Structure of PDB 5kra Chain A Binding Site BS02

Receptor Information
>5kra Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFK
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID6WS
InChIInChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
InChIKeyUCNVFOCBFJOQAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl
FormulaC14 H8 Cl4
Name1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
ChEMBLCHEMBL363207
DrugBank
ZINCZINC000001530006
PDB chain5kra 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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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)		L346 A350 E353 F404 M421 I424 F425 L428
Binding residue
(residue number reindexed from 1)		L37 A41 E44 F95 M109 I112 F113 L116
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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