Structure of PDB 6czn Chain B Binding Site BS02

Receptor Information

>6czn Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
KDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMKPLSDLLLEMLDAHR

Ligand information

Ligand ID

FNJ

InChI

InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1

InChIKey

KTDYSTOLKGILFR-FCHUYYIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(c1ccc(cc1)O)C(c2ccccc2)c3ccc(cc3)O
OpenEye OEToolkits 2.0.6	CC[C@@H](c1ccc(cc1)O)[C@H](c2ccccc2)c3ccc(cc3)O
CACTVS 3.385	CC[C@H]([C@H](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3
CACTVS 3.385	CC[CH]([CH](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01	c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3

Formula

C22 H22 O2

Name

4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol

ChEMBL

DrugBank

ZINC

PDB chain

6czn Chain B Residue 601 [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	6czn Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide
Resolution	2.5 Å
Binding residue (original residue number in PDB)	A350 E353 L387 M421 G521 L525
Binding residue (residue number reindexed from 1)	A40 E43 L77 M111 G200 L204
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6czn, PDBe:6czn, PDBj:6czn
PDBsum	6czn
PubMed
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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