Structure of PDB 5tmz Chain B Binding Site BS02

Receptor Information
>5tmz Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7FQ
InChIInChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1
InChIKeyBREKPNLFASZYNM-NIPAYODJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C
CACTVS 3.385COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O
CACTVS 3.385COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
FormulaC26 H32 O3
Name(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
ChEMBL
DrugBank
ZINCZINC000584905350
PDB chain5tmz 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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PDB5tmz Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.207 Å
Binding residue
(original residue number in PDB)		M343 L346 E353 L387 L391 M421 H524
Binding residue
(residue number reindexed from 1)		M40 L43 E50 L84 L88 M118 H219
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tmz, PDBe:5tmz, PDBj:5tmz
PDBsum5tmz
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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