Structure of PDB 5tn4 Chain A Binding Site BS02

Receptor Information

>5tn4 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

7FZ

InChI

InChI=1S/C17H18O2/c1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18/h3,5,7-9,16,18-19H,4,6H2,1-2H3/t16-/m0/s1

InChIKey

UCXWFKNKSWDWCD-INIZCTEOSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc(cc(C)c1O)c2ccc3[CH](O)CCc3c2
ACDLabs 12.01	Oc1c(cc(cc1C)c3cc2CCC(c2cc3)O)C
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1O)C)c2ccc3c(c2)CCC3O
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1O)C)c2ccc3c(c2)CC[C@@H]3O
CACTVS 3.385	Cc1cc(cc(C)c1O)c2ccc3[C@@H](O)CCc3c2

Formula

C17 H18 O2

Name

(1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol

PDB chain

5tn4 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	5tn4 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	1.857 Å
Binding residue (original residue number in PDB)	M343 L346 L349 A350 E353 L387 L391 R394 G521 H524 L525
Binding residue (residue number reindexed from 1)	M39 L42 L45 A46 E49 L83 L87 R90 G207 H210 L211
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tn4, PDBe:5tn4, PDBj:5tn4
PDBsum	5tn4
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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