.245
ASN272
3.834
ILE274
3.080
LYS275
3.352
TYR278
3.279
LYS293
2.664
HIS295
3.990
ASP310
2.560
CYS311
4.640
TRP364
4.206
TYR365
2.635
MET366
3.196
ARG367
3.153
ARG414
2.984
GLN415
4.240
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| Ligand Name: 15-[(5-Fluoro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one | Ligand Info | |||||
| Structure Description | Structure of EED bound to EEDi-4259 | PDB:7MSB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
SFKCVNSLKE
90 DHNQPLFGVQ100 FNWHSKEGDP110 LVFATVGSNR120 VTLYECHSQG130 EIRLLQSYVD 140 ADADENFYTC150 AWTYDSNTSH160 PLLAVAGSRG170 IIRIINPITM180 QCIKHYVGHG 190 NAINELKFHP200 RDPNLLLSVS210 KDHALRLWNI220 QTDTLVAIFG230 GVEGHRDEVL 240 SADYDLLGEK250 IMSCGMDHSL260 KLWRINSKRM270 MNAIKESYDY280 NPNKTNRPFI 290 SQKIHFPDFS300 TRDIHRNYVD310 CVRWLGDLIL320 SKSCENAIVC330 WKPGKMEDDI 340 DKIKPSESNV350 TILGRFDYSQ360 CDIWYMRFST370 DFWQKMLALG380 NQVGKLYVWD 390 LEVEDPHKAK400 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDR |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZNG or .ZNG2 or .ZNG3 or :3ZNG;style chemicals stick;color identity;select .A:95 or .A:97 or .A:146 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | Structure of EED bound to inhibitor 5285 | PDB:6W7F | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
SFKCVNSLKE
90 DHNQPLFGVQ100 FNWHSKEGDP110 LVFATVGSNR120 VTLYECHSQG130 EIRLLQSYVD 140 ADADENFYTC150 AWTYDSNTSH160 PLLAVAGSRG170 IIRIINPITM180 QCIKHYVGHG 190 NAINELKFHP200 RDPNLLLSVS210 KDHALRLWNI220 QTDTLVAIFG230 GVEGHRDEVL 240 SADYDLLGEK250 IMSCGMDHSL260 KLWRINSKRM270 MNAIKESYDY280 NPNKTNRPFI 290 SQKIHFPDFS300 TRDIHRNYVD310 CVRWLGDLIL320 SKSCENAIVC330 WKPGKMEDDI 340 DKIKPSESNV350 TILGRFDYSQ360 CDIWYMRFST370 DFWQKMLALG380 NQVGKLYVWD 390 LEVEDPHKAK400 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDR |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q3D or .Q3D2 or .Q3D3 or :3Q3D;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:148 or .A:149 or .A:193 or .A:194 or .A:195 or .A:199 or .A:201 or .A:202 or .A:205 or .A:211 or .A:240 or .A:241 or .A:247 or .A:248 or .A:249 or .A:265 or .A:266 or .A:270 or .A:271 or .A:272 or .A:274 or .A:275 or .A:278 or .A:310 or .A:311 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO95
3.148
PHE97
2.616
GLY98
4.631
TYR148
2.516
THR149
4.929
ILE193
4.722
ASN194
1.846
GLU195
4.501
HIS199
2.893
ARG201
3.417
ASP202
2.192
LEU205
2.993
LYS211
2.852
LEU240
3.120
SER241
4.877
LEU247
3.026
GLY248
3.005
GLU249
3.433
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| Ligand Name: 9-(2,2-Difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one | Ligand Info | |||||
| Structure Description | Structure of EED bound to EEDi-6068 | PDB:7MSD | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
SFKCVNSLKE
90 DHNQPLFGVQ100 FNWHSKEGDP110 LVFATVGSNR120 VTLYECHSQG130 EIRLLQSYVD 140 ADADENFYTC150 AWTYDSNTSH160 PLLAVAGSRG170 IIRIINPITM180 QCIKHYVGHG 190 NAINELKFHP200 RDPNLLLSVS210 KDHALRLWNI220 QTDTLVAIFG230 GVEGHRDEVL 240 SADYDLLGEK250 IMSCGMDHSL260 KLWRINSKRM270 MNAIKESYDY280 NPNKTNRPFI 290 SQKIHFPDFS300 TRDIHRNYVD310 CVRWLGDLIL320 SKSCENAIVC330 WKPGKMEDDI 340 DKIKPSESNV350 TILGRFDYSQ360 CDIWYMRFST370 DFWQKMLALG380 NQVGKLYVWD 390 LEVEDPHKAK400 CTTLTHHKCG410 AAIRQTSFSR420 DSSILIAVCD430 DASIWRWDR |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMY or .ZMY2 or .ZMY3 or :3ZMY;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:146 or .A:148 or .A:149 or .A:193 or .A:194 or .A:195 or .A:211 or .A:240 or .A:241 or .A:310 or .A:311 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO95
3.495
PHE97
2.530
GLY98
4.745
ASN146
3.485
TYR148
2.796
THR149
4.961
ILE193
4.640
ASN194
1.938
GLU195
4.445
LYS211
2.764
LEU240
3.210
|
|||||
| Ligand Name: (3r)-3-[(2h-1,3-Benzodioxol-4-Yl)methyl]piperidine-1-Carboximidamide | Ligand Info | |||||
| Structure Description | Crystal structure of EED in complex with H3K27Me3 peptide and 3-(benzo[d][1,3]dioxol-4-ylmethyl)piperidine-1-carboximidamide | PDB:5U5T | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
KYSFKCVNSL
88 KEDHNQPLFG98 VQFNWHSKEG108 DPLVFATVGS118 NRVTLYECHS128 QGEIRLLQSY 138 VDADADENFY148 TCAWTYDSNT158 SHPLLAVAGS168 RGIIRIINPI178 TMQCIKHYVG 188 HGNAINELKF198 HPRDPNLLLS208 VSKDHALRLW218 NIQTDTLVAI228 FGGVEGHRDE 238 VLSADYDLLG248 EKIMSCGMDH258 SLKLWRINSK268 RMMNAIKESY278 DYFISQKIHF 296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM336 EDDIDKIKPS 346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL386 YVWDLEVECT 402 TLTHHKCGAA412 IRQTSFSRDS422 SILIAVCDDA432 SIWRWDRL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7W7 or .7W72 or .7W73 or :37W7;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (6s)-6-[(2-Fluoro-5-Methoxyphenyl)methyl]-1-(Propan-2-Yl)-5,6,7,8-Tetrahydroimidazo[1,5-A]pyridin-3-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of EED in complex with 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | PDB:5U5H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
KYSFKCVNSL
88 KEDHNQPLFG98 VQFNWHSKEG108 DPLVFATVGS118 NRVTLYECHS128 QGEIRLLQSY 138 VDADADENFY148 TCAWTYDSNT158 SHPLLAVAGS168 RGIIRIINPI178 TMQCIKHYVG 188 HGNAINELKF198 HPRDPNLLLS208 VSKDHALRLW218 NIQTDTLVAI228 FGGVEGHRDE 238 VLSADYDLLG248 EKIMSCGMDH258 SLKLWRINSK268 RMMNAIKESY278 DYNPNKTNRP 288 FISQKIHFPD298 FSTRDIHRNY308 VDCVRWLGDL318 ILSKSCENAI328 VCWKPGKMED 338 DIDKIKPSES348 NVTILGRFDY358 SQCDIWYMRF368 SMDFWQKMLA378 LGNQVGKLYV 388 WDLEVCTTLT405 HHKCGAAIRQ415 TSFSRDSSIL425 IAVCDDASIW435 RWDRL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VV or .7VV2 or .7VV3 or :37VV;style chemicals stick;color identity;select .A:97 or .A:98 or .A:146 or .A:148 or .A:193 or .A:194 or .A:195 or .A:211 or .A:238 or .A:240 or .A:241 or .A:256 or .A:310 or .A:311 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (6s)-6-[(2h-1,3-Benzodioxol-4-Yl)methyl]-5,6,7,8-Tetrahydroimidazo[1,5-A]pyridin-3-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | PDB:5U62 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [10] |
| PDB Sequence |
KYSFKCVNSL
88 KEDHNQPLFG98 VQFNWHSKEG108 DPLVFATVGS118 NRVTLYECHS128 QGEIRLLQSY 138 VDADADENFY148 TCAWTYDSNT158 SHPLLAVAGS168 RGIIRIINPI178 TMQCIKHYVG 188 HGNAINELKF198 HPRDPNLLLS208 VSKDHALRLW218 NIQTDTLVAI228 FGGVEGHRDE 238 VLSADYDLLG248 EKIMSCGMDH258 SLKLWRINSK268 RMMNAIKESY278 DYRPFISQKI 294 HFPDFSTRDI304 HRNYVDCVRW314 LGDLILSKSC324 ENAIVCWKPG334 KMEDDIDKIK 344 PSESNVTILG354 RFDYSQCDIW364 YMRFSMDFWQ374 KMLALGNQVG384 KLYVWDLEVC 401 TTLTHHKCGA411 AIRQTSFSRD421 SSILIAVCDD431 ASIWRWDRL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7WD or .7WD2 or .7WD3 or :37WD;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3-(3,5-Dimethylpyrazol-1-Yl)-4-Nitro-Phenyl]-3,4-Dihydro-1h-Isoquinoline | Ligand Info | |||||
| Structure Description | EED in complex with an allosteric PRC2 inhibitor EED666 | PDB:5H14 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
KKCKYSFKCV
85 NSLKEDHNQP95 LFGVQFNWHS105 KEGDPLVFAT115 VGSNRVTLYE125 CHSQGEIRLL 135 QSYVDADADE145 NFYTCAWTYD155 SNTSHPLLAV165 AGSRGIIRII175 NPITMQCIKH 185 YVGHGNAINE195 LKFHPRDPNL205 LLSVSKDHAL215 RLWNIQTDTL225 VAIFGGVEGH 235 RDEVLSADYD245 LLGEKIMSCG255 MDHSLKLWRI265 NSKRMMNAIK275 ESYDYNPNKT 285 NRPFISQKIH295 FPDFSTRDIH305 RNYVDCVRWL315 GDLILSKSCE325 NAIVCWKPGK 335 MEDDIDKIKP345 SESNVTILGR355 FDYSQCDIWY365 MRFSMDFWQK375 MLALGNQVGK 385 LYVWDLEVED395 PHKAKCTTLT405 HHKCGAAIRQ415 TSFSRDSSIL425 IAVCDDASIW 435 RWDRL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQB or .LQB2 or .LQB3 or :3LQB;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:240 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Benzyl-5-[(furan-2-ylmethyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor EED162 | PDB:5H19 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| 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 YDYNPPFISQ 292 KIHFPDFSTR302 DIHRNYVDCV312 RWLGDLILSK322 SCENAIVCWK332 PGKMEDDIDK 342 IKPSESNVTI352 LGRFDYSQCD362 IWYMRFSMDF372 WQKMLALGNQ382 VGKLYVWDLE 392 VEKAKCTTLT405 HHKCGAAIRQ415 TSFSRDSSIL425 IAVCDDASIW435 RWDRL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQF or .LQF2 or .LQF3 or :3LQF;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine | Ligand Info | |||||
| Structure Description | Crystal structure of EED in complex with EZH2 peptide and compound 11# | PDB:6LO2 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [12] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EJU or .EJU2 or .EJU3 or :3EJU;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor EED210 | PDB:5H17 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYPFISQK 293 IHFPDFSTRD303 IHRNYVDCVR313 WLGDLILSKS323 CENAIVCWKP333 GKMEDDIDKI 343 KPSESNVTIL353 GRFDYSQCDI363 WYMRFSMDFW373 QKMLALGNQV383 GKLYVWDLEV 393 EDPHKAKCTT403 LTHHKCGAAI413 RQTSFSRDSS423 ILIAVCDDAS433 IWRWDRL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQE or .LQE2 or .LQE3 or :3LQE;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:256 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r)-3-[(3-Methoxyphenyl)methyl]piperidine | Ligand Info | |||||
| Structure Description | Crystal structure of EED in complex with 3-(3-methoxybenzyl)piperidine hydrochloride | PDB:5U5K | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [10] |
| PDB Sequence |
KYSFKCVNSL
88 KEDHNQPLFG98 VQFNWHSKEG108 DPLVFATVGS118 NRVTLYECHS128 QGEIRLLQSY 138 VDADADENFY148 TCAWTYDSNT158 SHPLLAVAGS168 RGIIRIINPI178 TMQCIKHYVG 188 HGNAINELKF198 HPRDPNLLLS208 VSKDHALRLW218 NIQTDTLVAI228 FGGVEGHRDE 238 VLSADYDLLG248 EKIMSCGMDH258 SLKLWRINSK268 RMMNAIKESY278 DYNPNKTNRP 288 FISQKIHFPD298 FSTRDIHRNY308 VDCVRWLGDL318 ILSKSCENAI328 VCWKPGKMED 338 DIDKIKPSES348 NVTILGRFDY358 SQCDIWYMRF368 SMDFWQKMLA378 LGNQVGKLYV 388 WDLEVEDKCT402 TLTHHKCGAA412 IRQTSFSRDS422 SILIAVCDDA432 SIWRWDRL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7VY or .7VY2 or .7VY3 or :37VY;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(Furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor compound 8 | PDB:5H24 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [13] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQG or .LQG2 or .LQG3 or :3LQG;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:241 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(2-Fluoro-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor compound 11 | PDB:5H25 | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [13] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQH or .LQH2 or .LQH3 or :3LQH;style chemicals stick;color identity;select .A:97 or .A:146 or .A:148 or .A:194 or .A:211 or .A:365 or .A:367 or .A:414; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: US9580437, Example 12 | Ligand Info | |||||
| Structure Description | EED in complex with a triazolopyrimidine | PDB:6SFB | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [14] |
| 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 ECTTLTHHKC409 GAAIRQTSFS419 RDSSILIAVC429 DDASIWRWDR439 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9W or .L9W2 or .L9W3 or :3L9W;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor compound 6 | PDB:7QJG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKR or .EKR2 or .EKR3 or :3EKR;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:364 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: US9580437, Example 11 | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor compound 7 | PDB:7QJU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYPFISQK 293 IHFPDFSTRD303 IHRNYVDCVR313 WLGDLILSKS323 CENAIVCWKP333 GKMEDDIDKI 343 KPSESNVTIL353 GRFDYSQCDI363 WYMRFSMDFW373 QKMLALGNQV383 GKLYVWDLEV 393 EDPHKAKCTT403 LTHHKCGAAI413 RQTSFSRDSS423 ILIAVCDDAS433 IWRWDRL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKF or .EKF2 or .EKF3 or :3EKF;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Furan-2-Ylmethyl)-8-(4-Methylsulfonylphenyl)-[1,2,4]triazolo[4,3-C]pyrimidin-5-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of EED [G255D] in complex with EZH2 peptide and EED226 compound | PDB:5WUK | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [15] |
| PDB Sequence |
KKCKYSFKCV
85 NSLKEDHNQP95 LFGVQFNWHS105 KEGDPLVFAT115 VGSNRVTLYE125 CHSQGEIRLL 135 QSYVDADADE145 NFYTCAWTYD155 SNTSHPLLAV165 AGSRGIIRII175 NPITMQCIKH 185 YVGHGNAINE195 LKFHPRDPNL205 LLSVSKDHAL215 RLWNIQTDTL225 VAIFGGVEGH 235 RDEVLSADYD245 LLGEKIMSCD255 MDHSLKLWRI265 NSKRMMNAIK275 ESYDYNPNKT 285 NRPFISQKIH295 FPDFSTRDIH305 RNYVDCVRWL315 GDLILSKSCE325 NAIVCWKPGK 335 MEDDIDKIKP345 SESNVTILGR355 FDYSQCDIWY365 MRFSMDFWQK375 MLALGNQVGK 385 LYVWDLEVED395 PHKAKCTTLT405 HHKCGAAIRQ415 TSFSRDSSIL425 IAVCDDASIW 435 RWDRLR
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73K or .73K2 or .73K3 or :373K;style chemicals stick;color identity;select .A:95 or .A:97 or .A:148 or .A:194 or .A:211 or .A:238 or .A:240 or .A:310 or .A:365 or .A:366 or .A:367 or .A:414 or .A:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ethyl dimethyl ammonio propane sulfonate | Ligand Info | |||||
| Structure Description | Crystal structure of Eed in complex with NDSB-195 | PDB:3IJC | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
YSFKCVNSLK
89 EDHNQPLFGV99 QFNWHSKLVF113 ATVGSNRVTL123 YECHSQGEIR133 LLQSYVDADA 143 DENFYTCAWT153 YDSNTSHPLL163 AVAGSRGIIR173 IINPITMQCI183 KHYVGHGNAI 193 NELKFHPRDP203 NLLLSVSKDH213 ALRLWNIQTD223 TLVAIFGGVE233 GHRDEVLSAD 243 YDLLGEKIMS253 CGMDHSLKLW263 RINSKRMMNA273 IKESYDYNPN283 KTNRPFISQK 293 IHFPDFSTRD303 IHRNYVDCVR313 WLGDLILSKS323 CENAIVCWKP333 GKMEDDIDKI 343 KPSESNVTIL353 GRFDYSQCDI363 WYMRFSTDFW373 QKMLALGNQV383 GKLYVWDLEV 393 EDPHKAKCTT403 LTHHKCGAAI413 RQTSFSRDSS423 ILIAVCDDAS433 IWRWDRL |
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDS or .NDS2 or .NDS3 or :3NDS;style chemicals stick;color identity;select .A:97 or .A:148 or .A:194 or .A:238 or .A:240 or .A:363 or .A:364 or .A:365 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5,8-Dichloro-2-[(4-Ethyl-6-Methyl-2-Oxo-1,2-Dihydropyridin-3-Yl)methyl]-7-({1-[(2r)-2-Hydroxypropanoyl]piperidin-4-Yl}oxy)-3,4-Dihydroisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Structure of Hs/AcPRC2 in complex with a pyridone inhibitor | PDB:5IJ7 | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | Yes | [17] |
| PDB Sequence |
SFKCVNSLKE
76 DHNQPLFGVQ86 FNWHSKEGDP96 LVFATVGSNR106 VTLYECHSQG116 EIRLLQSYVD 126 ADADENFYTC136 AWTYDSNTSH146 PLLAVAGSRG156 IIRIINPITM166 QCIKHYVGHG 176 NAINELKFHP186 RDPNLLLSVS196 KDHALRLWNI206 QTDTLVAIFG216 GVEGHRDEVL 226 SADYDLLGEK236 IMSCGMDHSL246 KLWRINSKRM256 MNAIKESYDY266 NPNKTNRPFI 276 SQKIHFPDFS286 TRDIHRNYVD296 CVRWLGDLIL306 SKSCENAIVC316 WKPGKMEDDI 326 DKIKPSESNV336 TILGRFDYSQ346 CDIWYMRFSM356 DFWQKMLALG366 NQVGKLYVWD 376 LEVEKCTTLT391 HHKCGAAIRQ401 TSFSRDSSIL411 IAVCDDASIW421 RWDRL |
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6BN or .6BN2 or .6BN3 or :36BN;style chemicals stick;color identity;select .E:199 or .E:222 or .E:223; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile | Ligand Info | |||||
| Structure Description | EED in complex with PRC2 allosteric inhibitor EED396 | PDB:5H13 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
GILENLYFQG
75 KKCKYSFKCV85 NSLKEDHNQP95 LFGVQFNWHL111 VFATVGSNRV121 TLYECHSQGE 131 IRLLQSYVDA141 DADENFYTCA151 WTYDSNTSHP161 LLAVAGSRGI171 IRIINPITMQ 181 CIKHYVGHGN191 AINELKFHPR201 DPNLLLSVSK211 DHALRLWNIQ221 TDTLVAIFGG 231 VEGHRDEVLS241 ADYDLLGEKI251 MSCGMDHSLK261 LWRINSKRMM271 NAIKESYDYF 289 ISQKIHFPDF299 STRDIHRNYV309 DCVRWLGDLI319 LSKSCENAIV329 CWKPGKMEDD 339 IDKIKPSESN349 VTILGRFDYS359 QCDIWYMRFS369 MDFWQKMLAL379 GNQVGKLYVW 389 DLEVEDPHKA399 KCTTLTHHKC409 GAAIRQTSFS419 RDSSILIAVC429 DDASIWRWDR 439 L
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQA or .LQA2 or .LQA3 or :3LQA;style chemicals stick;color identity;select .A:94 or .A:95 or .A:97 or .A:146 or .A:148 or .A:194 or .A:238 or .A:240 or .A:365 or .A:366 or .A:367 or .A:414 or .A:415; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human Polycomb Repressive Complex 2 (PRC2) with inhibitor | PDB:5LS6 | ||||
| Method | X-ray diffraction | Resolution | 3.47 Å | Mutation | No | [18] |
| PDB Sequence |
KCKYSFKCVN
86 SLKEDHNQPL96 FGVQFNWHSK106 EGDPLVFATV116 GSNRVTLYEC126 HSQGEIRLLQ 136 SYVDADADEN146 FYTCAWTYDS156 NTSHPLLAVA166 GSRGIIRIIN176 PITMQCIKHY 186 VGHGNAINEL196 KFHPRDPNLL206 LSVSKDHALR216 LWNIQTDTLV226 AIFGGVEGHR 236 DEVLSADYDL246 LGEKIMSCGM256 DHSLKLWRIN266 SKRMMNAIKE276 SYDYNPNKTN 286 RPFISQKIHF296 PDFSTRDIHR306 NYVDCVRWLG316 DLILSKSCEN326 AIVCWKPGKM 336 EDDIDKIKPS346 ESNVTILGRF356 DYSQCDIWYM366 RFSMDFWQKM376 LALGNQVGKL 386 YVWDLEVEDP396 HKAKCTTLTH406 HKCGAAIRQT416 SFSRDSSILI426 AVCDDASIWR 436 WDRLR
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74D or .74D2 or .74D3 or :374D;style chemicals stick;color identity;select .B:213 or .B:236 or .B:237; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J Med Chem. 2022 Apr 14;65(7):5317-5333. | ||||
| REF 2 | Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction. J Med Chem. 2021 Jun 24;64(12):8194-8207. | ||||
| REF 3 | CK2-mediated phosphorylation of SUZ12 promotes PRC2 function by stabilizing enzyme active site. Nat Commun. 2022 Nov 9;13(1):6781. | ||||
| REF 4 | CRYSTAL STRUCTURE OF EED WITH MRTX-1919 | ||||
| REF 5 | CRYSTAL STRUCTURE OF EED WITH MRTX-2219 | ||||
| REF 6 | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex. Nat Chem Biol. 2017 Apr;13(4):389-395. | ||||
| REF 7 | 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 8 | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development. J Med Chem. 2020 Jul 9;63(13):7252-7267. | ||||
| REF 9 | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression. J Med Chem. 2021 Oct 14;64(19):14540-14556. | ||||
| REF 10 | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase. J Med Chem. 2017 Jan 12;60(1):415-427. | ||||
| REF 11 | 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. | ||||
| REF 12 | Structure of EED in complex with EZH2 peptide and cmpd20 | ||||
| REF 13 | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy. J Med Chem. 2017 Mar 23;60(6):2215-2226. | ||||
| REF 14 | Rapid Identification of Novel Allosteric PRC2 Inhibitors. ACS Chem Biol. 2019 Oct 18;14(10):2134-2140. | ||||
| REF 15 | Split luciferase-based biosensors for characterizing EED binders. Anal Biochem. 2017 Apr 1;522:37-45. | ||||
| REF 16 | Role of the polycomb protein EED in the propagation of repressive histone marks. Nature. 2009 Oct 8;461(7265):762-7. | ||||
| REF 17 | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun. 2016 Apr 28;7:11384. | ||||
| REF 18 | Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas. J Med Chem. 2016 Nov 10;59(21):9928-9941. | ||||
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