Structure of PDB 5dxk Chain B Binding Site BS02

Receptor Information

>5dxk Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

5J1

InChI

InChI=1S/C22H26O2/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/h7-16,21-24H,1-6H2/t15-,16+,21-

InChIKey

XMGZSDUYJAXVID-VPTLXERWSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O
CACTVS 3.385	Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4

Formula

C22 H26 O2

Name

4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol

ChEMBL

DrugBank

ZINC

PDB chain

5dxk 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	5dxk Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.226 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 M388 F404 M421 I424 L525
Binding residue (residue number reindexed from 1)	L42 T43 A46 E49 M84 F100 M117 I120 L215
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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