Structure of PDB 5tn9 Chain C Binding Site BS01

Receptor Information

>5tn9 Chain C (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLK
SLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSVVPSYDLLLEMLDA

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 C 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)	A350 D351 E353 I424 L525 V533 V534 P535
Binding residue (residue number reindexed from 1)	A44 D45 E47 I111 L208 V211 V212 P213
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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