Structure of PDB 4pps Chain A Binding Site BS02

Receptor Information

>4pps Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMIWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

ESE

InChI

InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1

InChIKey

CEOUGJNTPKXUFS-VDERGJSUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3)O
OpenEye OEToolkits 1.7.6	CC12CCC(CC1CCC2O)c3ccc(cc3)O
CACTVS 3.385	C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3
CACTVS 3.385	C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3
ACDLabs 12.01	Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C

Formula

C16 H22 O2

Name

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

PDB chain

4pps 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	4pps Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Resolution	1.929 Å
Binding residue (original residue number in PDB)	L346 E353 F404 G521 H524
Binding residue (residue number reindexed from 1)	L42 E49 F99 G211 H214
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4pps, PDBe:4pps, PDBj:4pps
PDBsum	4pps
PubMed	24771768
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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