Structure of PDB 7ndo Chain B Binding Site BS01

Receptor Information

>7ndo 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]

LTADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRELVHMIN
WAKKVPGFVDLSRHDQVHLLESAWLEILMIGLVWRSMDHPGKLLFAPDLL
LDREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIILLNSGVY
TSSTLKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHR

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

7ndo Chain B 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	7ndo A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	L346 T347 A350 D351 E353 W383 L387 F404 I424 H524 V533 P535
Binding residue (residue number reindexed from 1)	L37 T38 A41 D42 E44 W74 L78 F95 I115 H213 V222 P224
Annotation score	1
Binding affinity	BindingDB: IC50=1.8nM,EC50=2.4nM,Ki=0.37nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7ndo, PDBe:7ndo, PDBj:7ndo
PDBsum	7ndo
PubMed	34006920
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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