Structure of PDB 6i65 Chain A Binding Site BS01

Receptor Information
>6i65 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 IDH3Z
InChIInChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChIKeyYQUQWHNMBPIWGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)O
CACTVS 3.385CC(C)c1ccc(O)cc1
FormulaC9 H12 O
Name4-propan-2-ylphenol
ChEMBLCHEMBL29966
DrugBank
ZINCZINC000001577074
PDB chain6i65 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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PDB6i65 Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E275 L309 V313 Y326 F435
Binding residue
(residue number reindexed from 1)		E42 L76 V80 Y93 F202
Annotation score1
Binding affinityMOAD: Kd=390.4nM
PDBbind-CN: -logKd/Ki=6.41,Kd=390.4nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6i65, PDBe:6i65, PDBj:6i65
PDBsum6i65
PubMed31127318
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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