Structure of PDB 5e14 Chain B Binding Site BS02

Receptor Information

>5e14 Chain B (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

5KB

InChI

InChI=1S/C25H24O2/c26-23-13-9-19(10-14-23)25(20-11-15-24(27)16-12-20)22-8-4-7-21(17-22)18-5-2-1-3-6-18/h1-3,5-6,9-16,21,26-27H,4,7-8,17H2/t21-/m1/s1

InChIKey

VCHVPGQUQBYGKQ-OAQYLSRUSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)C(=C2CCC[CH](C2)c3ccccc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
CACTVS 3.385	Oc1ccc(cc1)C(=C2CCC[C@H](C2)c3ccccc3)c4ccc(O)cc4
ACDLabs 12.01	Oc1ccc(cc1)/C(c2ccc(O)cc2)=C3/CC(CCC3)c4ccccc4
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2

Formula

C25 H24 O2

Name

4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol

PDB chain

5e14 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	5e14 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.22 Å
Binding residue (original residue number in PDB)	M343 T347 E353 L387 F404 M421 F425
Binding residue (residue number reindexed from 1)	M39 T43 E49 L83 F100 M117 F121
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5e14, PDBe:5e14, PDBj:5e14
PDBsum	5e14
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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