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Structure of PDB 8vz1 Chain A Binding Site BS01

Receptor Information
>8vz1 Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKNVVPSYDLLLEMLDAH
Ligand information
Ligand IDA1AHS
InChIInChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1
InChIKeyOHHYVRZRCKOELO-BXTSTYNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2cc(OC)ccc21
CACTVS 3.385COc1ccc2N(CCCc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
CACTVS 3.385COc1ccc2N(CCCc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
FormulaC28 H27 N O6 S
Name4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
ChEMBL
DrugBank
ZINC
PDB chain8vz1 Chain A Residue 600 [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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PDB8vz1 Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		M342 M343 L346 T347 E353 L387 M388 L391 V418 M421 I424 F425 G521 H524 V533
Binding residue
(residue number reindexed from 1)		M38 M39 L42 T43 E49 L83 M84 L87 V114 M117 I120 F121 G215 H218 V225
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8vz1, PDBe:8vz1, PDBj:8vz1
PDBsum8vz1
PubMed38830107
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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