Structure of PDB 5e0x Chain B Binding Site BS02

Receptor Information

>5e0x 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]

SLALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5KD

InChI

InChI=1S/C26H26O3/c1-29-25-15-9-18(10-16-25)21-3-2-4-22(17-21)26(19-5-11-23(27)12-6-19)20-7-13-24(28)14-8-20/h5-16,21,27-28H,2-4,17H2,1H3/t21-/m0/s1

InChIKey

GRAXEIZXWPNVOA-NRFANRHFSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
CACTVS 3.385	COc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
ACDLabs 12.01	Oc1ccc(cc1)\C(=C2/CC(CCC2)c3ccc(OC)cc3)c4ccc(cc4)O
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2

Formula

C26 H26 O3

Name

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

PDB chain

5e0x 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	5e0x Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.014 Å
Binding residue (original residue number in PDB)	E353 L387 G420 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	E45 L79 G112 M113 I116 H206 L207
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5e0x, PDBe:5e0x, PDBj:5e0x
PDBsum	5e0x
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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