Structure of PDB 5e0w Chain A Binding Site BS02

Receptor Information

>5e0w Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCLSDLLLEMLDAHR

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 A Residue 900 [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)	M343 T347 A350 E353 L387 F404 I424 H524 M528
Binding residue (residue number reindexed from 1)	M39 T43 A46 E49 L83 F100 I120 H215 M219
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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