Structure of PDB 5tm4 Chain A Binding Site BS04

Receptor Information

>5tm4 Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMSDLLLEMLDAHR

Ligand information

Ligand ID

7E3

InChI

InChI=1S/C29H27ClO8S/c30-20-4-3-5-23(16-20)38-39(34,35)25-17-24-27(18-7-11-21(31)12-8-18)28(29(25)37-24)19-9-13-22(14-10-19)36-15-2-1-6-26(32)33/h3-5,7-14,16,24-25,29,31H,1-2,6,15,17H2,(H,32,33)/t24-,25+,29+/m0/s1

InChIKey

HNARFQKWJFMVHB-BOCWGRARSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCC(=O)O)c5ccc(cc5)O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCC(=O)O)c5ccc(cc5)O
ACDLabs 12.01	C=1(C3CC(C(C=1c2ccc(cc2)OCCCCC(O)=O)O3)S(Oc4cccc(c4)Cl)(=O)=O)c5ccc(cc5)O
CACTVS 3.385	OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5

Formula

C29 H27 Cl O8 S

Name

5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid

PDB chain

5tm4 Chain A Residue 603 [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	5tm4 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	M343 A350 E353 M388 F404 M421 I424 G521 H524 L525 M528 L540
Binding residue (residue number reindexed from 1)	M39 A46 E49 M84 F100 M117 I120 G209 H212 L213 M216 L220
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tm4, PDBe:5tm4, PDBj:5tm4
PDBsum	5tm4
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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