Structure of PDB 5die Chain B Binding Site BS02

Receptor Information

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

SLALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5CJ

InChI

InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1

InChIKey

YBEWPYOAFFTAGI-YFESCLGYSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3cc(F)c(O)c(F)c3F
OpenEye OEToolkits 1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(c(c(c3F)F)O)F
ACDLabs 12.01	CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O
OpenEye OEToolkits 1.9.2	CC12CCC(CC1CCC2O)c3cc(c(c(c3F)F)O)F
CACTVS 3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(F)c(O)c(F)c3F

Formula

C16 H19 F3 O2

Name

(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol

PDB chain

5die 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	5die Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	M343 L346 L349 A350 E353 L387 M388 M421 H524
Binding residue (residue number reindexed from 1)	M37 L40 L43 A44 E47 L81 M82 M115 H212
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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