Structure of PDB 5dig Chain A Binding Site BS02

Receptor Information

>5dig Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH

Ligand information

Ligand ID

5CE

InChI

InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1

InChIKey

XVVWOISMGPCHID-OJXGSEEGSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3C(F)(F)F
OpenEye OEToolkits 1.9.2	CC12CCC(CC1CCC2O)c3ccc(cc3C(F)(F)F)O
OpenEye OEToolkits 1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O
ACDLabs 12.01	c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O

Formula

C17 H21 F3 O2

Name

(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

PDB chain

5dig 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	5dig Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	M343 E353 L387 M388 L391 F404 H524
Binding residue (residue number reindexed from 1)	M41 E51 L85 M86 L89 F102 H215
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5dig, PDBe:5dig, PDBj:5dig
PDBsum	5dig
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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