Structure of PDB 5drj Chain A Binding Site BS02

Receptor Information

>5drj Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5EU

InChI

InChI=1S/C17H12Cl2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3

InChIKey

SYKYEGTTWRENSH-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)c3
OpenEye OEToolkits 1.9.2	Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O
CACTVS 3.385	Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl

Formula

C17 H12 Cl2 O2 S

Name

4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)

PDB chain

5drj 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	5drj Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.07 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L387 M421 G521 H524
Binding residue (residue number reindexed from 1)	M39 L42 E49 L83 M117 G207 H210
Annotation score	1
Binding affinity	BindingDB: EC50=101nM

Enzymatic activity

Enzyme Commision number

External links

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

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