Structure of PDB 5dks Chain B Binding Site BS02

Receptor Information

>5dks Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKPLSDLLLEMLDAHR

Ligand information

Ligand ID

5C6

InChI

InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3

InChIKey

DUNBTGNJKIWECA-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01	CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 1.9.2	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5

Formula

C32 H27 N O2

Name

4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol

PDB chain

5dks 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	5dks Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	M342 M343 L346 T347 A350 E353 L387 F404 M421 F425 G521 H524 L525
Binding residue (residue number reindexed from 1)	M36 M37 L40 T41 A44 E47 L81 F98 M112 F116 G205 H208 L209
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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