Structure of PDB 5e1c Chain A Binding Site BS02

Receptor Information

>5e1c Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

5K8

InChI

InChI=1S/C24H26O6/c1-29-23(27)22(24(28)30-2)18-5-3-4-17(14-18)21(15-6-10-19(25)11-7-15)16-8-12-20(26)13-9-16/h6-13,18,22,25-26H,3-5,14H2,1-2H3/t18-/m0/s1

InChIKey

UXVAZCBFNZLQHS-SFHVURJKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	COC(=O)C(C1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC
ACDLabs 12.01	Oc1ccc(cc1)\C(=C2/CC(CCC2)C(C(=O)OC)C(OC)=O)c3ccc(cc3)O
CACTVS 3.385	COC(=O)C([CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC
CACTVS 3.385	COC(=O)C([C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC
OpenEye OEToolkits 1.9.2	COC(=O)C([C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC

Formula

C24 H26 O6

Name

dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate

PDB chain

5e1c 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	5e1c Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	1.98 Å
Binding residue (original residue number in PDB)	M343 T347 A350 E353 L387 F404 G420 M421 G521 H524 L525
Binding residue (residue number reindexed from 1)	M39 T43 A46 E49 L83 F100 G116 M117 G209 H212 L213
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5e1c, PDBe:5e1c, PDBj:5e1c
PDBsum	5e1c
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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