Structure of PDB 6wok Chain B Binding Site BS01

Receptor Information

>6wok Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRSMMGLLTNLADRELVHMINW
AKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKVVPSYDLLLEMLD

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 B 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)	L346 T347 A350 D351 E353 L387 L391 R394 F404 M421 I424 G521 L525 V534 P535
Binding residue (residue number reindexed from 1)	L36 T37 A40 D41 E43 L77 L81 R84 F94 M111 I114 G209 L213 V219 P220
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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