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 | US9580437, Example 12 | Ligand Info | |||
| Canonical SMILES | CS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(N3C2=NN=C3)NCC4=C5CCOC5=CC=C4 | ||||
| InChI | 1S/C21H19N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-8,12-13H,9-11H2,1H3,(H,22,23) | ||||
| InChIKey | GDDMEOORUYUIJL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 121433042 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6SFB EED in complex with a triazolopyrimidine | ||||||
| Method | X-ray diffraction | Resolution | 1.52 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 ECTTLTHHKC409 GAAIRQTSFS419 RDSSILIAVC429 DDASIWRWDR439 |
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| PDB ID: 7P3C EED in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [2] |
| 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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| PDB ID: 6YVJ EED in complex with a triazolopyrimidine | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [3] |
| 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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| PDB ID: 7P3J EED in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [2] |
| 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6SFC EED in complex with a methyl-thiazole | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 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: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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| PDB ID: 6YVI EED in complex with a cyano-benzofuran | ||||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [3] |
| 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 7P3G EED in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [2] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Rapid Identification of Novel Allosteric PRC2 Inhibitors. ACS Chem Biol. 2019 Oct 18;14(10):2134-2140. | ||||
| REF 2 | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J Med Chem. 2021 Dec 9;64(23):17146-17183. | ||||
| REF 3 | Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase. Bioorg Med Chem Lett. 2021 May 1;39:127904. | ||||
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