Structure of PDB 6pet Chain B Binding Site BS01

Receptor Information

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

LALSLTADQMVSALLDAEPPILYSEYDPTSMMGLLTNLADRELVHMINWA
KRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTF
TLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKPSYDLLLEML

Ligand information

Ligand ID

ODY

InChI

InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1

InChIKey

UEGMBSNOWSMURK-MHZLTWQESA-N

SMILES

Software	SMILES
CACTVS 3.385	CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7	CC1=C(C(Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
CACTVS 3.385	CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7	CC1=C([C@@H](Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
ACDLabs 12.01	C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C

Formula

C28 H28 F N O4

Name

(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol

PDB chain

6pet 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	6pet Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Resolution	2.203 Å
Binding residue (original residue number in PDB)	L346 T347 L349 A350 D351 E353 L391 F404 M421 H524 L525
Binding residue (residue number reindexed from 1)	L35 T36 L38 A39 D40 E42 L80 F93 M110 H210 L211
Annotation score	1
Binding affinity	BindingDB: IC50=0.050000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6pet, PDBe:6pet, PDBj:6pet
PDBsum	6pet
PubMed	31311734
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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