Structure of PDB 8vzp Chain A Binding Site BS01

Receptor Information
>8vzp Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSNVVPSYDLLLEMLDA
Ligand information
Ligand IDA1AHW
InChIInChI=1S/C27H27NO7S/c1-34-22-12-6-19(7-13-22)28(14-15-29)36(32,33)24-16-23-25(17-2-8-20(30)9-3-17)26(27(24)35-23)18-4-10-21(31)11-5-18/h2-13,23-24,27,29-31H,14-16H2,1H3/t23-,24+,27+/m0/s1
InChIKeyAMFVUJIAKGOGTL-CLCZQPDDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CCO)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385COc1ccc(cc1)N(CCO)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CCO)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CCO)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385COc1ccc(cc1)N(CCO)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
FormulaC27 H27 N O7 S
Name(1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8vzp 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8vzp Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Resolution1.72 Å
Binding residue
(original residue number in PDB)
M343 T347 E353 W383 L384 L387 F404 M421 G521 L525 V533
Binding residue
(residue number reindexed from 1)
M38 T42 E48 W78 L79 L82 F99 M116 G213 L217 V221
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8vzp, PDBe:8vzp, PDBj:8vzp
PDBsum8vzp
PubMed38830107
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]