Structure of PDB 3dt3 Chain B Binding Site BS01

Receptor Information

>3dt3 Chain B (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCNVVPLYDLLLEMLDAHR

Ligand information

Ligand ID

369

InChI

InChI=1S/C23H18O4/c1-14-11-16-13-19(26)7-10-21(16)23(27-20-8-5-17(24)6-9-20)22(14)15-3-2-4-18(25)12-15/h2-13,24-26H,1H3

InChIKey

OKUBOIRIRQHVSM-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc2cc(ccc2c(c1c3cccc(c3)O)Oc4ccc(cc4)O)O
CACTVS 3.341	Cc1cc2cc(O)ccc2c(Oc3ccc(O)cc3)c1c4cccc(O)c4
ACDLabs 10.04	O(c2c(c1cccc(O)c1)c(cc3c2ccc(O)c3)C)c4ccc(O)cc4

Formula

C23 H18 O4

Name

5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol

PDB chain

3dt3 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3dt3 Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 F404 G521 L525
Binding residue (residue number reindexed from 1)	L41 T42 A45 E48 F99 G214 L218
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3dt3, PDBe:3dt3, PDBj:3dt3
PDBsum	3dt3
PubMed	18722117
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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