Structure of PDB 6czn Chain A Binding Site BS02

Receptor Information

>6czn Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSLTADQMVSALLDAEPPILYSSEASMMGLLTNLADRELVHMINWAKRVP
GFVDLTDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNKEGM
VEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSLEEKDHIHR
VLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYL
SDLLLEMLDAHR

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 A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

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

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 W383 L387 M421 G521 H524 L525
Binding residue (residue number reindexed from 1)	A35 E38 W66 L70 M100 G194 H197 L198
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)

[Back to BioLiP]