Structure of PDB 5di7 Chain A Binding Site BS02

Receptor Information

>5di7 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]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5CQ

InChI

InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1

InChIKey

ZTEAIIVUHZBCFL-RMHZUWNSSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3C2
ACDLabs 12.01	c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O)C)O
CACTVS 3.385	Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2

Formula

C17 H24 O2

Name

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

PDB chain

5di7 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	5di7 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.241 Å
Binding residue (original residue number in PDB)	M343 E353 F404 G521 H524
Binding residue (residue number reindexed from 1)	M39 E49 F100 G214 H217
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5di7, PDBe:5di7, PDBj:5di7
PDBsum	5di7
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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