Structure of PDB 5tmv Chain A Binding Site BS02

Receptor Information

>5tmv Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7FO

InChI

InChI=1S/C24H19IO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1

InChIKey

FWEJGVBPHYGBQX-YZUZCNPQSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O
CACTVS 3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5
ACDLabs 12.01	C2(=C(c1ccc(O)cc1)C3C(CC2O3)S(Oc4ccc(I)cc4)(=O)=O)c5ccc(cc5)O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O

Formula

C24 H19 I O6 S

Name

4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

PDB chain

5tmv 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	5tmv Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.38 Å
Binding residue (original residue number in PDB)	M343 L346 T347 E353 L387 M388 F404 E419 G420 M421 H524 M528
Binding residue (residue number reindexed from 1)	M40 L43 T44 E50 L84 M85 F101 E116 G117 M118 H212 M216
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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