Structure of PDB 2ouz Chain A Binding Site BS01

Receptor Information
>2ouz Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
Ligand information
Ligand IDC3D
InChIInChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
InChIKeyGXESHMAMLJKROZ-IAPPQJPRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCC5)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5)O
ACDLabs 10.04O(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3)CCN5CCCC5
CACTVS 3.341Oc1ccc2[CH]([CH](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4
FormulaC28 H31 N O2
Name(5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL;
Lasofoxifene
ChEMBLCHEMBL328190
DrugBankDB06202
ZINCZINC000003918428
PDB chain2ouz Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ouz The 2.0 A crystal structure of the ER{alpha} ligand-binding domain complexed with lasofoxifene
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T347 A350 D351 E353 W383 M421 L525
Binding residue
(residue number reindexed from 1)		T42 A45 D46 E48 W78 M116 L220
Annotation score1
Binding affinityBindingDB: IC50=4nM,EC50=3.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ouz, PDBe:2ouz, PDBj:2ouz
PDBsum2ouz
PubMed17456742
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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