Structure of PDB 5did Chain B Binding Site BS02

Receptor Information

>5did Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRL
AQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

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 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	5did Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	E353 L387 M388 L391 G521 H524
Binding residue (residue number reindexed from 1)	E49 L83 M84 L87 G217 H220
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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