Structure of PDB 5dyd Chain A Binding Site BS02

Receptor Information

>5dyd Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKCKNVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5K1

InChI

InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1

InChIKey

OTONLNOSZVKIHK-IBGZPJMESA-N

SMILES

Software	SMILES
CACTVS 3.385	CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
CACTVS 3.385	CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(CCC3)SC
OpenEye OEToolkits 1.9.2	CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2	CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

Formula

C20 H22 O2 S

Name

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

PDB chain

5dyd 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	5dyd Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.485 Å
Binding residue (original residue number in PDB)	M343 L346 T347 A350 E353 L387 F404 L525
Binding residue (residue number reindexed from 1)	M33 L36 T37 A40 E43 L77 F94 L203
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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