Structure of PDB 5tn9 Chain B Binding Site BS01

Receptor Information

>5tn9 Chain B (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRV
PGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQ
GMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVEEKDHIHRVLD
KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSVVP
SYDLLLEMLDA

Ligand information

Ligand ID

7EC

InChI

InChI=1S/C31H32BrNO6S/c32-23-8-14-26(15-9-23)39-40(35,36)28-20-27-29(21-4-10-24(34)11-5-21)30(31(28)38-27)22-6-12-25(13-7-22)37-19-18-33-16-2-1-3-17-33/h4-15,27-28,31,34H,1-3,16-20H2/t27-,28+,31+/m0/s1

InChIKey

HDHZSSXXZAIHCP-WTNLLYQRSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5
ACDLabs 12.01	c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O
CACTVS 3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5

Formula

C31 H32 Br N O6 S

Name

4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

PDB chain

5tn9 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	5tn9 Exploring the Structural Compliancy versus Specificity of the Estrogen Receptor Using Isomeric Three-Dimensional Ligands.
Resolution	2.253 Å
Binding residue (original residue number in PDB)	T347 A350 D351 E353 V533 P535
Binding residue (residue number reindexed from 1)	T33 A36 D37 E39 V198 P200
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tn9, PDBe:5tn9, PDBj:5tn9
PDBsum	5tn9
PubMed	28032978
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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