Structure of PDB 4tuz Chain A Binding Site BS02

Receptor Information

>4tuz Chain A (length=237) 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
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

36J

InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

InChIKey

FPQFYIAXQDXNOR-QDKLYSGJSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2	CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385	C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2	C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
ACDLabs 12.01	O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C

Formula

C18 H24 O5

Name

(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

PDB chain

4tuz 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	4tuz A structural perspective on nuclear receptors as targets of environmental compounds.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	L346 L349 A350 E353 L387 L391 F404 M421 H524 L525
Binding residue (residue number reindexed from 1)	L42 L45 A46 E49 L83 L87 F100 M117 H212 L213
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4tuz, PDBe:4tuz, PDBj:4tuz
PDBsum	4tuz
PubMed	25500867
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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