Structure of PDB 5did Chain A Binding Site BS02

Receptor Information

>5did Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH

Ligand information

Ligand ID

5CK

InChI

InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1

InChIKey

FMZIZJJWAWAKON-SKILGCBUSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)c(F)c3F
OpenEye OEToolkits 1.9.2	CC12CCC(CC1CCC2O)c3ccc(c(c3F)F)O
OpenEye OEToolkits 1.9.2	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(c(c3F)F)O
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)c(F)c3F
ACDLabs 12.01	C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F

Formula

C16 H20 F2 O2

Name

(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

PDB chain

5did 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	5did 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 G521 H524 L525
Binding residue (residue number reindexed from 1)	M39 E49 L83 M84 L87 F100 G215 H218 L219
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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