Structure of PDB 6vgh Chain A Binding Site BS01

Receptor Information
>6vgh Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRSMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKSGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTL
KSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYNVVPLSDLLLEMLDAHRLH
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 A 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)		M343 L346 T347 A350 D351 E353 W383 L384 F404 M421 I424 L525
Binding residue
(residue number reindexed from 1)		M32 L35 T36 A39 D40 E42 W72 L73 F93 M108 I111 L209
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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