Structure of PDB 3q95 Chain B Binding Site BS02

Receptor Information

>3q95 Chain B (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNL
ADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHP
GKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLK
SIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQ
QHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
HAP

Ligand information

Ligand ID

ESL

InChI

InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

InChIKey

PROQIPRRNZUXQM-ZXXIGWHRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O

Formula

C18 H24 O3

Name

ESTRIOL;
1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL

PDB chain

3q95 Chain B Residue 700 [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	3q95 Crystal structure of human estrogen receptor alpha LBD in complex with GRIP peptide and Estriol
Resolution	2.05 Å
Binding residue (original residue number in PDB)	E353 L387 F404 H524 L525
Binding residue (residue number reindexed from 1)	E54 L88 F105 H225 L226
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3q95, PDBe:3q95, PDBj:3q95
PDBsum	3q95
PubMed
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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