Structure of PDB 4dma Chain B Binding Site BS02

Receptor Information

>4dma Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKAKNVVPLYDLLLEMLDAHR

Ligand information

Ligand ID

0L8

InChI

InChI=1S/C17H13BrO3/c18-16-8-11(9-19)7-15(13-5-6-21-10-13)17(16)12-1-3-14(20)4-2-12/h1-8,10,19-20H,9H2

InChIKey

VXUYUWOEWFNCIK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2c(cc(cc2Br)CO)c3ccoc3)O
CACTVS 3.370	OCc1cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3
ACDLabs 12.01	Brc1cc(cc(c1c2ccc(O)cc2)c3ccoc3)CO

Formula

C17 H13 Br O3

Name

2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol

PDB chain

4dma Chain B Residue 1701 [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	4dma Structural basis for a molecular allosteric control mechanism of cofactor binding to nuclear receptors.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	T1347 A1350 E1353 M1421 H1524 L1525 L1540
Binding residue (residue number reindexed from 1)	T45 A48 E51 M119 H211 L212 L227
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4dma, PDBe:4dma, PDBj:4dma
PDBsum	4dma
PubMed	22355136
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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