Structure of PDB 5tn5 Chain A Binding Site BS02

Receptor Information

>5tn5 Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7G0

InChI

InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15-,16-/m0/s1

InChIKey

CEOUGJNTPKXUFS-SDADXPQNSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6	CC12CCC(CC1CCC2O)c3ccc(cc3)O
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc(cc3)O
ACDLabs 12.01	c1c(ccc(c1)C2CC3C(CC2)(C(CC3)O)C)O

Formula

C16 H22 O2

Name

(1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

PDB chain

5tn5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5tn5 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	1.892 Å
Binding residue (original residue number in PDB)	E353 F404 H524
Binding residue (residue number reindexed from 1)	E50 F101 H211
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tn5, PDBe:5tn5, PDBj:5tn5
PDBsum	5tn5
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]