Structure of PDB 5krk Chain A Binding Site BS02

Receptor Information
>5krk 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]
SLALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSN
KGMEHLYSMKCKNVPLSDLLLEMLDAHR
Ligand information
Ligand ID6WQ
InChIInChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2
InChIKeyVHFWLOXCPAFWPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
CACTVS 3.385Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
FormulaC22 H17 Br O2
Name4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
ChEMBL
DrugBank
ZINCZINC000584905220
PDB chain5krk Chain A 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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PDB5krk Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.391 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M421 I424 H524 L525
Binding residue
(residue number reindexed from 1)		L38 T39 A42 E45 L79 M113 I116 H205 L206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5krk, PDBe:5krk, PDBj:5krk
PDBsum5krk
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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