Structure of PDB 1err Chain A Binding Site BS01

Receptor Information

>1err Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMPLYDLLLEMLDAH

Ligand information

Ligand ID

RAL

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5

Formula

C28 H27 N O4 S

Name

RALOXIFENE

PDB chain

1err Chain A Residue 600 [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	1err Molecular basis of agonism and antagonism in the oestrogen receptor.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	L346 T347 A350 D351 E353 L354 W383 L387 F404 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	L40 T41 A44 D45 E47 L48 W77 L81 F98 M115 I118 H208 L209
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.11,IC50=7.7nM BindingDB: IC50=1.8nM,EC50=2.4nM,Ki=0.37nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1err, PDBe:1err, PDBj:1err
PDBsum	1err
PubMed	9338790
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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