Structure of PDB 5dxq Chain A Binding Site BS02

Receptor Information

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

LALSLTADQMVSALLDAEPPILYSEYFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMKCKNVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5HZ

InChI

InChI=1S/C22H24O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,23-24H,1-6H2/t15-,16+

InChIKey

HKDFNAQPYYZDPP-IYBDPMFKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=C2C3CCCC2CCC3)c4ccc(cc4)O)O
CACTVS 3.385	Oc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4
ACDLabs 12.01	C1CCC\2CCCC1C/2=C(/c3ccc(O)cc3)c4ccc(cc4)O

Formula

C22 H24 O2

Name

4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol

ChEMBL

DrugBank

ZINC

PDB chain

5dxq Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5dxq Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 M388 F404 M421 L525
Binding residue (residue number reindexed from 1)	L36 T37 A40 E43 M78 F94 M111 L205
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

[Back to BioLiP]