Structure of PDB 8w07 Chain D Binding Site BS01

Receptor Information
>8w07 Chain D (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYSMMGLLTNLADRELVHMINWAKR
VPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKS
LEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYVPSYDLLLEMLDA
Ligand information
Ligand IDA1AHZ
InChIInChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m0/s1
InChIKeyRPRGKRWEFAPSPF-WTNLLYQRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
CACTVS 3.385COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
FormulaC31 H33 N O6 S
Name(1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8w07 Chain D 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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PDB8w07 Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Resolution1.83 Å
Binding residue
(original residue number in PDB)
M343 T347 A350 E353 W383 F404 G521 L525
Binding residue
(residue number reindexed from 1)
M30 T34 A37 E40 W70 F91 G203 L207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8w07, PDBe:8w07, PDBj:8w07
PDBsum8w07
PubMed38830107
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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