Structure of PDB 5e0w Chain B Binding Site BS02

Receptor Information

>5e0w 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]

SLALSLTADQMVSALLDAEPPILYSETRPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5KE

InChI

InChI=1S/C25H24O3/c26-22-10-4-17(5-11-22)20-2-1-3-21(16-20)25(18-6-12-23(27)13-7-18)19-8-14-24(28)15-9-19/h4-15,20,26-28H,1-3,16H2/t20-/m0/s1

InChIKey

KKDNIKQNZPHESK-FQEVSTJZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O
CACTVS 3.385	Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2	c1cc(ccc1[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O
CACTVS 3.385	Oc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
ACDLabs 12.01	Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCCC(c3ccc(cc3)O)C4

Formula

C25 H24 O3

Name

4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol

PDB chain

5e0w Chain B Residue 901 [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	5e0w Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	E353 L387 F404 E419 G420 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	E46 L80 F97 E112 G113 M114 I117 H206 L207
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5e0w, PDBe:5e0w, PDBj:5e0w
PDBsum	5e0w
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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