Structure of PDB 3hlv Chain A Binding Site BS02

Receptor Information

>3hlv Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

J2Z

InChI

InChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

InChIKey

WPOCIZJTELRQMF-QFXBJFAPSA-N

SMILES

Software	SMILES
CACTVS 3.352	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O
CACTVS 3.352	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O
OpenEye OEToolkits 1.6.1	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O
OpenEye OEToolkits 1.6.1	CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O

Formula

C18 H22 O3

Name

(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one

PDB chain

3hlv Chain A Residue 1 [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	3hlv Crystal structure of human alphaER-LBD in complex with GRIP peptide and 16alpha-hydroxyestrone
Resolution	3.0 Å
Binding residue (original residue number in PDB)	M343 L346 L349 E353 R394 G521 L525
Binding residue (residue number reindexed from 1)	M37 L40 L43 E47 R88 G213 L217
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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