Structure of PDB 6i64 Chain A Binding Site BS01

Receptor Information
>6i64 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLEAK
Ligand information
Ligand IDH48
InChIInChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
InChIKeyHCNHNBLSNVSJTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)O)c2ccc(cc2)O
CACTVS 3.385CC(c1ccc(O)cc1)c2ccc(O)cc2
FormulaC14 H14 O2
Name4-[1-(4-hydroxyphenyl)ethyl]phenol
ChEMBLCHEMBL2392656
DrugBank
ZINCZINC000000057029
PDB chain6i64 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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PDB6i64 Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		E275 M306 L309 Y326 N346 I349 F435
Binding residue
(residue number reindexed from 1)		E42 M73 L76 Y93 N113 I116 F202
Annotation score1
Binding affinityMOAD: Kd=48.7nM
PDBbind-CN: -logKd/Ki=7.31,Kd=48.7nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6i64, PDBe:6i64, PDBj:6i64
PDBsum6i64
PubMed31127318
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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