Structure of PDB 6vjd Chain B Binding Site BS01

Receptor Information
>6vjd Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLD
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 chain6vjd Chain B Residue 601 [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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PDB6vjd Estrogen Receptor Alpha
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A350 D351 E353 W383 F404 V533
Binding residue
(residue number reindexed from 1)		A41 D42 E44 W74 F95 V223
Annotation score1
Binding affinityBindingDB: IC50=4nM,EC50=3.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vjd, PDBe:6vjd, PDBj:6vjd
PDBsum6vjd
PubMed
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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