Structure of PDB 4tuz Chain B Binding Site BS02

Receptor Information
>4tuz Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID36J
InChIInChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
InChIKeyFPQFYIAXQDXNOR-QDKLYSGJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
ACDLabs 12.01O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
FormulaC18 H24 O5
Name(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
ChEMBLCHEMBL371463
DrugBank
ZINCZINC000004025169
PDB chain4tuz 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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PDB4tuz A structural perspective on nuclear receptors as targets of environmental compounds.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L346 L349 A350 E353 L387 L391 F404 M421 H524 L525
Binding residue
(residue number reindexed from 1)		L42 L45 A46 E49 L83 L87 F100 M117 H219 L220
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4tuz, PDBe:4tuz, PDBj:4tuz
PDBsum4tuz
PubMed25500867
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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