Structure of PDB 5tn6 Chain A Binding Site BS02

Receptor Information
>5tn6 Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7G1
InChIInChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyBGBMCMKSOQATFR-MGHWNKPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O
ACDLabs 12.01C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
CACTVS 3.385C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
CACTVS 3.385C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 2.0.6CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O
FormulaC18 H24 O2
Name(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
ChEMBLCHEMBL2029656
DrugBank
ZINCZINC000084757622
PDB chain5tn6 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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PDB5tn6 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.091 Å
Binding residue
(original residue number in PDB)		L346 L349 E353 L387 M388 H524 L525
Binding residue
(residue number reindexed from 1)		L42 L45 E49 L83 M84 H212 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tn6, PDBe:5tn6, PDBj:5tn6
PDBsum5tn6
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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