Structure of PDB 2ayr Chain A Binding Site BS01

Receptor Information
>2ayr Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA
Ligand information
Ligand IDL4G
InChIInChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3
InChIKeyNJVFOFMHUJJIMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)c5ccc2c(ccc(O)c2)c5Oc4ccc(OCCN3CCCCC3)cc4)C
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)c2ccc3cc(ccc3c2Oc4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341C[S](=O)(=O)c1ccc(cc1)c2ccc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4
FormulaC30 H31 N O5 S
Name6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOXY)PHENOXY]NAPHTHALEN-2-OL
ChEMBLCHEMBL243789
DrugBank
ZINCZINC000003937997
PDB chain2ayr Chain A Residue 201 [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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PDB2ayr A selective estrogen receptor modulator designed for the treatment of uterine leiomyoma with unique tissue specificity for uterus and ovaries in rats
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 A350 D351 E353 W383 L387 R394 M421 I424 H524 L525 K529
Binding residue
(residue number reindexed from 1)		M38 L41 T42 A45 D46 E48 W78 L82 R89 M116 I119 H219 L220 K224
Annotation score1
Binding affinityMOAD: Ki=0.51nM
PDBbind-CN: -logKd/Ki=9.29,Ki=0.51nM
BindingDB: Ki=0.47nM,EC50=10.7nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ayr, PDBe:2ayr, PDBj:2ayr
PDBsum2ayr
PubMed16250633
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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