Structure of PDB 6k3n Chain A Binding Site BS01

Receptor Information
>6k3n Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIG
WAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYI
MDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMH
IEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKA
VQHFYNIKLEGKVPMHKLFLEMLEAKV
Ligand information
Ligand IDCW6
InChIInChI=1S/C15H15FO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
InChIKeyXMEGCBLYVCFWLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O
CACTVS 3.385CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2
FormulaC15 H15 F O2
Name2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
ChEMBL
DrugBank
ZINC
PDB chain6k3n Chain A Residue 501 [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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PDB6k3n Evaluation of the Influence of Halogenation on the Binding of Bisphenol A to the Estrogen-Related Receptor gamma.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L268 E275 L309 Y326 L345 N346 I349 F435
Binding residue
(residue number reindexed from 1)		L37 E44 L78 Y95 L114 N115 I118 F204
Annotation score1
Binding affinityMOAD: ic50=5.3nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6k3n, PDBe:6k3n, PDBj:6k3n
PDBsum6k3n
PubMed32105061
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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