Structure of PDB 6wok Chain A Binding Site BS01

Receptor Information

>6wok Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDSMMGLLTNLADRELVHMINWAKR
VPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTSLE
EKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMKCKNVVPSYDLLLEMLD

Ligand information

Ligand ID

U6D

InChI

InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1

InChIKey

YENNSFZGAPUOQB-XGCWNURASA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
OpenEye OEToolkits 2.0.7	CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F
CACTVS 3.385	C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
OpenEye OEToolkits 2.0.7	C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F
ACDLabs 12.01	C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C

Formula

C28 H33 F4 N3 O

Name

(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

PDB chain

6wok Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6wok Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Resolution	2.309 Å
Binding residue (original residue number in PDB)	M343 L346 T347 L349 A350 D351 L391 R394 F404 M421 I424 G521 L525 V533 P535
Binding residue (residue number reindexed from 1)	M30 L33 T34 L36 A37 D38 L78 R81 F91 M108 I111 G201 L205 V213 P215
Annotation score	1
Binding affinity	MOAD: ic50=1.6nM BindingDB: IC50=0.079433nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6wok, PDBe:6wok, PDBj:6wok
PDBsum	6wok
PubMed	32551022
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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