Structure of PDB 6v87 Chain A Binding Site BS01

Receptor Information

>6v87 Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGDHIHRV
LDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSM
KSPLSDLLLEMLD

Ligand information

Ligand ID

OHT

InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

InChIKey

TXUZVZSFRXZGTL-QPLCGJKRSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
OpenEye OEToolkits 1.5.0	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
OpenEye OEToolkits 1.5.0	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
ACDLabs 10.04	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
CACTVS 3.341	CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3

Formula

C26 H29 N O2

Name

4-HYDROXYTAMOXIFEN

PDB chain

6v87 Chain A 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	6v87 Estrogen Receptor Alpha
Resolution	2.4 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 W383 H524 L525
Binding residue (residue number reindexed from 1)	L33 T34 A37 E40 W70 H196 L197
Annotation score	1
Binding affinity	BindingDB: IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6v87, PDBe:6v87, PDBj:6v87
PDBsum	6v87
PubMed
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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