Structure of PDB 7ujc Chain B Binding Site BS01

Receptor Information

>7ujc Chain B (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDSMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYEEKD
HIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGME
HLYSMPLSDLLLEMLDA

Ligand information

Ligand ID

RAL

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5

Formula

C28 H27 N O4 S

Name

RALOXIFENE

PDB chain

7ujc 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	7ujc Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Resolution	1.78 Å
Binding residue (original residue number in PDB)	L346 T347 A350 D351 E353 L354 W383 L391 F404 I424 L525
Binding residue (residue number reindexed from 1)	L33 T34 A37 D38 E40 L41 W70 L78 F91 I111 L202
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7ujc, PDBe:7ujc, PDBj:7ujc
PDBsum	7ujc
PubMed	35575456
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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