Structure of PDB 7ndo Chain A Binding Site BS01

Receptor Information

>7ndo Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRELVHMINW
AKKVPGFVDLSRHDQVHLLESAWLEILMIGLVWRSMDHPGKLLFAPDLLL
DREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIILLNSGVYT
FKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAH

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 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	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 D351 E353 I424 H524 N532 P535
Binding residue (residue number reindexed from 1)	L36 D41 E43 I114 H209 N217 P220
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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