Structure of PDB 5e15 Chain B Binding Site BS02

Receptor Information

>5e15 Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

5KA

InChI

InChI=1S/C25H31FO3/c26-16-1-2-17-29-18-15-19-3-5-20(6-4-19)25(21-7-11-23(27)12-8-21)22-9-13-24(28)14-10-22/h7-14,19,27-28H,1-6,15-18H2

InChIKey

KVNYDSVWDPQPMD-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3\CCC(CCOCCCCF)CC3
CACTVS 3.385	Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)CC2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=C2CCC(CC2)CCOCCCCF)c3ccc(cc3)O)O

Formula

C25 H31 F O3

Name

4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol

PDB chain

5e15 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	5e15 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	T347 A350 E353 L387 F404 L525 L540
Binding residue (residue number reindexed from 1)	T43 A46 E49 L83 F100 L212 L224
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5e15, PDBe:5e15, PDBj:5e15
PDBsum	5e15
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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