Structure of PDB 5kra Chain B Binding Site BS02

Receptor Information
>5kra Chain B (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID6WT
InChIInChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChIKeyYVGGHNCTFXOJCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
CACTVS 3.385Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
FormulaC14 H9 Cl5
Name1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene
ChEMBLCHEMBL416898
DrugBankDB13424
ZINCZINC000001530011
PDB chain5kra 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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PDB5kra Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		A350 E353 F404 M421 F425 L428 L525
Binding residue
(residue number reindexed from 1)		A46 E49 F100 M114 F118 L121 L216
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kra, PDBe:5kra, PDBj:5kra
PDBsum5kra
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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