Structure of PDB 2fai Chain A Binding Site BS02

Receptor Information

>2fai Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

459

InChI

InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

InChIKey

YMSZEVAWRFDVQX-GHVWTTSJSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO
ACDLabs 10.04	Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO
OpenEye OEToolkits 1.5.0	CC1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3)O)CO
CACTVS 3.341	C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3

Formula

C17 H24 O3

Name

4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

PDB chain

2fai Chain A Residue 101 [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	2fai Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	M343 L346 E353 H524
Binding residue (residue number reindexed from 1)	M39 L42 E49 H212
Annotation score	1
Binding affinity	MOAD: Ki=570nM PDBbind-CN: -logKd/Ki=6.24,Ki=570nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2fai, PDBe:2fai, PDBj:2fai
PDBsum	2fai
PubMed	16648639
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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