Structure of PDB 5krc Chain B Binding Site BS02

Receptor Information
>5krc Chain B (length=238) 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
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH
Ligand information
Ligand IDZER
InChIInChI=1S/C18H22O5/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/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
InChIKeyMBMQEIFVQACCCH-QBODLPLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O
ACDLabs 12.01O=C1OC(CCCC(=O)CCCC=Cc2cc(O)cc(O)c12)C
OpenEye OEToolkits 1.7.6C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O
CACTVS 3.385C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
CACTVS 3.385C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
FormulaC18 H22 O5
Name(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
Zearalenone
ChEMBLCHEMBL454173
DrugBank
ZINCZINC000003881412
PDB chain5krc Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5krc Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L346 T347 L349 A350 E353 L387 M388 L391 F404 M421 I424 G521
Binding residue
(residue number reindexed from 1)		L42 T43 L45 A46 E49 L83 M84 L87 F100 M117 I120 G209
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5krc, PDBe:5krc, PDBj:5krc
PDBsum5krc
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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