Structure of PDB 6vgh Chain B Binding Site BS01

Receptor Information
>6vgh Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVEMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSVPLSDLLLEMLD
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 chain6vgh 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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PDB6vgh Ligand Binding Domain
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L346 A350 D351 E353 W383 L384 L525
Binding residue
(residue number reindexed from 1)		L37 A41 D42 E44 W74 L75 L213
Annotation score1
Binding affinityBindingDB: IC50=4nM,EC50=3.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vgh, PDBe:6vgh, PDBj:6vgh
PDBsum6vgh
PubMed
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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