Structure of PDB 1r5k Chain B Binding Site BS01

Receptor Information
>1r5k Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEML
Ligand information
Ligand IDGW5
InChIInChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-
InChIKeyHJQQVNIORAQATK-DDJBQNAASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC/C(=C(\c1ccccc1)/c2ccc(cc2)/C=C/C(=O)O)/c3ccccc3
CACTVS 3.385CCC(c1ccccc1)=C(c2ccccc2)c3ccc(C=CC(O)=O)cc3
CACTVS 3.385CCC(/c1ccccc1)=C(\c2ccccc2)c3ccc(\C=C\C(O)=O)cc3
ACDLabs 10.04O=C(O)\C=C\c3ccc(\C(=C(/c1ccccc1)CC)c2ccccc2)cc3
OpenEye OEToolkits 1.7.5CCC(=C(c1ccccc1)c2ccc(cc2)C=CC(=O)O)c3ccccc3
FormulaC25 H22 O2
Name(2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID;
GW5638;
DPC 974
ChEMBLCHEMBL33899
DrugBank
ZINC
PDB chain1r5k 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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PDB1r5k Structural basis for an unexpected mode of SERM-mediated ER antagonism.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T347 A350 D351 F404 M421 G521 L525 Y537
Binding residue
(residue number reindexed from 1)		T38 A41 D42 F95 M112 G212 L216 Y228
Annotation score1
Binding affinityBindingDB: EC50=390nM,IC50=>1270nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1r5k, PDBe:1r5k, PDBj:1r5k
PDBsum1r5k
PubMed15893725
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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