Structure of PDB 4znv Chain B Binding Site BS02

Receptor Information

>4znv Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAP

Ligand information

Ligand ID

4Q7

InChI

InChI=1S/C25H22O7S/c1-30-19-4-2-3-5-20(19)32-33(28,29)22-14-21-23(15-6-10-17(26)11-7-15)24(25(22)31-21)16-8-12-18(27)13-9-16/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1

InChIKey

NLMJEHBWNOTMAI-SGIRGMQISA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(cccc4)OC)=O)c5ccc(O)cc5
CACTVS 3.385	COc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2	COc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	COc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2	COc1ccccc1OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O

Formula

C25 H22 O7 S

Name

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

PDB chain

4znv 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	4znv Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	1.771 Å
Binding residue (original residue number in PDB)	E353 L387 M388 L391 F404 G420 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	E49 L83 M84 L87 F100 G116 M117 I120 H215 L216
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4znv, PDBe:4znv, PDBj:4znv
PDBsum	4znv
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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