Structure of PDB 1l2i Chain A Binding Site BS02

Receptor Information

>1l2i Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAH

Ligand information

Ligand ID

ETC

InChI

InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

InChIKey

MASYAWHPJCQLSW-ZIAGYGMSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O
CACTVS 3.341	CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC
CACTVS 3.341	CC[CH]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[CH]3CC
OpenEye OEToolkits 1.5.0	CC[C@@H]1Cc2cc(ccc2C3=C1c4ccc(cc4C[C@H]3CC)O)O
ACDLabs 10.04	Oc4cc3c(C2=C(c1ccc(O)cc1CC2CC)C(CC)C3)cc4

Formula

C22 H24 O2

Name

(R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL

PDB chain

1l2i Chain A Residue 600 [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	1l2i Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	L346 T347 E353 F404 G521 H524 L525
Binding residue (residue number reindexed from 1)	L42 T43 E49 F100 G208 H211 L212
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1l2i, PDBe:1l2i, PDBj:1l2i
PDBsum	1l2i
PubMed	11953755
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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