Structure of PDB 5drm Chain A Binding Site BS02

Receptor Information

>5drm Chain A (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
NSGVYTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5ET

InChI

InChI=1S/C16H10Cl2O2S/c17-13-7-9(19)1-3-11(13)15-5-6-16(21-15)12-4-2-10(20)8-14(12)18/h1-8,19-20H

InChIKey

VTUSJVDCYSEYNA-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O
CACTVS 3.385	Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl

Formula

C16 H10 Cl2 O2 S

Name

4,4'-thiene-2,5-diylbis(3-chlorophenol)

PDB chain

5drm Chain A Residue 601 [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	5drm Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.241 Å
Binding residue (original residue number in PDB)	M343 E353 L387 G420 H524 L525
Binding residue (residue number reindexed from 1)	M39 E49 L83 G116 H215 L216
Annotation score	1
Binding affinity	BindingDB: EC50=2180nM

Enzymatic activity

Enzyme Commision number

External links

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

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